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Ab initio valence bond calculations. I. Methylene
Author(s) -
Tantardini Gian Franco,
Raimondi Mario,
Simonetta Massimo
Publication year - 1973
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.560070506
Subject(s) - methylene , ab initio , generalized valence bond , valence bond theory , valence (chemistry) , chemistry , modern valence bond theory , computational chemistry , ab initio quantum chemistry methods , wave function , atomic physics , molecule , physics , molecular orbital , organic chemistry
An ab initio valence bond ( VB ) method for calculating energies and wave functions for simple electronic systems is described and the results of its application to methylene are given together with extensive comparisons with previous theoretical results.