Premium
Bond orders and valences from ab initio wave functions
Author(s) -
Mayer I.
Publication year - 1986
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.560290320
Subject(s) - valence bond theory , ab initio , wave function , generalized valence bond , valence (chemistry) , bond order , generalization , computational chemistry , chemistry , modern valence bond theory , ab initio quantum chemistry methods , molecular physics , bond length , physics , atomic physics , molecule , quantum mechanics , mathematics , mathematical analysis , molecular orbital
The definition and properties of the bond order and valence indices calculated from ab initio wave functions are summarized. Their physical interpretation relationships to the exchange effects in bonding and generalization to correlated wave functions are also discussed. Some examples with typical bond order and valence values are shown.