Berechnung angenäherter Intensitätswerte Raman-aktiver Molekülschwingungen mit Hilfe eines modifizierten CNDO/II-Verfahrens
Open Access
- 1 October 1974
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 29 (10) , 1485-1488
- https://doi.org/10.1515/zna-1974-1017
Abstract
The line intensities in Raman spectra of molecules are determined by means of a perturbation calculation. For this purpose the vibrating molecule was considered under the conditions of static electric fields causing the perturbation in directions parallel to the axis of a Cartesian co-ordinate system of the molecule. The calculated perturbation terms are inserted into the Hartree-Fock - Operator used in the CNDO/II-theory6. This calculation yields the induced dipole moment as a function of the normal coordinate Q, from which the polarizability change upon Q is obtained.Keywords
This publication has 0 references indexed in Scilit: