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

被引:30
作者
Käb, G [1 ]
Schröder, C [1 ]
Schwarzer, D [1 ]
机构
[1] Max Planck Inst Biophys Chem, D-37077 Gottingen, Germany
关键词
D O I
10.1039/b107256k
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:271 / 278
页数:8
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