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Presentation
Theoretical Studies of Dielectric Solvation Dynamics
AIP Conference Proceedings
  • Xueyu Song, Iowa State University
Document Type
Conference Proceeding
Disciplines
Conference
Simulation and Theory of Electrostatic Interactions in Solution
Publication Version
Published Version
Publication Date
1-1-1999
DOI
10.1063/1.1301540
Conference Title
mulation and Theory of Electrostatic Interactions in Solution,
Conference Date
June 23-25, 1999
Geolocation
(35.6869752, -105.93779899999998)
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
Citation Information
Xueyu Song. "Theoretical Studies of Dielectric Solvation Dynamics" Santa Fe, New MexicoAIP Conference Proceedings Vol. 492 (1999) p. 417 - 428
Available at: http://works.bepress.com/xueyu-song/10/