Resonance Raman intensity analysis of polyatomic molecules

摘要

A time-dependent quantum mechanical (TDQM) method of wavepacket propagation in computing resonance Raman intensities for polyatomic systems, has been developed and demonstrated by applying it to cis-stilbene and rrans-azobenzene. In the case of the former, Raman excitation profiles (REPs) for the various vibrational modes have also been computed. It is observed that the calculated absorption spectrum and the REPs compare very well with the experimental results. A comparison of these results with those of the often used semiclassi-cal approach reveals that the TDQM method can be used to study polyatomic systems with as much ease as the semiclassical wavepacket method.