Singlet and triplet excited state electric dipole polarizabilities of conjugated hydrocarbons

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 part...

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Veröffentlicht in:International journal of quantum chemistry 1976-05, Vol.10 (3), p.429-437
Hauptverfasser: Trsic, M., Sanhueza, J. E., Espinoza, Ll
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.560100306