Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 1, Issue 15, Pages 2316-2321Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz100734w
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- Division of Chemical Sciences Biosciences and Geosciences, U.S. Department of Energy
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The molecular reorientation associated with the dynamics of the hydrogen-bond network in liquid water is investigated using quantum molecular dynamics simulations performed with the ab-initio-based TTM3-F interaction potential. The reorientation dynamics calculated at different temperatures are found to be in excellent agreement with the corresponding experimental results obtained from polarization-resolved, femtosecond mid-infrared, pump-probe spectroscopic measurements. A comparison with analogous results obtained from classical molecular dynamics simulations with the same interaction potential clearly indicates that the explicit inclusion of nuclear quantum effects is critical for reproducing the measured time dependence of the anisotropic signal.
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