Calculations of molecular polarizabilities using the Valence Effective Hamiltonian (VEH) method |
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| Authors: | Christian Barbier Jean -Marie André |
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| Affiliation: | (1) Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, 61, rue de Bruxelles, B-5000 Namur, Belgium |
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| Abstract: | In this paper, we investigate the applicability of the Valence Effective Hamiltonian (VEH) method to calculations of theoretical molecular linear polarizabilities by the Sum-Over-States (SOS) methodology. Test calculations are presented on the polyene series. They indicate that the method gives qualitatively the same trends asab initio small basis sets calculations.Dedicated to Professor J. Koutecký on the occasion of his 65th birthday |
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| Keywords: | Valence Effective Hamiltonian method Sum-Over-States methodology Molecular linear polarizability Polyenes |
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