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Intramolecular vibrational redistribution and energy relaxation in solution: A molecular dynamics approach

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Kaeb,  G.
Department of Spectroscopy and Photochemical Kinetics, MPI for biophysical chemistry, Max Planck Society;

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Schroeder,  C.
Department of Spectroscopy and Photochemical Kinetics, MPI for biophysical chemistry, Max Planck Society;

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Schwarzer,  D.
Research Group of Reaction Dynamics, MPI for biophysical chemistry, Max Planck Society;

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Kaeb, G., Schroeder, C., & Schwarzer, D. (2002). Intramolecular vibrational redistribution and energy relaxation in solution: A molecular dynamics approach. Physical Chemistry Chemical Physics, 4(2), 271-278. Retrieved from http://pubs.rsc.org/en/Content/ArticlePDF/2002/CP/B107256K/2002-01-07.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0012-F4AA-C
Abstract
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.