Self-Consistent Group Calculations on Polyatomic Molecules. II. Hybridization and Optimum Orbitals in Water

Abstract

GF calculations for the ground state of the water molecule are reported for three sets of orbital exponents, and optimum valence hybrids, determined by systematic variation of the hybridization parameters until the total electronic energy was a minimum, are compared with hybrids obtained by other criteria. Different methods of constructing localized inner‐shell groups are discussed.