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Ab Initio second‐order perturbation calculations for excited and ionized states of benzene isomers
Author(s) -
Praud Lionel,
Levy Bernard,
Millie Philippe,
Berthier Gaston
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.560070724
Subject(s) - excited state , ab initio , perturbation theory (quantum mechanics) , ionization , chemistry , excitation , atomic physics , basis set , benzene , electronic correlation , ionization energy , perturbation (astronomy) , ab initio quantum chemistry methods , molecular physics , computational chemistry , physics , molecule , density functional theory , quantum mechanics , ion , organic chemistry
The lower excitation energies and ionization potentials of benzene and its conjugated planar isomers have been computed by a second‐order perturbation method using the SCF‐MOS obtained from a minimal atomic basis set. The calculations include all the singly and doubly excited configurations with respect to the initial and final states. The predictions of the SCF one‐electron model are greatly improved by this treatment where both the rearrangement of the electron cloud and the change in correlation energy are taken into account. The deviations from experiment data are reduced to 1 eV or less.