Criteria for the Construction of Good Self-Consistent-Field Molecular Orbital Wave Functions, and the Significance of Lcao-Mo Population Analysis

摘要

Contents: Basis sets in LCAO-MO calculations (Minimal STO, extended STO, SCF-AO, and flexibilized and polarized SCF-AO basis sets; Comparison of SCF-MO calculations on HF using various basis sets; Balanced and unbalanced basis sets); Critical analysis and review of useful concepts in the AO and MO methods (Induced configuration mixing, Valence and coulomb polarization, Shrunken and swollen orbitals as partially promoted orbitals, Significance of LCAO-MO population analysis, Meaning of atomic charges); Criteria for good STO basis sets for SCF MO's, Balanced truncation in heteropolar molecules, Distortions caused by unbalanced truncation in polar molecules, Intraatomically unbalanced truncation in homopolar molecules); Dipole moments and ionicity from good MO wave functions (Dipole moments for good SCF-MO wave functions, Effect of limited configuration mixing on dipole moments, Net ionicity of SCF-MO wave functions).