Singlet and triplet excited state electric dipole polarizabilities of conjugated hydrocarbons

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
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container_title International journal of quantum chemistry
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creator Trsic, M.
Sanhueza, J. E.
Espinoza, Ll
description 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.
doi_str_mv 10.1002/qua.560100306
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title Singlet and triplet excited state electric dipole polarizabilities of conjugated hydrocarbons
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