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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Persistent URL dx.doi.org/10.1021/jz100734w
Journal J. Phys. Chem. Lett.
Citation
Paesani, F, Yoo, S, Bakker, H.J, & Xantheas, S.S. (2010). Nuclear quantum effects in the reorientation of water. J. Phys. Chem. Lett., 1(15), 2316–2321. doi:10.1021/jz100734w