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Ultrafast energy relaxation and anisotropy decay of the librational motion in liquid water: A molecular dynamics study

J. Chem. Phys. 131, 164511 (2009); doi:10.1063/1.3254518

Published 29 October 2009

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Takuma Yagasaki,1 Junichi Ono,2 and Shinji Saito1,3
1Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki, Aichi 444-8585, Japan
2Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan
3The Graduate University for Advanced Studies, Myodaiji, Okazaki, Aichi 444-8585, Japan
We theoretically investigate intermolecular motions in liquid water in terms of third-order infrared (IR) spectroscopy. We calculate two-dimensional (2D) IR spectra, pump-probe signals, and three-pulse stimulated photon echo signals from the combination of equilibrium and nonequilibrium molecular dynamics simulations. The 2D IR spectra and the three-pulse photon echo peak shift exhibit that the frequency correlation of the librational motion decays with a time scale of 100 fs. The two-color 2D IR spectra and the pump-probe signals reveal that the energy transfer from the librational motion at 700  cm−1 to the low frequency motion below 300  cm−1 occurs with a time scale of 60 fs and the subsequent relaxation to the hot ground state takes place on a 500 fs time scale. The time scale of the anisotropy decay of the librational motion is found to be ~115  fs. The energy dissipation processes are investigated in detail by using the nonequilibrium molecular dynamics simulation, in which an electric field pulse is applied. We show that the fast energy transfer from the librational motion to the low frequency motion is mainly due to the librational-librational energy transfer. We also show that the fast anisotropy decay mainly arises from the rapid intermolecular energy transfer. ©2009 American Institute of Physics
History: Received 25 May 2009; accepted 6 October 2009; published 29 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164511/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Computer simulation of liquid structure
  • 78.47.jf
    Photon echoes in condensed matter
  • 61.25.Em
    Structure of molecular liquids
  • YEAR: 2009

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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