• Solvent dynamics in a model system

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/100/04/0305-0313

    • Keywords

       

      Solvent dynamics; model system; electron transfer reaction; electric field fluctuations; molecular dynamics simulations

    • Abstract

       

      We report herein a study of the solvent reorganization process in an electron transfer reaction. The calculations are based on a model consisting of 26 or 62 solvent particles. Molecular dynamics simulations are performed to calculate the electric field fluctuations during the orientational and translational motion of the solvent molecules. The changes in the electric fields at various points near the reacting sites in the system are evaluated as a function of time. From these electric fields, electric field time correlation functions are calculated. The main conclusion in this work is that it requires nearly 3 ps for the model solvent to reorient during the charge transfer. These results suggest ways of incorporating solvent dynamics based on molecular models into theoretical studies of electron transfer rates in condensed media.

    • Author Affiliations

       

      P Vijaya Kumar1 B L Tembe1 2

      1. School of Chemistry, University of Hyderabad, Central University P O, Hyderabad - 500 134, India
      2. Department of Chemistry, Indian Institute of Technology, Powai, Bombay - 400 076, India
    • Dates

       
  • Journal of Chemical Sciences | News

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