Resonance Raman spectroscopy of the S1 and S2 states of pyrazine: Experiment and first principles calculation of spectra
作者： Gerhard Stock , Clemens Woywod , Wolfgang Domcke , Tim Swinney , Bruce S. Hudson
DOI: 10.1063/1.470689
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摘要: New experimental and theoretical data on the resonance Raman (RR) spectroscopy of S1 S2 states pyrazine are presented. Based recent ab initio CASSCF (complete‐ active‐space‐self‐consistent‐field) MRCI (multireference configuration interaction) calculations Woywod et al. [J. Chem. Phys. 100, 1400 (1994)], we construct a vibronic coupling model conically intersecting pyrazine, which includes seven most relevant vibrational degrees freedom molecule. Employing time‐dependent approach that treats intramolecular couplings in nonperturbative manner, calculate RR cross sections for this model, taking explicitly into account nonseparability all modes. The combination high‐level multimode propagation techniques makes it possible, first time, to make first‐principles predictions spectra vibronically coupled electronic an aromatic comp...
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