期刊
JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4813071
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资金
- MEXT [23655020, 22350013, 25288011]
- Computational Material Science Initiative (CMSI)
- U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences
- Grants-in-Aid for Scientific Research [25288011, 22350013, 23655020] Funding Source: KAKEN
Frequency fluctuations of the OH stretch and the HOH bend in liquid water are reported from the third-order response function evaluated using the TTM3-F potential for water. The simulated two-dimensional infrared spectra of the OH stretch are similar to previously reported theoretical results. The present study suggests that the frequency fluctuation of the HOH bend is faster than that of the OH stretch. The ultrafast loss of the frequency correlation of the HOH bend is due to the strong couplings with the OH stretch as well as the intermolecular hydrogen bond bend. (C) 2013 AIP Publishing LLC.
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