Premium
Valence and hypervalence in compounds with second‐row elements
Author(s) -
Jug Karl,
Fasold Eckhard
Publication year - 1992
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/qua.560410505
Subject(s) - valence (chemistry) , chemistry , wave function , ab initio , computational chemistry , molecule , formal charge , mulliken population analysis , ab initio quantum chemistry methods , sulfur , atomic physics , molecular physics , generalized valence bond , valence bond theory , chemical physics , physics , molecular orbital , density functional theory , organic chemistry
A recently introduced concept of charge and valence for ab initio wave functions is applied to molecules with second‐row elements. Mulliken and Löwdin charges and their valence counterparts by Mayer and Gopinathan‐Jug are calculated for selected molecules with 4‐31G and 6‐31G* wave functions and compared with results derived from the new valence concept. It is concluded that the term hypervalence can be reasonalby used in phosphorus compounds PF 5 and PCl 5 and sulfur compounds SO 3 and SF 6 .