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ID: 16937.0, MPI für biophysikalische Chemie / Spektroskopie und photochemische Kinetik (Prof. Jürgen Troe)
Intramolecular vibrational redistribution and energy relaxation in solution: A molecular dynamics approach
Authors:Kaeb, G.; Schroeder, C.; Schwarzer, D.
Language:English
Date of Publication (YYYY-MM-DD):2002
Title of Journal:Physical Chemistry Chemical Physics
Volume:4
Issue / Number:2
Start Page:271
End Page:278
Review Status:Peer-review
Audience:Not Specified
Abstract / Description:Recent IR-pump/UV-probe investigations on the intramolecular and intermolecular vibrational energy flow for CH2I2 dissolved in CDCl3 are complemented by classical molecular dynamics simulations. Direct nonequilibrium molecular dynamics simulation is able to reproduce significant features of the energy gain and loss in Franck-Condon-active CI2 stretch modes as observed via the UV-probe pulse. A key finding of our simulations is the fact that most of the excess energy deposited by the IR-pump pulse is dissipated into the solvent via the CH-mode of lowest frequency (CH2 rocking vibration) while the mode of lowest frequency (CI2 bending) is merely a spectator in the overall process of energy redistribution and relaxation.
Comment of the Author/Creator:Date: 2002
External Publication Status:published
Document Type:Article
Communicated by:N. N.
Affiliations:MPI für biophysikalische Chemie/Abt. Jürgen Troe / 010
MPI für biophysikalische Chemie/AG Dirk Schwarzer
Identifiers:URL:http://pubs.rsc.org/en/Content/ArticlePDF/2002/CP/...
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