%0 Journal Article %1 publ9346573 %A Skouteris, Dimitris %A Hartke, Bernd %A Werner, Hans-Joachim %D 2002 %J J. Phys. Chem. A %K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem %N 11 %P 2458–2467 %R 10.1021/jp0036691 %T Calculation of the Raman Spectrum of Photodissociating H₂ S around 195 nm † %U http://dx.doi.org/10.1021/jp0036691 %V 105 %X 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.

@article{publ9346573, 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. {\textcopyright} 2001 American Chemical Society.}, added-at = {2019-03-01T15:49:40.000+0100}, author = {Skouteris, Dimitris and Hartke, Bernd and Werner, Hans-Joachim}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2152f3960bcb28bdbad30829405f72ea3/theochem}, doi = {10.1021/jp0036691}, interhash = {fa8c029e186d89d401fc55a7cf4550f3}, intrahash = {152f3960bcb28bdbad30829405f72ea3}, issn = {1089-5639}, journal = {J. Phys. Chem. A}, keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem}, number = 11, pages = {2458–2467}, timestamp = {2019-03-01T14:49:40.000+0100}, title = {{ Calculation of the Raman Spectrum of Photodissociating H₂ S around 195 nm † }}, url = {http://dx.doi.org/10.1021/jp0036691}, volume = 105, year = 2002 }