Ultrafast dynamics of liquid water: Frequency fluctuations of the OH stretch and the HOH bend

Journal Article · Sun Jul 28 00:00:00 EDT 2013 · Journal of Chemical Physics, 139(4):Article No. 044503

DOI:https://doi.org/10.1063/1.4813071· OSTI ID:1090168

Imoto, Sho; Xantheas, Sotiris S.; Saito, Shinji

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 (IR) 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.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1090168
• Report Number(s): PNNL-SA-95706; KC0301020
• Journal Information: Journal of Chemical Physics, 139(4):Article No. 044503, Journal Name: Journal of Chemical Physics, 139(4):Article No. 044503
• Country of Publication: United States
• Language: English