Berechnung angenäherter Intensitätswerte Raman-aktiver Molekülschwingungen mit Hilfe eines modifizierten CNDO/II-Verfahrens

Abstract

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-theory 6 . This calculation yields the induced dipole moment as a function of the normal coordinate Q, from which the polarizability change upon Q is obtained.