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Calculation of the mean polarizability derivatives of hydrocarbon molecules
Author(s) -
Svendsen E. Nørby,
Tangaa John
Publication year - 1978
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1250070508
Subject(s) - polarizability , cndo/2 , chemistry , hydrocarbon , molecule , computational chemistry , polarization (electrochemistry) , electron , basis set , discretization , ethylene , raman spectroscopy , molecular physics , quantum mechanics , physics , organic chemistry , mathematics , mathematical analysis , catalysis
The mean polarizability derivatives of CH 4 , C 2 H 2 , C 2 H 4 and C 2 H 6 are calculated through a variational procedure. Satisfactory numerical results are obtained using the CNDO approximation with polarization functions included in the basis set. The frequency dependence of the means polarizability derivative is examined, and the separate contributions from σ and π electrons are calculated for the ethylene molecule.