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Ab initio valence bond calculations. IX. Ionization potentials of ethylene, allyl radicall, trans ‐, and cis ‐butadiene
Author(s) -
Tantardini Gian Franco,
Simonetta Massimo
Publication year - 2009
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.560140811
Subject(s) - ab initio , chemistry , ionization energy , ethylene , ionization , valence (chemistry) , basis set , 1,3 butadiene , computational chemistry , ab initio quantum chemistry methods , molecule , valence electron , molecular physics , electron , ion , physics , organic chemistry , quantum mechanics , catalysis
Abstract π‐electron ab initio valence bond calculations on the ground and ionized states of ethylene, allyl radical, trans ‐, and cis ‐butadiene have been performed using the 6‐31G basis set after contraction. Vertical ionization potentials have been computed both using the π core of the molecule and that of the cation: the VB results and those obtained by means of the Koopmans' theorem and the ŠF method have been compared with the experimental data. The wave functions have been interpreted in terms of VB structures by means of a population analysis.