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Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum

J. Chem. Phys. 131, 164509 (2009); doi:10.1063/1.3254372

Published 28 October 2009

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Jian Liu,1 William H. Miller,1 Francesco Paesani,2 Wei Zhang,3 and David A. Case3
1Department of Chemistry and K. S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720-1460, USA and Chemical Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720-1460, USA
2Department of Chemistry and Center of Biophysical Modeling and Simulation, University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 84112, USA
3Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers University, 610 Taylor Road, Piscataway, New Jersey 08854-8087, USA
The important role of liquid water in many areas of science from chemistry, physics, biology, geology to climate research, etc., has motivated numerous theoretical studies of its structure and dynamics. The significance of quantum effects on the properties of water, however, has not yet been fully resolved. In this paper we focus on quantum dynamical effects in liquid water based on the linearized semiclassical initial value representation (LSC-IVR) with a quantum version of the simple point charge/flexible (q-SPC/fw) model [Paesani et al., J. Chem. Phys. 125, 184507 (2006)] for the potential energy function. The infrared (IR) absorption spectrum and the translational diffusion constants have been obtained from the corresponding thermal correlation functions, and the effects of intermolecular and intramolecular correlations have been studied. The LSC-IVR simulation results are compared with those predicted by the centroid molecular dynamics (CMD) approach. Although the LSC-IVR and CMD results agree well for the broadband for hindered motions in liquid water, the intramolecular bending and O–H stretching peaks predicted by the LSC-IVR are blueshifted from those given by CMD; reasons for this are discussed. We also suggest that the broadband in the IR spectrum corresponding to restricted translation and libration gives more information than the diffusion constant on the nature of quantum effects on translational and rotational motions and should thus receive more attention in this regard. ©2009 American Institute of Physics
History: Received 2 September 2009; accepted 5 October 2009; published 28 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164509/1
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KEYWORDS and PACS

Keywords
PACS
  • 66.10.C-
    Diffusion and thermal diffusion in liquids
  • 61.20.Ja
    Computer simulation of liquid structure
  • 61.25.Em
    Structure of molecular liquids
  • YEAR: 2009

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