Calculation of intensity in the resonance Raman and two-photon absorption spectra of polyatomic molecules

A direct method for calculating the resonance Raman and two-photon absorption spectra of polyatomic molecules is described in detail The method is based on the adiabatic model and uses Herzberg-Teller’s approximation. Relations ruling out direct summation over vibrational quantum numbers of excited...

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Bibliographic Details
Published in:Journal of structural chemistry 1997-03, Vol.38 (2), p.201-206
Main Author: Burova, T. G.
Format: Article
Language:English
Subjects:
Absorption spectra
Algorithms
Electron states
Green's functions
Photon absorption
Photons
Polyatomic molecules
Quantum numbers
Resonance
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Summary:A direct method for calculating the resonance Raman and two-photon absorption spectra of polyatomic molecules is described in detail The method is based on the adiabatic model and uses Herzberg-Teller’s approximation. Relations ruling out direct summation over vibrational quantum numbers of excited electronic states and representing the matrix elements of the Green function of a multidimensional oscillator as functions of vibration frequencies and Dushinsky transformation parameters are derived. The relations are convenient for constructing algorithms.
ISSN:0022-4766
1573-8779
DOI:10.1007/BF02762646