Abstract
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.
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Translated from Zhumal Struktumoi Khimii, Vol. 38, No. 2, pp. 248–255, March–April, 1997.
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Burova, T.G. Calculation of intensity in the resonance Raman and two-photon absorption spectra of polyatomic molecules. J Struct Chem 38, 201–206 (1997). https://doi.org/10.1007/BF02762646
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DOI: https://doi.org/10.1007/BF02762646