Resonance Raman spectrum of HOCl—A time-dependent quantum dynamical treatment

Offer, Alison R.; Balint-Kurti, Gabriel G.
November 1996
Journal of Chemical Physics;11/15/1996, Vol. 105 Issue 19, p8615
Academic Journal
The emission spectrum of the dissociating HOCl molecule, following the 2 1A′←X 1A′ excitation, is computed using a rigorous time-dependent quantum mechanical method. The theory needed to include all the polarization and angular momentum effects within the time-dependent framework is developed and applied for the first time. Detailed predictions are made of the emission or resonance Raman spectrum of the dissociating molecule both ‘‘on resonance,’’ near the peak of the first absorption band and ‘‘off resonance,’’ in the tails of the band. If the exciting radiation is linearly polarized, and the direction of polarization of the emitted radiation is also measured, then four different ‘‘cases’’ or geometric arrangements of the two polarization directions relative to each other can be identified. The different signals which result are computed and discussed. Expressions are given for the Raman amplitudes as a product of a dynamic and a geometric factor. © 1996 American Institute of Physics.


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