Campus Units

Chemistry

Document Type

Conference Proceeding

Conference

Simulation and Theory of Electrostatic Interactions in Solution

Publication Version

Published Version

Publication Date

1999

Journal or Book Title

AIP Conference Proceedings

Volume

492

First Page

417

Last Page

428

DOI

10.1063/1.1301540

Conference Title

mulation and Theory of Electrostatic Interactions in Solution,

Conference Date

June 23-25, 1999

City

Santa Fe, New Mexico

Abstract

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.

Comments

The following article appeared in AIP Conference Proceedings 492 (1999): 417, and may be found at doi:10.1063/1.1301540.

Rights

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.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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