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A generalized formalism of the quantum theory of valence and bonding
Author(s) -
Natiello Mario A.,
Reale Héctor F.,
Medrano Jorge A.
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060205
Subject(s) - formalism (music) , valence bond theory , generalized valence bond , open shell , wave function , valence (chemistry) , modern valence bond theory , ab initio , anisotropy , quantum , computational chemistry , quantum mechanics , chemistry , physics , molecule , molecular orbital , art , musical , visual arts
General definitions of valence, degree of bonding between pairs of atoms, and atomic anisotropy and reactivity are given. They can be applied to closed‐ or open‐shell molecular wave functions (in the semiempirical, quasi or full ab initio SCF levels), as well as to GVB ones. The properties and usefulness of the definitions are discussed as well as their relation to former empirical notions. Examples of their application are also reported.