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Seventh Mississippi State - UAB Conference on Differential Equations & Computational Simulations
November 1-3, 2007
Doubletree Hotel
Birmingham, AL, USA |
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Organizers
Mississippi State University & University of Alabama - Birmingham
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Semiclassical Calculation of Vibrational Energy Relaxation Rates in Polar Liquids.
by
Henry Boateng
University of Michigan
Coauthors: Eitan Geva (University of Michigan)
Robert Krasny (University of Michigan)
Abstract
Vibrational energy relaxation (VER) rates of solutes in condensed phase systems is
central to chemical reactions. For low frequency vibrational modes and/or high
temperature systems, [((h/2p)w)/(kB T)] << 1, the VER can be studied via classical
molecular dynamics. However, for high frequency and/or low temperature systems, with
[((h/2p)w)/(kB T)] >> 1, a quantum description is required. A full quantum simulation
is impossible for the size of systems of interest. As such, semiclassical methodology is
adopted. I will give an overview of part of efforts made in computing VER rates
semiclassically
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Date received: September 1, 2007
Copyright © 2007 by the author(s).
The author(s) of this document and the organizers of the conference
have granted their consent to include this abstract in
Atlas Conferences Inc.
Document # cauf-92.