Spectral diffusion in a fluctuating charge model of water

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

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91 Scopus citations


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 2O 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.

Original languageEnglish (US)
Pages (from-to)8897-8900
Number of pages4
JournalJournal of Chemical Physics
Issue number18
StatePublished - Nov 8 2004

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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