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Document type:
Zeitschriftenaufsatz 
Author(s):
Corcelli, S. A.; Lawrence, C. P.; Asbury, J. B.; Steinel, T.; Fayer, M. D.; Skinner, J. L. 
Title:
Spectral diffusion in a fluctuating charge model of water 
Abstract:
We apply the combined electronic structure and mol. dynamics approach of Corcelli, Lawrence, and Skinner [J. Chem. Phys. 120, 8107 (2004)] to the fluctuating charge (SPC-FQ) model of liq. water developed by Rick, Stuart, and Berne [J. Chem. Phys. 101, 6141 (1994)]. For HOD in H2O the time scale for the long-time decay of the OD stretch frequency time-correlation function, which corresponds to the time scale for hydrogen-bond rearrangement in the liq., is about 1.5 ps. This result is significantl...    »
 
Keywords:
Diffusion Molecular vibration Time correlation function (spectral diffusion in fluctuating charge model of water) spectral diffusion fluctuating charge model water time correlation function 
Congress title:
CAN 142:80362 65-6 General Physical Chemistry Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, WI, USA. Journal 0021-9606 7732-18-5 (Water); 14940-63-7 (Water-d) Role: PEP (Physical, engineering or chemical process), PRP (Properties), PYP (Physical process), PROC (Process) (spectral diffusion in fluctuating charge model of water) 
Journal title:
J. Chem. Phys. 
Year:
2004 
Journal volume:
121 
Journal issue:
18 
Pages contribution:
8897-8900