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Geometric approximation for molecular polarizabiities
Author(s) -
Howat G.,
Trsic M.,
Goscinski O.
Publication year - 1977
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.560110209
Subject(s) - cndo/2 , planar , sigma , anisotropy , perturbation theory (quantum mechanics) , computational chemistry , molecule , physics , conjugated system , molecular physics , quantum mechanics , chemistry , mathematical physics , nuclear magnetic resonance , computer science , polymer , computer graphics (images)
Abstract Molecular polarizabilities calculated with the geometric approximation are shown to be independent of the type of perturbation theory used. Agreement with finite field calculations, including anisotropies, is obtained for small molecules. A modified procedure for including sigma and pi contributions in a differentiated way is developed within the CNDO scheme. Applications to planar conjugated systems are displayed.