Singlet and triplet excited state electric dipole polarizabilities of conjugated hydrocarbons | Zendy

Trsic M. | Zendy; Sanhueza J. E. | Zendy; Espinoza Ll. | Zendy

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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.

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