Calculation of intensity in the resonance Raman and two-photon absorption spectra of polyatomic molecules
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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.
KeywordsGreen Function Excited Electronic State Polyatomic Molecule Resonance Raman Resonance Raman Spectrum
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