Abstract
Calculated Raman spectra of photodissociating H₂S in its first absorption band are presented, obtained by time dependent wave packet propagation on two coupled diabatic excited-state surfaces, a bound one (of BI symmetry in C₂) and a repulsive one (A2 symmetry). Both of these states are of A" symmetry in the C, group and have a conical intersection in the Franck-Condon region. Predicted Raman spectra are presented for four excitation wavelengths in the range of 185-205 nm, and various features of the spectra are explored and compared with experimental data. The different behavior of [«00] lines (those involving vibrational excitation in one H-S bond only, in the local mode picture) to that of other [»10] and [nml] lines (involving one stretching quantum in one H-S bond and one bending quantum, respectively) is explained using the cross-correlation functions of the propagating wave packet with ground-state wave functions. © 2001 American Chemical Society.
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