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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.