Premium
Pair populations and effective valencies from ab initio SCF and spin‐coupled wave functions
Author(s) -
Cooper David L.,
Ponec Robert,
Thorsteinsson Thorstein,
Raos Guido
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)57:3<501::aid-qua24>3.0.co;2-4
Subject(s) - ab initio , wave function , spin (aerodynamics) , ab initio quantum chemistry methods , chemistry , computational chemistry , population , molecular physics , physics , atomic physics , quantum mechanics , molecule , thermodynamics , demography , sociology
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 H 2 , LiH, BeH, CH 4 , H 2 O, and B 2 H 6 . Various “effective valencies” are also considered. © 1996 John Wiley & Sons, Inc.