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Multipole moments and polarizability of molecular systems with D 3h symmetry in orbitally degenerate states
Author(s) -
Ogurtsov I. Ya.,
Balan I.,
Munteanu G.
Publication year - 2005
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.20899
Subject(s) - polarizability , multipole expansion , quadrupole , degenerate energy levels , dipole , symmetry (geometry) , ab initio , degeneracy (biology) , physics , atomic physics , chemistry , moment (physics) , molecular physics , quantum mechanics , molecule , geometry , bioinformatics , mathematics , biology
It was proved, by ab initio studies, that the electronic ground states of the molecules MF 3 (MV, Cr, Mn), M 3 (MLi, Na, K), and C 3 H 3 , with D 3h symmetry, have orbital degeneracy. It was shown that in the base functions of these degenerate states, the reduced matrix elements of the in‐plane E ′‐type components of the dipole moment, of the quadrupole moments and of the nontotal symmetric components of the (hyper)polarizability are nonzero. The computed values of the dipole and quadrupole moments of the polarizability and hyperpolarizabilities are comparable to those of the molecular systems of the lower than D 3h symmetry. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
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