Spectral diffusion in a fluctuating charge model of water.

Spectral diffusion in a fluctuating charge model of water. Research Abstract Details 

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Spectral diffusion in a fluctuating charge model of water. Abstract Text:

S A Corcelli,C P Lawrence,J B Asbury,T Steinel,M D Fayer,J L Skinner,

We apply the combined electronic structure/molecular dynamics approach of Corcelli, Lawrence, and Skinner [J. Chem. Phys. 120, 8107 (2004)] to the fluctuating charge (SPC-FQ) model of liquid water developed by Rick, Stuart, and Berne [J. Chem. Phys. 101, 6141 (1994)]. For HOD in H(2)O 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 liquid, is about 1.5 ps. This result is significantly longer than the 0.9 ps decay previously calculated for the nonpolarizable SPC/E water model. Our results for the SPC-FQ model are in better agreement with recent vibrational echo experiments.

Spectral diffusion in a fluctuating charge model of water. Publishing Authors By Initials

SA Corcelli,CP Lawrence,JB Asbury,T Steinel,MD Fayer,JL Skinner,

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Spectral diffusion in a fluctuating charge model of water. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: The Journal of chemical physics

VOLUME: 121

Page Numbers: 8897-900

Journal Abbreviation:

ISSN: 0021-9606

DAY: 8

MONTH: Nov

YEAR: 2004

Spectral diffusion in a fluctuating charge model of water. Information

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LANGUAGE: eng

NlmUniqueID: 375360

Spectral diffusion in a fluctuating charge model of water. Keywords Mesh Terms:

KEYWORDS: Water

MESH TERMS: chemistry

Chemical & Substance for Abstract: Spectral diffusion in a fluctuating charge model of water. Information

Substance Name: Deuterium Oxide

Registry Number: 7789-20-0

Grant and Affiliation Information for Spectral diffusion in a fluctuating charge model of water.

AFFILIATION: Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706, USA.

Country: United States

AGENCY: United States NIGMS

GRANT: R01 GM061137-05

ACRONYM: GM

MEDLINETA: J Chem Phys

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