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Based on lectures on molecular orbital theory that the authors have presented at the University of Copenhagen and Columbia University. They were designed primarily for advanced-undergraduate and first-year graduate students as an introduction to molecular orbital theory. The transition metal complexes occupy a special place here, and the last chapter is devoted entirely to this subject.
Preface
Atomic Orbitals
The Schrodinger Equation
"Hydrogen-Like" Orbitals
The Pauli Exclusion Principle
Diatomic Molecules
Molecular Orbitals for Diatomic Molecules
Symmetry Considerations
Diatomic Molecules with Different Atomic Nuclei
Electronic States of Molecules
Hybridization
Band Intensities
Triatomic Molecules
The CO2 Molecule
The H2O Molecule
NO2
O3 and SO2
Selected Molecules with Four or More Atoms
H2O2
Formaldehyde, H2CO
The Boron Hydride B2H6
Molecular Orbitals Involving d Valence Orbitals
General Considerations
Molecular Orbitals for an Octahedral Molecule
Ligand-Orbital Representations
Group Overlap of Metal and Ligand Orbitals
Energy Calculations
Electronic Spectra of Metal Complexes
Appendix 8A Evaluation of G [eg(sigma)]
Appendix 8B Example Calculations
Basis Functions
Normalization Including Ligand-Ligand Overlap
Evaluation of a Group Overlap Integral: GT2 (d, sigma s)
Radial Functions
Bond Distances
Overlap Integrals
Coulomb Integrals (HII)
Exchange Integrals (HIJ)
Overlap Correction for HII of Ligands
Calculation of MnO4-
Calculation of CrF6 3-
References
Problems