Preface Acknowledgments List of Acronyms Chapter I Introduction A. Basis Sets B. Hamiltonian Matrix Elements C. The Hartree - Fock - Roothaan Equations D. Configuration Mixing (CM) E. Multiconfiguration Self-Consistent Field (MCSCF) Wave Functions F. Density Matrices and Natural Orbitals G. Electron Pair Methods ReferencesChapter II One-Electron MOs as Prototypes A. H2+ MOs in Elliptical Coordinates B. LCAO and LCSTF Expansions; Basis Sets; LCMAOs C. Spectroscopic Transition Probabilities D. HeH2+ MOs E. Population Analysis F. The Nature of Covalent Binding References Chapter III Two- To Four - Electron Systems A. Exact Calculations on H2 ?. ?, ?, V, ? States of H2 C. Applications of SCF Calculations D. Electron Correlation E. Rydberg States F. Spectroscopic Transition Probabilities G. Polarizability of H2 H. H2-, H2+H, H3+, H23+ I. The He2 Molecule and Its Ions J. HeH, HeH+; He+H2; H2+H2;H4+ References Chapter IV Diatomic Hydrides A. SCF Calculations B. Charge Distributions C. Population Analysis and Bonding D. Electron Correlation E. Calculations on Selected Molecules References Chapter V Homopolar Diatomic Molecules A. SCF Calculations B. Orbital Energies and Ionization Energies C. Momentum Wave Functions and Momentum Densities D. Charge Distributions E. Population Analysis and Bonding F. Electron Correlation G. Mixed V States H. Rydberg States I. Bonding and Binding J. The Computation of Miscellaneous Properties References Chapter VI Heteropolar Diatomic Molecules A. SCF Calculations B. Molecular Multiplets C. Charge Distributions D. Population Analysis and Bonding E. Bonding and Binding F. Correlated Wave Functions; Dipole Moments ReferencesIndex
