B L Tembe
Articles written in Journal of Chemical Sciences
Volume 100 Issue 4 August 1988 pp 305-313 Physical and Theoretical
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.
Volume 105 Issue 1 February 1993 pp 31-45 Physical and Theoretical
Structure factors and site-site distribution functions for models of liquid carbon disulphide (CS2) and acetonitrile (CH3CN) are obtained by using the site-site Ornstein-Zernike (SSOZ) integral equation with the Percus-Yevick (PY) and the hypernetted chain (HNC) closures. The calculated structure factors are found to be in good agreement with the neutron and X-ray diffraction data as well as with the simulation data. The site charges have a significant effect on the distribution functions but not on the structure factors of both the systems. There is very good qualitative agreement between the calculated distribution functions and the results from computer simulations. Distinctive shoulders found in the simulation results for the first peaks of the C-N and CH3-CH3 distribution functions are enhanced in the calculations using the integral equations.
Volume 106 Issue 2 April 1994 pp 467-477
Molecular-dynamics simulations of a model dipolar system containing two ions have been carried out to study the effect of temperature on the time-dependent friction (ζ(
Volume 124 Issue 1 January 2012 pp 327-332
Constrained molecular dynamics is used to calculate the potentials of mean force for the
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