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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/119/05/0401-0407

    • Keywords

       

      Time-dependent quantum wave packet dynamics; conical intersections; nonadiabatic coupling; spin-orbit coupling.

    • Abstract

       

      Reaction dynamics of prototypical, D + H2 and Cl (2P) + H2, chemical reactions occurring through the conical intersections of the respective coupled multi-sheeted potential energy surfaces is examined here. In addition to the electronic coupling, nonadiabatic effects due to relativistic spin-orbit coupling are also considered for the latter reaction. A time-dependent wave packet propagation approach is undertaken and the quantum dynamical observables viz., energy resolved reaction probabilities, integral reaction cross-sections and thermal rate constants are reported.

    • Author Affiliations

       

      S Ghosal1 B Jayachander Rao1 S Mahapatra1

      1. School of Chemistry, University of Hyderabad, Hyderabad 500 046

    • Dates

       
      Published
      September 2007
      Manuscript received
      22 June 2007
      Accepted
      31 July 2007

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