Comparison of several expansions in the calculation of static electric dipole π polarizability of conjugated molecules by pertubation theory. The ground and the first excited singlet states | Zendy

Matzke P. | Zendy; Chacon O. | Zendy; Sanhueza E. | Zendy; Trsic M. | Zendy

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Comparison of several expansions in the calculation of static electric dipole π polarizability of conjugated molecules by pertubation theory. The ground and the first excited singlet states

Author(s) -

Matzke P.,

Chacon O.,

Sanhueza E.,

Trsic M.

Publication year - 1972

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.560060303

Subject(s) - polarizability , dipole , excited state , linear combination of atomic orbitals , ground state , singlet state , conjugated system , perturbation theory (quantum mechanics) , chemistry , molecule , atomic physics , basis set , computational chemistry , physics , molecular physics , quantum mechanics , organic chemistry , polymer

Ground and excited singlet state dipole electric π polarizabilities of a set of conjugated molecules are calculated. Second order perturbation theory is used in the Epstein–Nesbet and Möller–Plesset versions. Hückel and SCF‐LCAO‐MO are used alternatively as a basis. The Möller–Plesset– SCF – LCAO – MO calculation appears well related to experimental values.

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