Pair populations and effective valencies from ab initio SCF and spin-coupled wave functions

Abstract

A recently proposed pair population scheme is investigated for ab initio SCF and spin-coupled wave functions. All the required expressions are rederived, in very compact form, and efficient computational schemes are presented for their evaluation. As representative examples of different types of bonding, pair populations and related quantities are examined for H2, LiH, BeH, CH4, H2O, and B2H6. Various "effective valencies" are also considered. © 1996 John Wiley & Sons, Inc.