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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/107/03/0233-0244

    • Keywords

       

      Raman intensities; wavepacket theory; Raman excitation profiles; stilbene; azobenzene

    • Abstract

       

      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 tocis-stilbene andtrans-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 semiclassical approach reveals that the TDQM method can be used to study polyatomic systems with as much ease as the semiclassical wavepacket method.

    • Author Affiliations

       

      N Biswas1 S Umapathy1 C Kalyanaraman2 N Sathyamurthy2

      1. Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore - 560012, India
      2. Department of Chemistry, Indian Institute of Technology, Kanpur - 208016, India
    • Dates

       
  • Journal of Chemical Sciences | News

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