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Electric field variant ket for the calculation of dynamic polarizabilities. Application to H 2 O and N 2
Author(s) -
Rérat M.
Publication year - 1989
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.560360208
Subject(s) - polarizability , excitation , electric field , atomic physics , chemistry , energy (signal processing) , field (mathematics) , resonance (particle physics) , photon energy , basis (linear algebra) , electron , photon , physics , quantum mechanics , mathematics , molecule , geometry , organic chemistry , pure mathematics
The use of a new time‐dependent ket, variationally determined as a linear combination of Slater determinants associated with an electric field variant factor, provides an efficient technique for the calculation of dynamic polarizability tensors. Including electron correlation, the method is applied to the evaluation of the frequency‐dependent polarizability of H 2 O and N 2 and can be used even when the photon energy is near the excitation energy. With relatively small basis sets, calculated polarizabilities and resonance frequencies are in good agreement with experimental values for H 2 O but have to be improved for N 2 .