화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.105, No.11, 2458-2467, 2001
Calculation of the Raman spectrum of photodissociating H2S around 195 nm
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 B-1 symmetry in C-2 nu) and a repulsive one (A(2) symmetry). Both of these states are of A" symmetry in the C-s 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 [n00] lines (those involving vibrational excitation in one H-S bond only, in the local mode picture) to that of other [n10] and [nm1] 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.