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Ab initio valence bond calculations. XI. Pyridine: Ground and ionized states
Author(s) -
Tantardini Gian Franco,
Simonetta Massimo
Publication year - 1981
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.560200312
Subject(s) - ab initio , ionization , chemistry , valence bond theory , valence (chemistry) , generalized valence bond , valence electron , atomic physics , ionization energy , ab initio quantum chemistry methods , bond length , pyridine , wave function , computational chemistry , molecular physics , electron , bond order , molecule , ion , physics , molecular orbital , quantum mechanics , organic chemistry
The ab initio valence bond method has been used to study the ground and the lowest vertical valence ionized states of pyridine. On the basis of our calculations the first two ionization potentials are assigned to π and n electron removals, respectively. The final wave functions have been interpreted in terms of valence bond structures by means of an appropriate population analysis.