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Issue 2, 2002
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Intramolecular vibrational redistribution and energy relaxation in solution: A molecular dynamics approach

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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.

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Publication details

The article was received on 14 Aug 2001, accepted on 30 Oct 2001 and first published on 07 Jan 2002


Article type: Paper
DOI: 10.1039/B107256K
Phys. Chem. Chem. Phys., 2002,4, 271-278

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

    G. Käb, C. Schröder and D. Schwarzer, Phys. Chem. Chem. Phys., 2002, 4, 271
    DOI: 10.1039/B107256K

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