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Ab initio valence bond calculations. X. Vertical valence ionization potentials of allene and butatriene
Author(s) -
Tantardini Gian Franco,
Simonetta Massimo
Publication year - 1979
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.560150609
Subject(s) - allene , valence bond theory , valence (chemistry) , ab initio , chemistry , basis set , atomic physics , generalized valence bond , ionization , ab initio quantum chemistry methods , molecular physics , computational chemistry , physics , molecule , ion , density functional theory , molecular orbital , catalysis , organic chemistry
The ground and vertical valence ionized states of allene and butatriene have been studied in the ab initio valence bond framework using the 6–31G basis set after contraction and introducing the core–valence shell separation. The final wave functions have been analyzed in terms of VB structures by means of population analysis.