The “Bagus Papers”

Department of Chemistry, University of North Texas, Denton, TX 76203-5017, USA and

C. J. Nelin Consulting, Austin, TX, USA

 

 

Publications – 2021

  1. C. R. Brundle, B. V. Crist, and Paul S. Bagus, “Accuracy limitations for composition analysis by XPS using relative peak intensities: LiF as an example” J. Vac. Sci. Tech. A 39, 013202 (2021).
  2. Paul S. Bagus, Connie J. Nelin, C. R. Brundle, B. V. Crist , N. Lahiri, and Kevin M. Rosso, “Combined Multiplet Theory and Experiment for the Fe 2p and 3p XPS of FeO and Fe2O3”. J. chem. Phys. 154, 094709 (2021).

Publications – 2020

  1. Bagus, P.S., C.J. Nelin, C.R. Brundle, N. Lahiri, E.S. Ilton, and K.M. Rosso (2019). “Analysis of the Fe 2p XPS for Hematite a Fe2O3: Consequences of Covalent Bonding and Orbital Splittings on Multiplet Splittings.” Journal of Chemical Physics 152, 014704 (2020).
  2. Bagus, P.S., C. R. Brundle, and E.S. Ilton (2020). “A Rigorous Non-empirical Theoretical Analysis of the 2p XPS of NiO: Is It Necessary To Invoke Nonlocal Screening?”. Journal of Electroanalytical Chemistry 875, 114135 (2020) DOI: 10.1016/j.jelechem_2020.114135.
  3. Paul S. Bagus and Francesc Illas, “Orbitals Permit the Interpretation of Core-Level Spectroscopies in Terms of Chemistry”, Catalysis Lett. 150, 1457 (2020).
  4. Paul S. Bagus, Carmen Sousa, and Francesc Illas, “Limitations of the Equivalent Core Model For Understanding Core-Level Spectroscopies”. Phys. Chem. Chem. Phys. 22, 22671 (2020).
  5. Paul S. Bagus, Connie J. Nelin, C. R. Brundle, B. V. Crist, N. Lahiri, and Kevin M. Rosso, “Covalency In Fe2O3 and FeO: Consequences For XPS Satellite Intensity”, J. Chem. Phys. 153, 194702 (2020).

Publications – 2019

  1. Paul S. Bagus, Carmen Sousa, and Francesc Illas, “Differential Many-Body Effects For Initial And Core-Ion States: Impact On XPS Spectra”, Theorect. Chem. Acct., 138, 61 (2019).
  2. Tonya Vitova, Horst Geckeis, Paul S. Bagus, “First application of Pu M5 edge high energy resolution X-ray emission and absorption spectroscopy for electronic structure studies of Pu”, Actinide Research Quarterly, 15 February 2019.
  3. Paul Bagus, Michel Sassi, and Kevin Rosso, :Cluster Embedding of Ionic systems: Point Charges and Extended Ions”, J. Chem. Phys., 151, 044107 (2019); DOI 10.1063/1.5108728
  4. Carmen Sousa, Paul S. Bagus, and Francesc Illas, Approaching Multiplet Splitting in X-Ray Photoelectron Spectra by Density Functional Theory Methods: NO and O2 Molecules As Case Examples, Chem. Phys. Lett., 731, 136617 (2019).
  5. Paul S. Bagus, Connie J. Nelin, C. R. Brundle, and Scott A. Chambers. “A New Mechanism For XPS Line Broadening: The 2p-XPS of Ti(IV)”, J. Phys. Chem. 123, 7705 (2019). DOI: 10.1021/acs.jpcc.8b05576
  6. Bagus P.S., E.R. Batista, and R.L. Martin (2019). “Electronic Structure Theory of Plutonium Molecules and Compounds”, Plutonium Handbook, D.J. Clark, D.A. Geeson, and R.J. Hanrahan Jr. Volume 4, Chapter 28, American Nuclear Society ISBN: 978-0-89448-201-4.
  7. Paul S. Bagus, Connie J. Nelin, Xunhua Zhao, Sergey V. Levchenko, Earl Davis, Xuefei Weng, Florian Späth, Christian Papp, Helmut Kuhlenbeck, and Hans-Joachim Freund, “Revisiting Surface Core Level Shifts for Ionic Compounds” Phys. Rev. B, 100, 115419 (2019). DOI: 10.1103/PhysRevB.100.115419.
  8. 8. Paul S. Bagus, Connie J. Nelin, Sergey Levchenko, Xunhua Zhao, Earl Davis, Helmut Kuhlenbeck, and Hans-Joachim Freund. “Surface Core Level BE Shifts for CaO(100): Insights Into Physical Origins”, Chem. Chem. Phys., 21, 25431 (2019). DOI: 10.1039/c9cp04847b.

Publications – 2018

  1. Paul S. Bagus, Connie J. Nelin, Michel Sassi, Eugene S. Ilton, and Kevin M. Rosso, “Consequences of Realistic Embedding for the L2,3 Edge XAS of a‑Fe2O3”, Chem. Chem. Phys., 20, 4396 (2018); DOI: 10.1039/c7cp96926.
  2. Paul S. Bagus, Eugene S. Ilton, and Connie, J. Nelin, “Extracting Chemical Information From XPS Spectra: A Perspective”, Catalysis Lett. 148, 1785 (2018); DOI:10.1007/s10562-018-2417-1

Publications – 2017

  1. T. Vitova, I. Pidchenko, D. Fellhauer, P. S. Bagus, Y. Joly, T. Prüßmann, S. Bahl, E. Gonzalez-Robles, J. Rothe, M. Altmaier, M. A. Denecke, and H. Geckeis, “The role of the 5f valence orbitals of early actinides in chemical bonding”, Nature Comm. 8,16053, 2017.
  2. Paul S. Bagus, Connie J. Nelin, and Eugene S. Ilton, “The Effect of Symmetry on the U L3 NEXAFS of Octahedral Coordinated Uranium(VI)”, J. Chem. Phys. 146, 114703 (2017); DOI: 10.1963/1.4978481
  3. Paul S. Bagus, Connie J. Nelin, Dave Hrovat, and Eugene S. Ilton, “Covalent Bonding In Heavy Metal Oxides”, J. Chem. Phys., 146, 134706 (2017); DOI: 10.1063/1.4979018.
  4. Noelia Pueyo Bellafont, Paul S. Bagus, Carme Sousa, and Francesc Illas, “Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case”, J. Chem. Phys., 147, 024106 (2017); DOI; 10.1063/1.4991833.
  5. Conradson, S.D.; Andersson, D.A.; Boland, K,S.: Bradley, J. A.; Byler, S.D.; Durakiewicz, T.; Gilbertson, S.M.; Kozimor, S.A.; Kvashnina, K.O.; Nordlund . D.; Rodriguez, G.; Seidler, G.; Bagus, P.S.; Butorin, S.M.; Conradson, D.R.; Espinosa-Faller, F.J.;Hess, N.J.; Kas, J.J.; Lezama-Pacheco, J.S.; Martin, P.; Martucci, M.B.; Rehr, J.J.; Valdez, J.A.; Bishop, A.R.; Baldinozzi, G.; Clark, D.L.; Tayal, A. “Closure of the Mott gap and formation of a superthermal metal in the Frohlich-type, nonequilibrium, polaron Bose-Einstein condensate in UO2+x”, Phys. Rev. B, 96, 125114 (2017); DOI: 10.1103/PhysRevB.96.125114.
  6. Michel Sassi, Carolyn I. Pearce, Paul S. Bagus, Elke Arenholz, and Kevin M. Rosso, “First-Principles Fe L2,3 Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides” J. Phys. Chem. A, 121, 7613 (2017).
  7. Eugene S. Ilton, Yingge Du, Joanne E. Stubbs, Peter J. Eng, Anne M. Chaka, John R.Bargar, Connie J. Nelin, and Paul S. Bagus, “Quantifying Small Changes in Uranium Oxidation States Using XPS of a Shallow Core Level”, Phys. Chem. Chem. Phys., 19, 30473 (2017).
  8. S.A. Chambers, M. H. Engelhard, L. Wang, T.C. Droubay, M.E. Bowden, M.J. Wahila, L.F.J. Piper, C.J. Nelin, P.S. Bagus, “X-ray photoelectron spectra for single-crystal Ti2O3 – experiment and theory”, Phys. Rev. B, 96, 205143 (2017).
  9. Paul Bagus, Connie Nelin, Eugene S. Ilton, Michel Sassi, and Kevin Rosso, “Analysis of X-Ray Adsorption Edges: L2,3 Edge of FeCl4”, J. Chem. Phys., 147, 224306 (2017); DOI; 10.1063/1.5006223.

Publications – 2016

  1. Andreas Gavrielides, Thomas Duguet, Jérôme Esvan, Corinne Lacaze-Dufaure, and Paul Bagus, “A Poly-Epoxy Surface Explored by Hartree-Fock ΔSCF Simulations of C1s XPS Spectra”, J. Chem. Phys., 145, 074703 (2016)..
  2. Steven D. Conradson, David A. Andersson, Paul S. Bagus, Kevin S. Boland, Joseph A. Bradley, Darrin D. Byler, David L. Clark, Dylan R. Conradson, Francisco J. Espinosa-Faller, Juan S. Lezama Pacheco, Mary B. Martucci, Dennis Nordlund, James A. Valdez, “Anomalous Dispersion and Band Gap Reduction in UO2+x and its Possible Coupling to the Coherent Polaronic State” , NIMB, Nuclear Instruments and Methods in Physics Research Section B, Proceedings, 374, 45 (2016).
  3. Paul S. Bagus, Connie J. Nelin, Yahya M. Salik-Al, Eugene S. Ilton, and Hicham Idriss, “Multiplet Splitting for the XPS of Heavy Elements: Dependence on Oxidation State”, Surf. Sci. 643, 142 (2016).
  4. Paul S. Bagus, Carme Sousa, and Francesc Illas, “Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO”. Chem. Phys. 145, 144303 (2016).

Publications – 2015

  1. Pueyo Bellafont, F. Illas, and Paul S. Bagus, “Validation of Koopmans’ Theorem For Density Functional Theory Binding Energies“, Phys. Chem. Chem. Phys. 17, 4015 (2015).
  2. Paul S. Bagus, Michel J. Sassi, and Kevin M. Rosso, “Intermediate Coupling For Core-Level Excited States: Consequences For X-Ray Absorption Spectroscopy”, Elec. Spectros. and Related Phenom., 200, 174 (2015).
  3. N. Pueyo Bellafont, Paul S. Bagus, and F. Illas, “Prediction of core level binding energies in density functional theory: rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies”, J. Chem. Phys. 142, 214102 (2015).
  4. J. G. Tobin, S.-W. Yu, C. H. Booth, T. Tyliszczak, D. K. Shuh, G. van der Laan, D. Sokaras, D. Nordland, T. C. Wang, and P. S. Bagus, “Oxidation and Crystal Field Effects in Uranium”, Phys. Rev. B 92, 035111 (2015).

Publications – 2014

  1. Connie J. Nelin, Paul S. Bagus, and Eugene S. Ilton, “Theoretical Analysis of the U L3-Edge NEXAFS in U Oxides”, RSC Advances, 4, 7148-7153 (2014): DOI: 1039/c3ra46738d.
  2. Paul S. Bagus and Connie J. Nelin, “Covalent Interactions In Oxides”, Elec. Spectros. And Related Phenom., 194, 37 (2014).
  3. William E. Kaden, Christin Büchner, Leonid Lichtenstein, Stefanie Stuckenholz, Franziska Ringleb, Markus Heyde, Martin Sterrer, Hans-Joachim Freund, Livia Giordano, Gianfranco Pacchioni, Connie J. Nelin, and Paul S. Bagus, ”Understanding Surface Core-Level Shifts using the Auger Parameter; a study of Pd atoms adsorbed on SiO2 ultra-thin films”, Phys. Rev. B, 89, 115436 (2014).
  4. Connie Nelin, Felix Uhl, Volker Staemmler, Paul S. Bagus, Yuichi Fujimori, Martin Sterrer, Helmut Kuhlenbeck, and Hans-Joachim Freund, “Surface Core Level Binding Energy Shifts for MgO(100)”, Phys. Chem. Chem. Phys. 16, 21953 (2014).

Publications – 2013

  1. Paul S. Bagus, Eugene S. Ilton, and Connie J. Nelin, “The interpretation of XPS spectra: Insights into materials properties”, Surf. Sci. Reports, 68, 273 (2013).
  2. Paul S. Bagus and Eugene S. Ilton, “Theory for the XPS of Actinides”, Topics in Catalysis, 56, 1121 (2013).
  3. Paul S. Bagus, Connie J. Nelin, and Eugene S. Ilton, “Theoretical modeling of the U4f XPS for U(VI) and U(IV) oxides”, Chem. Phys., 139,244704 (2013)
  4. Paul S. Bagus, “The Golden Years at LMSS and IBM San Jose” in Pioneers of Quantum chemistry ed. E Thomas Strom and Angela K. Wilson, ACS Symposium Series, 1122, 197 (2013).

Publications – 2012

  1. Paul S. Bagus, Andrzej Wieckowski, and H.-J. Freund, “The Contribution of Lattice Strain to Core-Level Binding Energy Shifts in Metal Nanoparticles: Generality and Origin of the Shifts”, Comput. Theoret. Chem., 987, 22-24 (2012).
  2. Paul S. Bagus, Eugene S. Ilton, Richard L. Martin, Hans Jørgen Aa. Jensen, Stefan Knecht “Spin-Orbit Coupling In Actinide Cations”, Chem. Phys. Lett., 546, 58 (2012).

Publications – 2011

  1. C. J. Nelin, P. S. Bagus, M. A. Brown, M. Sterrer, H.-J. Freund, “A New Analysis of the Broadening of XPS Peaks for Ionic Crystals”, Angewandte. Chemie, Intl. Edition, Angewandte. Chemie, Intl. Edition, 50, 10174 (2011).
  2. Eugene S. Ilton and Paul S. Bagus, “XPS Determination of Uranium Oxidation States”, Surf. Interface Analysis, 43, 1549 (2011).

Publications – 2010

  1. P. S. Bagus, C. J. Nelin, E. S. Ilton, H. Kuhlenbeck, S.Shaikhutdinov, M. Baron, H. Abbott, E. Primorac, and H.-J. Freund, “The Complex XPS of CeO2: An Analysis in Terms of Atomic and Charge Transfer Effects” Chem. Phys. Lett., 487, 237 (2010).
  2. C. J. Nelin, P. S. Bagus, E. S. Ilton, S. A. Chambers, H. Kuhlenbeck and H.-J. Freund, “Relationships Between Complex Core Level Spectra and Materials Properties”, Int. J. Quantum Chem., 110, 2750 (2010).
  3. C. J. Corcoran, H. Tavassol, M. A. Rigsby, P. S. Bagus, and A. Wieckowski, “Application of XPS to Study Electrocatalysts for Fuel Cells”, J. Power Sources, 195, 7856 (2010).
  4. P. S. Bagus, A. Wieckowski, Ch. Wöll, “Ionic Adsorbates on Metal Surfaces”, Int. J. Quantum Chem., 110, 2845 (2010).
  5. T. Kaspar, T. Droubay, S. Chambers, and P. S. Bagus, “Spectroscopic Evidence for Ag(III) in Highly Oxidized Silver Films by X-ray Photoelectron Spectroscopy”, J. Phys. Chem. C, 114, 21562 (2010).

Publications – 2009

  1. Paul S. Bagus, Christof Wőll, and Andrzej Wieckowski , “Dependence of Surface Properties on Adsorbate-Substrate Distance: Work Function Changes and Binding energy Shifts for I/Pt(111)”, Surf. Sci., 603, 273 (2009).
  2. Benjamin Mintz, Angela K. Wilson, and Paul S. Bagus, “Basis Set Requirements For Interactions In Ionic Systems: LiCl”, Chem. Phys. Lett., 468, 286 (2009).

Publications – 2008

  1. Paul S. Bagus and Gianfranco Pacchioni, “On the Origin of Bonding and Vibrational Frequency Shifts for CO adsorbed on Neutral, Cationic, and Anionic Gold Clusters”, J. Phys. Conf., 117, 012003 (2008).
  2. Paul S. Bagus, Daniel Käfer, Gregor Witte, Christof Wöll, “Work Function Changes Induced by Charged Adsorbates: Origin of the Polarity Asymmetry”, Phys. Rev. Lett., 100, 126101 (2008).
  3. Paul S. Bagus, Hajo Freund, Helmut Kuhlenbeck, and Eugene S. Ilton, “A New Analysis of X-Ray Adsorption Branching Ratios: Use of Russell-Saunders Coupling”, Phys. Lett., 455, 331(2008).
  4. Eugene S. Ilton and Paul S. Bagus, “Ligand Field Effects On The Multiplet Structure Of The U4f XPS Of UO2”, Sci., 602, 1114 (2008).
  5. S. Bagus, R. Broer, and Eugene S. Ilton, “Atomic Near-Degeneracy For Photoemission: Generality of 4f Excitations”, J. Electron Spectros. And Related Phenom., 165, 46 (2008).
  6. Matthew A. Rigsby, Wei-Ping Zhou , Adam Lewera , Hung. T. Duong, Paul S. Bagus, Wolfram Jaegermann, Ralf Hunger, and Andrzej Wieckowski, “The Experiment and Theory of Fuel Cell Catalysis: Methanol and Formic Acid Decomposition on Nanoparticle Pt/Ru”. J. Phys. Chem. C, 112, 15595 (2008).

Publications – 2007

  1. Eugene S. Ilton, Jean-François Boily, and Paul S. Bagus, “Beam Induced Reduction of U(VI) During X-Ray Photoelectron Spectroscopy: The Role of the Intermediate Pentavalent Species U(V)”, Surf. Sci., 601, 908 (2007).
  2. Adam Lewera, Wei Ping Zhou, Ralf Hunger, Wolfram Jaegermaqnn, Andrzej Wieckowski and Paul S. Bagus, “Core-Level Binding energy Shifts in Pt-Ru Nanoparticles: A Puzzle Resolved”, Chem.Phys Lett., 447, 39 (2007).
  3. Paul S. Bagus and Eugene S. Ilton, “Atomic Many-body effects in the 4f XPS of the U5+ and U4+ cations: Part II: Consequences of Orbital Relaxation”, Theor. Chem. Accts., 118, 495 (2007).
  4. Wei-Ping Zhou, Adam Lewera, Paul S. Bagus, Andrzej Wieckowski “Electrochemical and Electronic Properties of Pt Deposits on Ru(0001): Combined XPS and Cyclic Voltammetric Study”, J. Phys. Chem. C, 111, 13490 (2007).
  5. Riccarda Caputo, Brian P. Prascher, Volker Staemmler, Paul S. Bagus, Christof Wőll, “Adsorption of benzene on coinage metals: A theoretical analysis using wavefunction based methods”, J. Phys. Chem. A, 111, 12778 (2007).

Publications – 2006

  1. P. S. Bagus, and A. Wieckowski, “Core Level Binding Energy Shifts in Metal Nanoparticles: The Role of Lattice Strain”, ECS Proceedings of the Symposium on Electrocatalysis held at the 207th ECS meeting, Vol. PV 2005-11, page 76, edited by G. M. Brisard, R. Adzic, A. Birss, and A. Wieckowski (The Electrochemical Society, New Jersey, 2006).
  2. Paul S. Bagus, Ria Broer, and Fulvio Parmigiani, “Anomalous Electron Correlation Due To Near Degeneracy Effects: Low-lying Ionic States of Ne and Ar”, Chem. Phys. Lett., 421, 148 (2006).
  3. P. S. Bagus, A. Wieckowski, and H.-J. Freund, “Initial and Final State Contributions to Binding-Energy Shifts Due to Lattice Strain: Validation of Auger Parameter Analyses”, Chem. Phys. Lett., 420, 42 (2006).
  4. Wei Ping Zhou, Adam Lewera, Robert Larsen, Rich I. Masel, Paul S. Bagus and Andrzej Wieckowski, “Size Effects in Electronic and Catalytic Properties of Unsupported Palladium Nanoparticles in Electrooxidation of Formic Acid”, J. Phys. Chem.B, 110, 13393 (2006).
  5. Paul S. Bagus and Eugene S. Ilton, “Effects of Covalency on the p-shell Photoemission of Transition Metals: MnO”, Phys. Rev. B, 73, 155110 (2006).
  6. Paul S. Bagus, Christof Wöll, and Eugene S. Ilton, “A Definitive Analysis of the Rydberg and Valence Anti-bonding Character of the States in O K-edge of H2O”, Chem. Phys. Lett., 428, 207 (2006).
  7. L. Hozoi A. H. de Vries R. Broer C. de Graaf, and P. S. Bagus, “Ni 3s-hole states in NiO by Non-Orthogonal Configuration Interaction”, Chem. Phys., 331, 178 (2006).
  8. A. Lewera, W. P. Zhou, C. Vericat, J. H. Chung, R. Haasch, A. Wieckowski, and Paul S. Bagus, “XPS and Reactivity Study of Bimetallic Nanoparticles Containing Ru and Pt Supported on a Gold Disk”, Electrochimica Acta, 51, 3950 (2006).

Publications – 2005

  1. Mohammad A. Omary, Pankaj Sinha, Paul S. Bagus, and Angela K. Wilson, “Electronic Structure of Mercury Oligomers and Exciplexes: Models for Long-range/Multi-center Bonding in Phosphorescent Transition Metal Compounds”, J. Phys. Chem. A, 109, 690 (2005).
  2. E. S. Ilton and P. S. Bagus, “Many-body effects in the 4f XPS of the U5+ and U4+ free ions”, Phys. Rev. B, 71, 195121 (2005).
  3. 3. Lewera, W. P. Zhou, C. Vericat, J. H. Chung, R. Haasch, A. Wieckowski, and Paul S. Bagus, “XPS and Reactivity Study of Bimetallic Nanoparticles Containing Ru and Pt Supported on a Gold Disk”, Electrochimica Acta, 51, 3950 (2006).
  4. Wei Ping Zhou, Adam Lewera, Robert Larsen, Paul S. Bagus, Rich I. Masel, and Andrzej Wieckowski, “Size Effects in Electronic and Catalytic Properties of Palladium Nanoparticles in Formic Acid Oxidation”, Angew. Chem. Int. Ed., submitted.
  5. Paul S. Bagus, Klaus Hermann, and Christof Wöll, “The interaction of C6H6 and C6H12 with noble metal surfaces: Electronic level alignment and the origin of the interface dipole”, J. Chem. Phys., 123, 184109 (2005).
  6. Gregor Witte, Simon Lucas, Paul S. Bagus, and Christof Wöll, “Vacuum level alignment at organic/metal: junctions: The ‘cushion’ effect and the interface dipole”, Appl. Phys.Lett., 87_263502 (2005).

Publications – 2004

  1. Vericat, M. Wakisaka, R. Haasch, P. S. Bagus, and A. Wieckowski, “Binding Energy of Ruthenium Submonolayers Deposited on a Pt(111) Electrode”, Journal of Solid State Electrochemistry, 8, 794 (2004).
  2. Richter, H. Kuhlenbeck, H.-J. Freund, P.S. Bagus, “Cluster Core Level BE Shifts: The Role of Lattice Strain”, Phys. Rev. Lett., 93, 026805 (2004).
  3. S. Bagus, E. S. Ilton, J. R. Rustad, “Ligand Field Effects For the 3p Photoelectron Spectra of Cr2O3”, Phys. Rev. B,. 69, 205112 (2004).
  4. S. Bagus, R. Broer, and Eugene S. Ilton, “A New Near Degeneracy Effect For Photoemission In Transition Metals”, Chem. Phys. Lett,. 394, 150 (2004).

Publications – 2003

  1. Kari A. Fosser, Ralph G. Nuzzo, Paul S. Bagus, and Christof Wöll, “The origin of soft vibrational modes of alkanes adsorbed on Cu: An experimental and theoretical investigation”, Chem. Phys. 118, 5115 (2003).
  2. Eugene S. Ilton, Wibe A. deJong, and Paul S. Bagus, “Intra-atomic Many-Body Effects in the p-shell Photoelectron Spectra of Cr3+ Ions”, Rev. B, 68, 125106 (2003).
  3. Liu, K. A. Davis, D. C.Meier, P. S. Bagus, D. W. Goodman, and G. W. Zajac, “Interactions of Ultrathin Pb Films with Ru(0001) and Pd(111)”, Phys. Rev. B, 68, 035406 (2003).

Publications – 2002

  1. H. de Vries, L. Hozoi, R. Broer, and P. S. Bagus, “On the Importance of Interatomic Hole Screening in Core-Level Spectroscopy of Transition Metal Oxides: Mn 3s-Hole States in MnO”, Phys. Rev. B, 66, 035108 (2002).
  2. A. Fosser, R. G. Nuzzo, P. S. Bagus, and Ch. Wöll, “The Adsorption of Cyclopropane and Cyclohexane on Cu(111): An Experimental and Theoretical Investigation on the Nature of the CH-Metal Interaction”, Angew. Chem. Int. Ed., 41, 1735 (2002).
  3. Luigi Sangaletti, Fulvio Parmigiani, and Paul S. Bagus, “A sum rule to evaluate the exchange energy in Core Level Photoemission” Rev. B, 66, 115106 (2002).
  4. Paul S. Bagus, Volker Staemmler, and Christof Wöll, “Exchange-like effects for closed shell adsorbates: Interface dipole and work function”, Rev. Lett., 89, 6104 (2002).

Publications – 2001

  1. Mohammad A. Omary, Manal A. Rawashdeh-Omary, Charles C. Chusuei, John P. Fackler, Jr., D. and Paul S. Bagus, “Electronic Structure Studies of Six-atom Gold Clusters”, J. Chem. Phys., 114, 10695 (2001).
  2. S. Bagus, R. Broer, W. A. de Jong, W. C. Nieuwpoort, F. Parmigiani, and L. Sangaletti, “Reply to the Comment by Taguchi et al. on Atomic Many-Body Effects For the p-shell Photo-electron Spectra of Transition Metals”, Phys. Rev. Lett., 86, 3693 (2001).

Publications – 2000

  1. Paul S. Bagus, R. Broer, W. A. de Jong, W. C. Nieuwpoort, F. Parmigiani, and L. Sangaletti, “Atomic Many-Body Effects For the p-shell Photo-electron Spectra of Transition Metals”, Phys. Rev. Lett., 84, 2259 (2000).
  2. Myeong Suh, Paul S. Bagus, Sergei Pak,       Michael P. Rosynek and Jack H. Lunsford, “Reactions of Hydroxyl Radicals on Titania, Silica, Alumina and Gold Surfaces”, J. Phys. Chem B., 104, 2736 (2000).
  3. Wühn, Y. Joseph, P. S. Bagus, A. Niklewski, R. Püttner, S. Reib, W. Weiss, M. Martins, G. Kaindl, Ch. Wöll, “The Electronic Structure and Orientation of Styrene Adsorbed on FeO(111) and Fe3O4(111) – A Spectroscopic Investigation”, J. Phys. Chem.. B, 104, 7694 (2000).
  4. Luigi Sangaletti, Paul S. and Fulvio Parmigiani, “Loss Structures in the Photoemission Spectra of MnO: An analysis of Peak Intensities”, Rev. B, 62, R7695 (2000).
  5. Wöll, K. Weiss, and P. S. Bagus, “Saturated Hydrocarbons on a Cu Surface: A New Type of Chemical Interaction”, Chem. Phys. Lett., 332, 553 (2000).

Publications – 1999

  1. Paul S. Bagus, R. Broer, C. de Graff, and W. C. Nieuwpoort, “The Electronic Structure of NiO For Ni 3s-Hole States Including Full Orbital Relaxation and Localization”, J. Elec. Spec. and Related Phen., 98-99, 303 (1999).
  2. Paul S. Bagus, Francesc Illas, Gianfranco Pacchioni, and Fulvio Parmigiani, “Mechanisms Responsible For Chemical Shifts of Core-Level Binding Energies and Their Relationship To Chemical Bonding”, J. Elec. Spec. and Related Phen., 100, 215 (1999).
  3. Paul S. Bagus, Maite Garcia-Hernandez, and Francesc Illas, “Reply To The Comment By A. G. Borisov and A. Kazansky”, Surf. Sci., 429, 348 (1999).
  4. K. Weiss , P.S. Bagus, and Ch. Wöll, “Rydberg Transitions in X-ray Absorption Spectroscopy of Alkanes: The Importance of Matrix Effects” J. Chem. Phys., 111, 6834 (1999).

Publications – 1998

  1. P. S. Bagus and Ch. Wöll, “Orientational Effects in Molecule-Surface Interactions: Bonding Directionality vs. Steric Repulsion”, Chem. Phys. Lett., 294, 599 (1998).
  2. Maite Garcia-Hernandez, Paul S. Bagus, and Francesc Illas, “The Validity of Image Charge Theory”, Surf. Sci., 409, 69 (1998).
  3. P. S. Bagus, and F. Illas, “The Surface Chemical Bond: Consequences of Bond Character for Observable Properties”, in Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, and H. F. Scheafer, Vol. 4, pg. 2870-2887 (Wiley, Chichester, 1998).

Publications – 1997

  1. C. de Graaf, R. Broer, W. C. Nieuwpoort, and P. S. Bagus, “On the Role of Relaxed Charge Transfer Excitations: Ni 3s Hole States in NiO”, Chem. Phys. Lett., 272, 341 (1997).
  2. P. S. Bagus, F. Illas, and J. Casanovas, “The Importance of 2s Bonding Contributions for the Core Level Binding Energies in Organic Compounds”, Chem. Phys. Lett., 272, 168 1997).
  3. P. S. Bagus, A. Clotet, D. Curulla, F. Illas, and J. M. Ricart, “Charge Displacement Analysis: A New General Method to Estimate Atomic Charges in Molecules and Clusters”, J. Mol. Catalysis, 119, 3 (1997).
  4. P. S. Bagus, F. Illas, J. Casanovas, and J. M. Jiménez-Mateos, “Novel Mechanisms for Core Level Shifts in Organic Compounds”, J. Elec. Spec.  and Related Phen., 83, 151 (1997).

Publications – 1996

  1. P. S. Bagus, H. J. Freund, T. Minerva, G. Pacchioni, and F. Parmigiani, “Charge Transfer Effects And Photoemission In Transition Metal Oxides”, Chem. Phys. Lett., 251, 90 (1996).
  2. G. Pacchioni, A. M. Ferrari, and P. S. Bagus, “Cluster and Band Structure Ab Initio Calculations on the Adsorption of CO on Acid Sites of the TiO2(110) Surface”, Surf. Sci., 350, 159 (1996).
  3. P. S. Bagus, K. Weiss, A Schertel, Ch. Wöll, W. Braun, C. Hellwig, and C. Jung, “Identification of Transitions into Rydberg States in X-Ray Adsorption Spectra of Condensed Long-Chain Alkanes”, Chem. Phys. Lett, 248, 129 (1996).
  4. M. Schönnenbeck, D. Cappus, J. Klinkmann, H.-J. Freund, L. G. M. Petterson, and P. S. Bagus, “Adsorption of CO and NO on NiO and CoO: a comparison”, Surf. Sci., 347, 337 (1996).
  5. E. Lorda, F. Illas, and P. S. Bagus, “Electronic Effects In The d-d Spectrum of NiO”, Chem. Phys. Lett., 256, 377 (1996).

Publications – 1995

  1. P. S. Bagus and G. Pacchioni, “Ionic and Covalent Electronic States For K Adsorbed on Cu5 and Cu25 Cluster Models of the Cu(100) Surface”, J. Chem. Phys., 102, 879 (1995).
  2. C. Sousa, F. Illas, J. M. Ricart, and P. S. Bagus, “Theoretical Evidence for the Existence of Excitons in MgO”, Chem. Phys. Lett., 239, 263 (1995).
  3. C. Mainka, Paul S. Bagus, A. Schertel, T. Strunskus, M. Grunze. Ch. Wöll, “Evidence for Adsorption-Induced Distortions of Planar Molecules from Polarized X-ray Adsorption Spectroscopy”, Surf. Sci., 341, 1055 (1995).
  4. L. Sangaletti, L. E. Depero, P. S. Bagus, and F. Parmigiani, “A Proper Anderson Hamiltonian Treatment of the 3s Photoelectron Spectra of MnO, FeO, CoO, and NiO”, Chem. Phys. Lett.,  245, 463 (1995).
  5. P. S. Bagus, F. Illas, C. Sousa, and G. Pacchioni, “The Ground and Excited States of Oxides”, in Electronic Properties of Solids Using Cluster Methods, p. 93, Edited by T. A. Kaplan and S. D. Mahanti (Plenum, New York, 1995).

Publications – 1994

  1. P. S. Bagus and F. Illas, “Shifts In Adsorbate Vibrational Frequencies Due to Internal Electric Fields”, Chem. Phys. Lett., 224, 576 (1994).
  2. G. Pacchioni and P. S. Bagus, “Theoretical Analysis of the O(1s) Binding Energy Shifts in Alkaline-earth Oxides: Chemical or Electrostatic Contributions”, Phys. Rev. B, 50, 2576 (1994).
  3. P. S. Bagus, and C. J. Nelin, “The Role of d-electrons in the Chemical Bonding in Transition Metal Complexes”, in New Challenges in Computational Quantum Chemistry,
    pg. 165, Edited by P. J. J. Aerts, P. S. Bagus, and R. Broer, (University of Groningen, Groningen, 1994).
  4. P. S. Bagus and J. V. Mallow, “An Atomic Model for the Spin-Polarized Photoemission Spectra of Fe”, Chem. Phys. Lett., 228, 695 (1994).
  5. P. S. Bagus, F. Illas, and C. Sousa, “Excited States of MgO: A Cluster Model Study”, J. Chem. Phys., 100, 2943 (1994).
  6. M. Fernández-García, J. C. Conesa, P. S. Bagus, J. Rubio, and F. Illas, “Bonding Geometry And Mechanism of NO Adsorbed on Cu2O(111): NO Activation by Cu+ Cations”, J. Chem. Phys., 101, 10134 (1994).
  7. J. M. Ricart, J. Rubio, F. Illas, and P. S. Bagus, “Cluster Model Description of the Chemisprption Bond: Effect of the Cluster Model Electronic State”, Surf. Sci., 304, 335 (1994).

Publications – 1993

  1. G. Pacchioni and P. S. Bagus, “Alkali Adsorbates On Metal Surfaces: Observable Consequences of the Ionic K/Cu(100) Interaction”, Surface Science, 286, 317 (1993).
  2. P. S. Bagus, G. Pacchioni, and F. Parmigiani, “Final State Effects For the Core Level XPS Spectra of NiO” Chem. Phys. Lett., 207, 569 (1993).
  3. P. S. Bagus and G. Pacchioni, “Ionicity of Alkali-Metal Adsorbates on Metal Surfaces”, Phys. Rev. Lett., 71, 206 (1993).
  4. P. S. Bagus, C. R. Brundle, G. Pacchioni, and F. Parmigiani, “Mechanisms Responsible For the Shifts of Core Level Binding Energies Between Surface and Bulk Atoms Of Metals”, Surface Science Reports, 19, 265 (1993).
  5. C. Sousa, T. Minerva, G. Pacchioni, P. S. Bagus, and F. Parmigiani, “Electrostatic and Chemical Bonding Contributions to the Cation Core Level Binding Energy Shifts in MgO, CaO, SrO, and BaO: A Cluster Model Study”, J. Elec. Spec. and Related Phen., 63, 189 (1993).
  6. F. Illas, A. Lorda, J. Rubio, J. B. Torrance, and P. S. Bagus, “The Nature of the Chemical Bond In Simple Oxides: A Theoretical Journey From The Ionic Model to the Ab Initio Configuration Interaction Approach”, J. Chem. Phys., 99, 389 (1993).
  7. G. Pacchioni and P. S. Bagus, “Adsorption and Reaction of CO and CO2 at Surface and Defect Sites of MgO and NiO”, in Adsorption on Ordered Surfaces of Ionic Solids and Thin Films, pg. 180 Edited by E. Umbach and H. J. Freund, (Springer-Verlag, Heidelberg, 1993).
  8. P. S. Bagus and G. Pacchioni, “Surface-Bulk Core Level Binding Energy Shifts For Al(100)”, Phys. Rev. B, 48, 15274 (1993).
  9. P. S. Bagus and G. Pacchioni, “Core Level Binding Energy Shifts Due To Ionic Adsorbates”, Phys. Rev. B, 48, 15262 (1993).
  10. G. Pacchioni and P. S. Bagus, “Promotion by Alkali Metals: A Theoretical Analysis of the Vibrational Shift of CO Coadsorbed With K on Cu(100)”, Chem. Phys., 177, 373 (1993).
  11. G. Pacchioni, C. Sousa, F. Illas, F. Parmigiani, and P. S. Bagus, “Measures of Ionicity of Alkaline Earth Oxides from the Analysis of Ab Initio Cluster Wavefunctions”, Phys. Rev. B, 48, 11573 (1993).

Publications – 1992

  1. F. Parmigiani, G. Pacchioni, F. Illas and P. S. Bagus, “Studies of the Cu-O Bond in Cupric Oxide by X-Ray Photoelectron Spectroscopy and Ab Initio Electronic Structure Models”, J. Elec. Spec. and Related Phen., 59, 255 (1992).
  2. G. Pacchioni, and P. S. Bagus, “The Metal-Phosphine Bonding Revisited: Basicity,  Acidity, and the Role of Phosphorus d Orbitals in Zero Valent Metal-Phosphine Complexes”, Inorg. Chem., 31, 4391 (1992).
  3. G. Pacchioni and P. S. Bagus, “Ionicity of K Chemisorbed On A Cu Surface”, Surface Science, 269/270, 669 (1992).
  4. G. Pacchioni, T. Minerva, and P. S. Bagus, “Chemisorption of CO on Defect Sites of MgO”, Surface Science, 275, 450 (1992).
  5. G. Pacchioni, G. Cogliandro, and P. S. Bagus, “Molecular Orbital Cluster Model Study of Bonding and Vibrations of CO Adsorbed On An MgO Surface”, Int. J. of Quantum Chem., 42, 1115 (1992).
  6. P. S. Bagus and G. Pacchioni, “The Contributions of Metal sp Electrons to the Chemisorption of CO: Studies of Li, Na, and Cu”, Surface Science, 278, 427 (1992).
  7. G. Pacchioni and P. S. Bagus, “Quantum Chemistry of Chemisorption At Metal and Oxide Surfaces: A Cluster Model Approach”, in Elementary Reaction Steps in Heterogeneous Catalysis , Edited by R. W. Joyner and R. A. Van Santen (Kluwer, 1992)
  8. F. Parmigiani, P. S. Bagus and G. Pacchioni, “X-Ray Photoelectron Spectroscopy of CuO and NiO Single Crystals”, in Cluster Models For Surface And Bulk Phenomena, Edited by G. Pacchioni, P. S. Bagus, and F. Parmigiani, page 475 (Plenum, New York, 1992).
  9. G. Pacchioni and P. S. Bagus, “CO Chemisorption On Oxide Surfaces: Bonding And Vibrations”, in Cluster Models For Surface And Bulk Phenomena, Edited by G. Pacchioni, P. S. Bagus, and F. Parmigiani, page 305 (Plenum, New York, 1992).
  10. P. S. Bagus and G. Pacchioni, “Ionic Bonding of Adsorbates on Surfaces: Theoretical Characterization And Observable Consequences”, in Cluster Models For Surface And Bulk Phenomena, Edited by G. Pacchioni, P. S. Bagus, and F. Parmigiani, page 233 (Plenum, New York, 1992).
  11. P. S. Bagus, G. Pacchioni, C. Sousa, T. Minerva, and F. Parmigiani, “Chemical Shifts of the Core Level Binding Energies For The Alkaline Earth Oxides”, Chem. Phys. Lett., 196, 641 (1992).
  12. P. S. Bagus and F. Illas, “Decomposition of the Chemisorption Bond by Constrained Variations: Order of the Variations and Construction of the Variational Spaces”, J. Chem. Phys., 96, 8962 (1992).

Publications – 1991

  1. F. Illas and P. S. Bagus, “All Electron versus Pseudopotentials In Ab Initio Chemisorption Cluster Model Calculations”, J. Chem. Phys., 94, 1236 (1991).
  2. F. Parmigiani, G. Pacchioni, C. R. Brundle, D. E. Fowler, and P. S. Bagus, “Origin of the Ba Core-Level Binding Energy Difference Between Tetragonal and Orthohombic YBa2Cu3.O7-“, Phys. Rev. B, 43, 3695 (1991).
  3. P. S. Bagus, G. Pacchioni, and F. Parmigiani, “Surface Core Level Spectroscopy of Cu(100) and Al(100)”, Phys. Rev. B, Rapid Communication, 43, 5172 (1991).
  4. G. Pacchioni, F. Illas, M. R. Philpott, and P. S. Bagus, “Bonding Geometry and Bonding Character of Thiocyanate Adsorbed on a Ag(100) Surface”, J. Chem. Phys., 95, 4678, (1991).
  5. F. Illas, J. Rubio, J. M. Ricart, and P. S. Bagus, “Selected Versus Complete Configuration Interaction Expansions”, J. Chem. Phys., 95, 1877, (1991).
  6. P. S. Bagus, C. R. Brundle, F. Illas, F. Parmigiani, and G. Polzonetti, “Evidence for Oxygen Island Formation On Al(111): Cluster Model Theory and X-Ray Photoelectron Spectroscopy”, Phys. Rev. B, 44, 9025, (1991).
  7. F. Illas, P. S. Bagus, J. Rubio and M. Gonzalez “On The Potential Energy Surface For Co-linear OH2+(4-)”, J. Chem. Phys., 94, 3774 (1991).
  8. P. S. Bagus, F. Parmigiani, G. Polzonetti, F. Illas, and C. R. Brundle, “XPS of Oxygen Adsorbates on Al(111):  Theory and Experiment”, J. Vac. Sci., Technol. A, 9, 1747 (1991).
  9. M. G. Samant, K. Kunimatsu, R. Viswanathan, H. Seki, G. Pacchioni, P. S. Bagus and M. R. Philpott, “In-Situ Vibrational Spectroscopy of Contact Adsorbed Thiocyanate on Silver Electrodes: Experiment and Theory”, Langmuir, 7, 1261 (1991).
  10. P. S. Bagus and G. Pacchioni, “Electric Field Effects on the Surface-Adsorbate Interaction: Cluster Model Studies”, Electrochimica Acta, 36, 1669 (1991).
  11. G. Pacchioni, G. Cogliandro, and P. S. Bagus, “Characterization of Oxide Surfaces by Infrared Spectroscopy of Adsorbed Carbon Monoxide: A Theoretical Investigation of the Frequency Shift of CO On MgO and NiO”, Surface Science, 255, 344 (1991).
  12. G. Pacchioni and P. S. Bagus, “H-H Bond Activation in Transition Metal Complexes: An MO-LCAO Study of the Ligand Effect”, Rend. Fis. Acc. Lincei S. 9, 2, 221 (1991).

Publications – 1990

  1. F. Parmigiani, P. S. Bagus, G. Pacchioni and A. Stella, “Surface Electronic Structure of Heavily Ion-Implanted and Laser Annealed Si Single Crystals”, Phys. Rev. B, 41, 3728 (1990).
  2. F. Parmigiani, E. Kay, and P. S. Bagus, “Anomalous Oxidation of Platinum Cluster Studied by X-Ray Photoelectron Spectroscopy”, J. Elec. Spec. and Related Phenom., 50, 39 (1990).
  3. G. Pacchioni, P. S. Bagus, C. J. Nelin and M. R. Philpott, “Covalent and Ionic Contributions to the Bonding of Atomic and Molecular Adsorbates on Metal Surfaces: A Cluster Model Approach”, I. J. Quantum Chem., 38, 675 (1990).
  4. G. Pacchioni and P. S. Bagus, “Cluster Calculations of CO Chemisorbed on the Bridge Site of Pd(100)”, J. Chem. Phys., 93, 1209 (1990).
  5. P. S. Bagus and G. Pacchioni, “Theoretical Analysis of the Vibrational Shifts of CO Chemisorbed on Pd(100)”, Surf. Sci., 236, 233 (1990).
  6. P. S. Bagus, D. Coolbaugh, S. P. Kowalczyk, G. Pacchioni, and F. Parmigiani, “Molecular Orbital Theory For The Analysis of Photoemission Spectra”, J. Elec. Spec. and Related Phen., 51, 69 (1990).
  7. F. Illas, J. M. Ricart, J. Rubio, and P. S. Bagus, “On the Performance of ANO Basis Sets:  A Full CI Study”, J. Chem. Phys., 93, 4982 (1990).
  8. P. S. Bagus and F. Illas, “Theoretical Analysis of the Bonding of Oxygen To Cu(100)”, Phys. Rev. B, 42, 10852 (1990).
  9. A. D. McLean, M. Yoshimine, B. H. Lengsfield, P. S. Bagus, and B. Liu, “ALCHEMY II: A Research Tool For Molecular Electronic Structure and Interactions”, in Modern Techniques in Computational Chemistry: MOTECC-90, Edited by E. Clementi, page 593 (Escom, Leiden, 1990).

Publications – 1989

  1. G. Pacchioni, P. S. Bagus and M. R. Philpott, “Cluster-Model Study of the Interaction of Halogen Atoms with Ag Clusters”, Z. Phys. D, 12, 543 (1989).
  2. P. S. Bagus and J. B. Torrance, “Ferromagnetic Spin Interactions Between Benzene Anions:  Molecular Orbital Analysis and the Hubbard Model”, Phys. Rev. B:, 39, 7301 (1989).
  3. P. S. Bagus, G. Pacchioni, and M. R. Philpott, “Bond Ionicity of The Halogen-Silver Interaction”, J. Chem. Phys., 90, 4287 (1989).
  4. P. S. Bagus, G. Pacchioni, and C. J. Nelin, “The Molecular Orbital Cluster Model of The Adsorbate-Surface Chemical Bond”, in Studies in Physical and Theoretical Chemistry, 62, Edited by R. Carbo page 475 (Elsevier, Amsterdam, 1989).
  5. G. Pacchioni and P. S. Bagus, “Point-Charge Effects on the Vibrational Frequency of CO Chemisorbed on Cu and Pt Clusters: A Model for CO With Ionic Coadsorbates”, Phys. Rev. B, 40, 6003 (1989).
  6. G. Pacchioni, P. S. Bagus, and M. R. Philpott, “Evidence of Ionic Interaction of Halogen Atoms With Ag Clusters Modeling The Ag(111) Surface”, Vuoto, XIX, 159 (1989).

Publications – 1988

  1. H. C. Siegmann, P. S. Bagus, and E. Kay, “Origin of Surface Induced Magnetic Structures”, Z. Phys. B, 69, 485 (1988).
  2. J. B. Torrance, P. S. Bagus, I. Johannsen, A. I. Nazzal, S. S. P. Parkin, and R. Batail, “Ferromagnetic Interactions in Organic Solids: An Overview of Theory and Experiment”, J. Appl. Phys., 63, 2902 (1988).
  3. M. G. Samant, R. Viswanathan, H. Seki, P. S. Bagus, C. J. Nelin, amd M. R. Philpott, “In-situ Vibrational Spectroscopy of Specifically Adsorbed Azide on Silver Electrodes”, J. Chem. Phys., 89, 583 (1988).
  4. P. S. Bagus, “The Molecular Orbital Cluster Model Approach to Electronic Structure”, in Narrow-Band Phenomena – Influence of Electrons With Both Band And Localized Character, Edited by J. C. Fuggle, G. A. Sawatzky, and J. W. Allen, page 91, (Plenum, NY, 1988).
  5. P. S. Bagus, “The Electronic Structure of Clusters”, in Elemental and Molecular Clusters, Ed. G. Benedeck, T. P. Martin, and G. Pacchioni, p. 286 (Springer-Verlag, Heidelberg, 1988).
  6. C. L. French, C. E. Brion, A. O. Bawagan, P. S. Bagus, and E. R. Davidson, “Electron Momentum Spectroscopy of the Valence Orbitals of CO – Quantitative Comparisons Using Wavefunctions Up to the Hartree Fock Limit”, Chem. Phys., 121, 315 (1988).
  7. I. P. Batra and P. S. Bagus, “Nature of Bonding Between Alkali Metals and the Silicon Surface”, J. Vac. Sci. Technol. A, 6, 600 (1988).
  8. P. S. Bagus and I. P. Batra, “Proof of the Ionic Character of the Interaction of K with Si(100): A Cluster Model Study”, Surf. Sci., 206, L895 (1988).
  9. H. C. Siegmann and P. S. Bagus, “Magnetic Properties of the (100) Surface of Fe”, Phys. Rev. B, 38, 10434 (1988).

Publications – 1987

  1. P. S. Bagus, C. J. Nelin, I. P. Batra, and C. W. Bauschlicher, “Scattering of Helium from O/Ni(001): Cluster Model Studies”, Phys. Rev. B, 35, 441 (1987).
  2. P. S. Bagus, C. J. Nelin and Ph. Avouris, “The Interaction of NO with a Metal Surface: NO/ Cu(100)”, J. Vac. Sci. Technol. A, 5, 701 (1987).
  3. W. Müller and P. S. Bagus, “A Comparison of the Interaction of CO, N2, and OC with Cu(100)”, J. Vac. Sci. Technol. A, 5, 1053 (1987).
  4. Ph. Avouris, P. S. Bagus, C. J. Nelin and A. R. Rossi, “Local Bonding and Stability of the Excited and Ionic States of Chemisorbed CO and NO”, J. Vac. Sci. Technol. A, 5, 1101 (1987).
  5. J. Q. Broughton and P. S. Bagus, “Computer Modeling of Semiconductor Interfaces”, in The Chemistry of the Semiconductor Industry edited by S. J. Moss and A. Ledwith (Blackie, Glasgow, 1987).
  6. P. S. Bagus, C. J. Nelin, W. Müller, M. R. Philpott, and H. Seki, “Field-Induced Vibrational Frequency Shifts of CO and CN Chemisorbed on Cu(100)”, Phys. Rev. Lett., .58, 559 (1987).
  7. K. Hermann and P. S. Bagus, “Local Models for the Interaction of Adsorbates with Surfaces”, Appl. Physics A, 44, 63 (1987).
  8. K. Hermann, P. S. Bagus, and C. J. Nelin, “Size Dependence of Surface Cluster Models: CO Adsorbed on Cu(100)”, Phys. Rev. B, 35, 9467 (1987).
  9. C. J. Nelin, P. S. Bagus, and M. R. Philpott, “The Nature of the Bonding of CN to Metal And Organic Molecules”, J. Chem. Phys., 87, 2170 (1987).
  10. J. Q. Broughton and P. S. Bagus, “Self-Consistent Field Studies of Core-Level Shifts in Ionic Crystals II: MgO and BeO”, Phys. Rev. B, 36, 2813 (1987).
  11. D. Mauri, H. C. Siegmann, P. S. Bagus, and E. Kay, “Simple Model for Thin Ferromagnetic Films Exchange Coupled to An Antiferromagnetic Substrate”, J. Appl. Phys., 62, 3047 (1987).
  12. P. S. Bagus, C. J. Nelin, K. Hermann, and M. R. Philpott, “Coupling of Vibrational Modes of Adsorbates: Application to Field Induced Shifts for CO and CN on Cu(100)”, Phys. Rev. B, Rapid Communications, 36, 8169 (1987).
  13. P. S. Bagus, C. J. Nelin, E. Kay, F. Parmigiani, “Reply to the Comment by DiCenzo and Wertheim on ‘Core Level Binding Energies for Clusters…’”, J. Elec. Spectros. and Related Phenom., 43, c13 (1987).
  14. M. R. Philpott, P. S. Bagus, C. J. Nelin and H. Seki, “Vibrational and Electronic Properties of Cyanide Adsorbed on Metal Electrodes”, J. Elec. Spectros. and Related Phenom., 45, 169 (1987).

Publications – 1986

  1. Lars G. M. Pettersson and Paul S. Bagus, “Adsorbate Ionicity and Surface-Dipole-Moment Changes: Cluster-Model Studies of Cl/Cu(100) and F/Cu(100)”, Phys Rev. Lett., 56, 500 (1986).
  2. P. S. Bagus and K. Hermann, “New Analysis of Lone-Pair Binding-Energy Shifts in Photoemission from Adsorbed Molecules: CO and NH3 on Cu(100)”, Phys. Rev. B, 33, 2987 (1986).
  3. W. Müller and P. S. Bagus, “Analyses for the C-O Stretch Frequency Shifts of CO Chemisorbed on Cu(100) in the Absence and Presence of an Electric Field”, J. Elec. Spec. and Related Phen., 38, 103 (1986).
  4. Ph. Avouris, P. S. Bagus, and C. J. Nelin, “Unfilled Levels and Excited States of Adsorbates on Metal Surfaces”, J. Elec. Spec. and Related Phen., 38, 269 (1986).
  5. K. Hermann, W. Müller, and P. S. Bagus, “Interaction and Vibrations of CN- Chemisorbed on Cu(100): Theoretical Studies”, J. Elec. Spec. and Related Phen., 39, 107 (1986).
  6. C. W. Bauschlicher, P. S. Bagus, C. J. Nelin, and B. Roos, “The Nature of the Bonding in XCO for X=Fe, Ni, and Cu”, J. Chem. Phys., 85, 354 (1986).
  7. P. S. Bagus, K. Hermann, W. Müller, and C. J. Nelin, “Nature of the Bonding for Chemisorbed CO”, Phys. Rev. Lett., 57, 1496 (1986).
  8. K. Hermann, H. J. Hass and P. S. Bagus, “Electronic Structure and Bonding in Clusters: Theoretical Studies”, Z. Phys. D – Atoms, Molecules and Clusters, 3, 159 (1986).
  9. P. S. Bagus, C. J. Nelin, and Klaus Hermann, “The Analysis and Understanding of Ionisation Phenomena: Ab Initio Molecular Wavefunctions”, Aust. J. Phys., 39, 731 (1986).

Publications – 1985

  1. C. W. Bauschlicher and P. S. Bagus, “The Origin of the Difference of the Coverage Dependent Vibrational Shift for S/Ni(100) and O/Ni(100)”, Phys. Rev. Lett., 54, 349 (1985).
  2. F. Parmigiani, E. Kay, P. S. Bagus, and C. J. Nelin, “Core Binding Energies for Clusters Deposited on Different Substrates: ESCA Spectra and Theoretical Electronic Structure Studies”, J. Elec. Spec. and Related Phenom., 36, 257 (1985).
  3. H. Agren and P. S. Bagus, “Corresponding Orbital Analysis of the Bonding of Some Mono-Substituted Benzenes”, J. Am. Chem. Soc., 107, 134 (1985).
  4. P. S. Bagus, C. J. Nelin, and C. W. Bauschlicher, “Cluster Properties: Ab Initio Theoretical Studies of Alkali and Alkaline Earth Clusters”, Surf. Sci., 156, 615 (1985).
  5. C. W. Bauschlicher, C. J. Nelin, and P. S. Bagus, “Transition Metal Oxides: CrO, MoO, NiO, PdO, and AgO”, J. Chem. Phys., 82, 3265 (1985).
  6. P. S. Bagus, A. R. Rossi, and Ph. Avouris, “CO Core-Excited States for CO/Cu(100): A Cluster Model Study”, Phys. Rev. B, 31, 1722 (1985).
  7. P. S. Bagus and K. Hermann, “Origin of Lone Pair Binding Energy Shifts in Photoemission from Adsorbed Molecules: CSOV Analysis for the Cu5CO Cluster”, Appl. Surf. Sci., 22, 444 (1985).
  8. I. P. Batra, P. S. Bagus, and J. A. Barker, “Hartree-Fock Studies of Helium-Surface Interaction Potentials”, Phys. Rev. B, 31, 1737 (1985).
  9. P. S. Bagus, K. Hermann, Ph. Avouris, A. R. Rossi, and K. C. Prince, “Chemical Bonding Effects in the Inverse Photoemission Spectra of Chemisorbed CO”, Chem. Phys. Lett., 118, 311 (1985).
  10. P. S. Bagus, “Cluster Model Theoretical Study of the Interaction and Penetration of F on a Si Surface”, in Plasma Synthesis and Etching of Electronic Materials, edited by R. T. H. Chang and B. Abeles, Materials Research Society Symposia Proceedings Vol. 38 (Materials Research Society, Pittsburgh, 1985), p. 179.
  11. C. J. Nelin and P. S. Bagus, “Electronic Structure of Clusters: Model Studies of Core Level Binding Energy Shifts”, in Festkpörperprobleme (Advances in Solid State Physics), Vol. 25, p. 135, P. Grosse, ed., (Vieweg, Braunschweig, 1985).
  12. P. S. Bagus and W. Müller, “The Origin of the Shift in the C-O Vibration of Chemisorbed CO: Cluster Model Studies for CO/Cu(100)”, Chem. Phys. Lett., 115, 540 (1985).
  13. W. Müller and P. S. Bagus, “Vibrations of CO Chemisorbed on Metal Surfaces: Cluster Model Studies”, J. Vac. Sci. Tech. A, 3, 1623 (1985).
  14. K. Hermann, P. S. Bagus, and C. W. Bauschlicher, “Adsorption of Ammonia on the Al(111) Surface: Theoretical Studies”, Phys. Rev. B, 31, 6371 (1985).
  15. P. S. Bagus, C. J. Nelin, C. W. Bauschlicher, B. C. Laskowski, and M. Seel, “Reply to the Comment on ‘A Proposal for the Proper Use of Pseudopotentials’ by Igel-Mann and Stoll”, J. Chem. Phys., 83, 914 (1985).
  16. J. Rogozik, V. Dose, K. C. Prince, A. M. Bradshaw, P. S. Bagus, K. Hermann, and Ph. Avouris, “2p Affinity Level of Adsorbed CO: Bonding and Dispersion”, Phys. Rev. B, Rapid Communications, 32, 4296 (1985).
  17. Ph. Avouris, P. S. Bagus, and A. R. Rossi, “Excitation and Ionization at Surfaces: CO on Metals”, J. Vac. Sci. Tech. B, 3, 1484 (1985).
  18. R. Broer, I. P. Batra, and P. S. Bagus, “Ab Initio Cluster Study of The Chemisorption of Oxygen on an Aluminum (111) Surface”, Phil. Mag., 51, 243 (1985).

Publications – 1984

  1. M. Seel and P. S. Bagus, “Comment on ‘Energy-Loss-Spectroscopy Studies on the Adsorption of Hydrogen on Cleaved Si(111)-(2×1) Surfaces’”, Phys. Rev. B, 29, 1070 (1984).
  2. I. P. Batra, P. S. Bagus and K. Hermann, “Chemisorption of Atomic Oxygen on Si(100): Self Consistent Cluster and Slab Model Investigations”, Phys. Rev. Lett., 52, 384 (1984).
  3. I. P. Batra, P. S. Bagus and K. Hermann, “Theoretical Study of the Adsorption of Oxygen on Si(100)”, J. Vac. Sci. Tech. A, 2, 1075 (1984).
  4. C. J. Nelin, P. S. Bagus, R. J. Behm, and C. R. Brundle, “Core Level Photoemission of the NO Dimer: Theory and Experimental Realization for NO/Ag(111)”, Chem. Phys. Lett., 105, 58 (1984).
  5. P. S. Bagus, K. Hermann and C. W. Bauschlicher Jr., “A New Analysis of Charge Transfer and Polarization for Ligand-Metal Bonding: Model Studies of Al4CO and Al4NH3”, J. Chem. Phys., 80, 4378 (1984).
  6. P. S. Bagus, C. J. Nelin and C. W. Bauschlicher Jr., “The Nature of the Metal-CO Interaction and Bonding”, J. Vac. Sci. Tech. A, 2 905 (1984).
  7. J. Q. Broughton and P. S. Bagus, “Delta SCF Studies of Core-Level Shifts in Ionic Crystals. I. LiF”, Phys. Rev. B, 30 4761 (1984).
  8. P. S. Bagus, K. Hermann and C. W. Bauschlicher Jr., “On the Nature of the Bonding of Lone Pair Ligands to Small Metal Clusters”, Bunsengesellschaft Physicalische Chemie, 88 302 (1984).
  9. P. S. Bagus, K. Hermann, and C. W. Bauschlicher, “On the nature of the bonding of lone pair ligands to a transition metal”, J. Chem. Phys., 81, 1966 (1984).
  10. B. C. Laskowski and P. S. Bagus, “Molecular Orbital Cluster Model Study of Cu(001)/Cl”, Surf. Sci. 138, l142 (1984).
  11. C. W. Bauschlicher Jr. and P. S. Bagus, “NiNO – A Model for NO on a Metal Surface”, J. Chem. Phys., 80, 944 (1984).
  12. C. W. Bauschlicher Jr. and P. S. Bagus, “The Origin of the Coverage Dependent Vibrational Shift for O on Ni(100)”, .Phys. Rev. Lett., 52, 200 (1984).
  13. P. S. Bagus, C. W. Bauschlicher Jr., C. J. Nelin, B. C. Laskowski and M. Seel, “A Proposal for the Proper Use of Pseudopotentials in Molecular Orbital Cluster Model Studies of Chemisorption”, J. Chem. Phys., 81, 3594 (1984).
  14. K. Hermann, P. S. Bagus, and C. W. Bauschlicher, “Enhancement of the Dynamical Dipole Moment In Adsorbed Molecules: Theoretical Studies For CO/Cu(100)”, Phys. Rev. B, Rapid Communications, 30, 7313 (1984).
  15. C. W. Bauschlicher and P. S. Bagus, “The Metal-Carbonyl Bond in Ni(CO)4and Fe(CO)5: A Clear-Cut Analysis”, J. Chem. Phys., 81, 5889 (1984).
  16. H. Morawitz and P. Bagus, “Excitonic Fine Structure of the Arsenic K-Edge in AsFn(n=3,5,6) Cage Molecules”, Chem. Phys. Lett., 107, 59 (1984).

Publications – 1983

  1. M. Seel and P. S. Bagus, “Ab Initio Cluster Study of the Interaction of Fluorine and Chlorine with Si(111) Surface”, Phys. Rev. B, 28, 2023 (1983).
  2. K. Hermann and P. S. Bagus, “New Mechanism for Screening in Core-Level Photoemission of Adsorbates: Model Studies”, Phys. Rev. B, 28, 560 (1983).
  3. K. Hermann and P. S. Bagus, “Rydberg Screening in Core Level Photoemission of Ammonia Adsorbed on Nickel Surfaces”, Physica Scripta, T4, 113 (1983).
  4. P. S. Bagus, H. F. Schaefer III, and C. W. Bauschlicher Jr., “Convergence of the Cluster Model for the Study of Chemisorption: Be36H”, J. Chem. Phys., 78, 1390 (1983).
  5. C. W. Bauschlicher Jr., S. P. Walsh, P. S. Bagus, and C. R. Brundle, Comment on ‘Evidence for Two States of Chemisorbed Oxygen on Ni(100)’”, Phys. Rev. Lett., 50, 864 (1983).
  6. C. W. Bauschlicher Jr., P. S. Bagus and C. J. Nelin, “Charging and Hybridization in the Finite Cluster Model”, Chem. Phys. Lett., 98, 439, (1983).
  7. P. S. Bagus, I. P. Batra, C. W. Bauschlicher Jr. and R. Broer, “Theoretical Calculation of Vibrations of Adsorbed Species”, J. Elec. Spec. and Related Phenomena, 29, 225 (1983).
  8. P. S. Bagus, C. J. Nelin and C. W. Bauschlicher Jr., “The Bonding of CO to Metal Surfaces: A New Interpretation”, Phys. Rev. B, 28, 5423 (1983).
  9. C. W. Bauschlicher Jr., P. S. Bagus and C. J. Nelin, “On the Nature of the Low-Lying States of TiO”, Chem. Phys. Lett., 101, 229 (1983).
  10. P. S. Bagus, C. J. Nelin and C. W. Bauschlicher Jr., “On the Low-Lying States of CuO”, J. Chem. Phys., 79, 2975 (1983).
  11. P. Habitz, P. S. Bagus, P. Siegbahn, and E. Clementi, “Electronic Correlation Contribution to the Three-Body Potentials for Water Trimers”, Int. J. Quant. Chem., 23, 1803 (1983).

Publications – 1982

  1. C. Björkman and P. S. Bagus, “The Potential Surface of NCNO”, J. Chem. Phys., 76, 3111 (1982).
  2. M. Seel, P. S. Bagus, and J. Ladik, “CI Calculations on Metallic and Molecular Hydrogen Rings”, J. Chem. Phys., 77, 3123 (1982).
  3. S. Suhai, P. S. Bagus, and J. Ladik, “An Error Analysis for Hartree-Fock Crystal Orbital Calculations”, Chem. Phys., 68, 467 (1982).
  4. C. W. Bauschlicher Jr., P. S. Bagus, and B. N. Cox, “On Hybridization and Bonding in The Alkaline Earths: Be, Mg, and Ca”, J. Chem. Phys., 77, 4032 (1982).
  5. J. Q. Broughton and P. S. Bagus, “The Stability of RbH2O and RbHF: A Hartree-Fock Study”, J. Chem. Phys., 77, 3627 (1982).
  6. H. Agren, B. O. Roos, P. S. Bagus U. Gelius, P-A. Malmquist, R. Maripuu, and K. Siegbahn, “Multiple Excitations and Charge Transfer in the ESCA N1s(NO2) Spectrum of Paranitroaniline: A Theoretical and Experimental Study”, J. Chem. Phys., 77, 3893 (1982).
  7. G. del Conde, P. S. Bagus, and O. Novaro, “Diatomic Molecule of copper: An All-Electron Ab Initio Self-Consistent-Field Configuration-Interaction Study of Cu2”, Phys. Rev. A, 26, 3653 (1982).
  8. G. del Conde, P. S. Bagus, and O. Novaro, “Some Comments On the Stability of Cu3: Ab Initio SCF Molecular Orbital Calculations”, Phys. Rev. B, 25, 7843 (1982).
  9. C. W. Bauschlicher Jr. and P. S. Bagus, “Mixed Basis Set Calculations For Atomic Hydrogen On Beryllium(0001)”, Chem. Phys.Lett., 90, 355 (1982).

Publications – 1981

  1. P. S. Bagus and C. Björkman, “Electronic Structure of Transition-Metal Hydrides: NiH and PdH”, Phys. Rev. A, 23, 461 (1981).
  2. P. S. Bagus, K. Hermann, and M. Seel, “Bonding and Photoemission of Chemisorbed Molecules: Molecular Orbital Cluster Model Theory”, J. Vac. Sci. Technol., 18, 435. (1981).
  3. P. S. Bagus and M. Seel, “Molecular-Orbital Cluster Model Study of the Core-Level Spectrum of CO Adsorbed On Copper”, Phys. Rev. B, 23, 2065 (1981).
  4. K. Hermann and P. S. Bagus, “Core-Level Shake Up Structures of N2 Adsorbed On Nickel Surfaces: Cluster Models”, Solid State Comm., 38, 1257 (1981).
  5. P. S. Bagus and M. Seel, “Adsorption and Surface Penetration of Atomic Hydrogen At The Open Site of Si(111): An Ab Initio Cluster-Model Study”, Phys. Rev. B, 23, 5464 (1981).
  6. P. S. Bagus and B. O. Roos, “On The Ordering of The Ionization Energies in N2: An MCSCF Study of Near-Degeneracy Effects”, Chem. Phys. Lett., 82, 158 (1981).
  7. P. S. Bagus and A. R. Williams, “Electronic Structure Theory”, IBM J. Res. and Develop., 25, 793 (1981).
  8. E. E. Koch, M. Iwan, K. Hermann and P. S. Bagus, “3d-Valence Orbital Structure of Zn-Phthalocyanine; Results from Photoemission Experiments and Cluster Calculactions”, Chem. Phys., 59, 249 (1981).
  9. H. Agren, P. S. Bagus and B. O. Roos, “Symmetry Adapted Versus Symmetry Broken Wavefunctions: The 1s Core Level Ions of O2+”, Chem. Phys. Lett., 82, 505 (1981).
  10. P. S. Bagus and B. O. Roos, “Bonding and Backbonding in NiCO: An MCSCF Study”, J. Chem. Phys., 75, 5961 (1981).
  11. K. Hermann, P. S. Bagus, C. R. Brundle, and D. Menzel, “Adsorption of Molecular Nitrogen On Nickel. I. Cluster-Model Theoretical Studies”, Phys. Rev. B, 24, 7025 (1981).
  12. C. R. Brundle, P. S. Bagus, D. Menzel, and K. Hermann, “Adsorption of Molecular Nitrogen on Nickel. II. Comparison of Photoemission For N2/Ni(100) to CO/Ni(100) and to Theory”, Phys. Rev. B, 24, 7041 (1981).
  13. C. W. Bauschlicher Jr., P. S. Bagus, D. R. Yarkony, and B. H. Lengsfield, “A Hybrid Method For Improving MCSCF Convergence”, J. Chem. Phys., 74, 3965 (1981).

 

List of Publications From 1980 and Earlier are Incomplete

Publications – 1980

  1. P. S. Bagus and C. W. Bauschlicher Jr., “Core Binding-Energy Shifts for Free Negative Ions of Oxygen: O0 to O2-“, J. Elec. Spec. and Related Phen., 20, 183 (1980).

Publications – 1978

  1. S. F. Alvarado and P. S. Bagus, “Fractional Spin Polarization in the Model of Photoemission from Localized Shells”, Phys. Lett., 67A, 397 (1978).
  2. C. P. Keijzers, P. S. Bagus, and J. P. Worth, “Self-consistent field molecular orbital wavefunctions for the ground and excited states of the PMDA molecule”, J. Chem. Phys., 69, 4032 (1978).

Publications – 1977

  1. P. S. Bagus, J. L. Freeouf, and D. E. Eastman, “Relative Intensities for Multiplet and Crystal-Field-Split Transition-Metal-Ion Photoemission Spectra”, Phys. Rev B, 15, 3661 (1977).
  2. K. Hermann and P. S. Bagus, “Binding and Energy-Level Shifts of Carbon Monoxide Adsorbed on Nickel: Model Studies”, Phys. Rev B, 16, 4195 (1977).
  3. P. S. Bagus, C. R. Brundle. T. J. Chuang, and K. Wandelt, “Width of the d-Level Final-State Structure Observed in the Photoemission Spectra of FexO”, Phys. Rev. Lett. 39, 1229 (1977).
  4. P. S. Bagus and E.-K. Viinikka, “Origin of Satellite Structure in the Valence X-ray Photoelectron Spectrum of CO: A Theoretical Study”, Phys. Rev. A 15, 1486 (1977).
  5. S. Dey, A. J. Dixon, K. R. Lassey, I. E. McCarthy, P. J. O. Teubner, E. Weigold, P. S. Bagus, and E. K. Viinikka, (e, 2e) spectroscopy of the CO molecule Phys. Rev. A 15, 102 (1977).
  6. K. Wandelt, G. Ertl, H. C. Siegmann, and P. S. Bagus, “Appearance potential spectroscopy and magnetism in 3d-metals”, Solid. State Comm. 22, 59 (1977).
  7. S. Bagus and U. I. Wahlgren, “Ab initio SCF and Limited Ci calculations on the d-d transitions in NiO”. Mol. Phys. 33, 641 (1977),

Publications – 1976

  1. P. S. Bagus and U. I. Wahlgren, “An Algorithm for the Construction of Fully Symmetry Adapted Fock Matrices for Molecular Hartree-Fock Calculations”, Computers and Chemistry, 1, 95 (1976).
  1. P. S. Bagus and K. Hermann, “XYZ on CO/Ni(100)”, Solid State Commun., 20, 5 (1976).
  2. P. S. Bagus, U. I. Wahlgren, J. Almlof, “Theoretical-Study Of Electronic-Structure Of Ferrocene And Ferricinium – Application To Mossbauer Isomer-Shifts, Ionization-Potentials, And Conformation”, J. Chem. Phys., 64, 2324 (1976).

Publications – 1975

  1. P. S. Bagus, and B. I. Bennett, “Singlet-Triplet Splittings as Obtained from the X Scattered Wave Method: A Theoretical Analysis”, Int. J. Quantum Chem., 9, 143 (1975).

Publications – 1974

  1. P. S. Bagus, H. Schrenk, D. W. Davis, and D. A. Shirley, “Anomalous Multiplet-Splitting Intensity Rations in K-Level X-Ray Photoemission Spectra of NO and O2”, Phys. Rev A, 9, 1090 (1974).

Publications – 1973

  1. Yong-Ki. Kim and P. S. Bagus, “Generalized Oscillator Strengths for the Resonance Transitions in Alkaline-Earth Atoms”, Phys. Rev A, 8, 1739 (1973).
  2. P. S. Bagus, A. J. Freeman, and F. Sasaki, “Prediction of New Multiplet Structure in Photoemission Experiments”, Phys. Rev. Lett., 30, 850 (1973).
  3. P. S. Bagus, M. Krauss, and R. E. LaVilla, “The Threshold Region of The Methane Carbon K-Absorption Spectrum”, Chem. Phys. Lett., 23, 13 (1973).
  4. A. J. Freeman, P. S. Bagus, and J. V. Mallow, “Multiplet Hole theory of Core Electron Binding Energies in Transition Metal Ions”, Int. J. Magnetism, 4, 35 (1973).

Publications – 1972

  1. P. S. Bagus, and H. F. Schaefer III, “Localized and Delocalized 1s Hole States of the O2+ Molecular Ion”, J. Chem. Phys., 56, 224 (1972).
  2. Yong-Ki. Kim and P. S. Bagus, ” Oscillator Strengths for the Resonance Transitions in Alkaline-Earth Atoms”, J. Phys. B, 5, L193 (1972).

Publications – 1971

  1. P. S. Bagus, A. Hibbert, and C. Moser, “Multiconfiguration Hartree-Fock calculations. IV. Calculations of the 2p3 and 24 isoelectronic series”, J. Phys. B, 4, 1611 (1971).

Publications – 1969

  1. C. S. Fadley, D. A. Shirley, A. J. Freeman, P. S. Bagus, and J. V. Mallow, “Multiplet Splitting of Core-Electron Binding Energies In Transition-Metal Ions”, Phys. Rev. Lett. 23, 1397 (1969).
  2. P. S. Bagus and C. M. Moser, “Multi-configuration Hartree-Fock calculations. III. Calculations of the 3P, 1D and 1S states arising from the 1s2s22p2 configuration for Z=7.0 to Z=30.0”, J. Phys. B 2, 1214 (1969).

Publications – 1968

  1. Paul Bagus and Jacqueline Picart, “Calcul de l’effet de polarization sur la structure hyperfine de l’europium et de l’europium++”, C.R. Acad. Sc. Paris, 266, 842 (1968), présentée par M. Louis de Broglie.

Publications – 1966

  1. P. S. Bagus and B. Liu, “Analytic-Expansion Unrestricted Hartree-Fock Wave Function for the 5D state Fe”, Phys. Rev. 148, 79 (1966).

Publications – 1965

  1. P. S. Bagus “Ions of Ne and Ar Isoelectronic Series “, Phys. Rev. 139, A619 (1965).

#xxx,  Title of Paper – Year –  Journal

 

#xxx,   Advanced Interpretation of XPS Spectra,  2013, Surface Science Reports,  Vol 68, p273-304

Abstract
We review basic and advanced concepts needed for the correct analysis of XPS features. We place these concepts on rigorous foundations and explore their physical and chemical meanings without stressing the derivation of the mathematical formulations, which can be found in the cited literature. The significance and value of combining theory and experiment is demonstrated by discussions of the physical and chemical origins of the main and satellite XPS features for a variety of molecular and condensed phase materials.

  1. Theoretical models and methods
    Initial and final state effects and Koopmans’ theorem
  2. One-electron features
    Core-hole screening and relaxation effects
    Initial state mechanisms leading to BE shifts
    BE shifts in molecules, clusters, and solids.
  3. XPS satellites: covalent interactions and screening
    XPS satellites of chemisorbed molecules
    XPS satellites for the NO dimer
  4. Metal oxides and covalency
  5. XPS satellite features and many-body effects
    Multiplet splitting
    Near-degeneracy effects: angular momentum recoupling and FACs
    Satellites in closed shell oxides