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Singlet and triplet excited state electric dipole polarizabilities of conjugated hydrocarbons
Author(s) -
Trsic M.,
Sanhueza J. E.,
Espinoza Ll.
Publication year - 1976
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.560100306
Subject(s) - polarizability , dipole , excited state , singlet state , polarization (electrochemistry) , chemistry , atomic physics , conjugated system , triplet state , perturbation theory (quantum mechanics) , configuration interaction , electron , physics , quantum mechanics , molecule , organic chemistry , polymer
First excited singlet and triplet electric dipole polarizabilities are reported. The π polarizability is calculated by means of a modified Rayleigh–Schrödinger perturbation theory and an SCF‐LCAO basis. The σ contribution is included by an additive scheme. The polarization of the σ electrons is partially accounted for through an empirical correction. Results compare satisfactorily with a configuration interaction perturbation calculation.