Simulation and Theory of Electrostatic Interactions in Solution
Journal or Book Title
AIP Conference Proceedings
mulation and Theory of Electrostatic Interactions in Solution,
June 23-25, 1999
Santa Fe, New Mexico
Using a dynamical Gaussian model of solvation, we have developed a phenomenological theory of solvation dynamics. This theory is applied to compute the solvation dynamics correlation function for solutes in various solvents from timedependent Stokes shift experiments and to compute the peak shift as a function of population period from three-pulse photon-echo experiments. Employing a quantum chemical estimate of the solute's charge distribution, the Pdchards-Lee estimate of its van der Waals surface, and the measured frequency dependent dielectric constant of the pure solvent, we found the calculated results agree closely with those determined by experiments.
Copyright 1999 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
American Institute of Physics
Song, Xueyu, "Theoretical Studies of Dielectric Solvation Dynamics" (1999). Chemistry Conference Papers, Posters and Presentations. 10.