Delocalization and stretch-bend mixing of the HOH bend in liquid water

Carpenter, William B.; Fournier, Joseph A.; Biswas, Rajib; Voth, Gregory A.; Tokmakoff, Andrei

doi:10.1063/1.4987153

Delocalization and stretch-bend mixing of the HOH bend in liquid water

Journal Article · Thu Aug 24 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4987153· OSTI ID:1600623

^[1]; ^[2]; ^[3]; ^[2]; ^[2]

Univ. of Chicago, IL (United States); The University of Chicago
Univ. of Chicago, IL (United States)
Indian Inst. of Science, Bangalore (India)

Liquid water’s rich sub-picosecond vibrational dynamics arise from the interplay of different high- and low-frequency modes evolving in a strong yet fluctuating hydrogen bond network. Recent studies of the OH stretching excitations of H₂O indicate that they are delocalized over several molecules, raising questions about whether the bending vibrations are similarly delocalized. In this paper, we take advantage of an improved 50 fs time-resolution and broadband infrared (IR) spectroscopy to interrogate the 2D IR lineshape and spectral dynamics of the HOH bending vibration of liquid H2O. Indications of strong bend-stretch coupling are observed in early time 2D IR spectra through a broad excited state absorption that extends from 1500 cm^-1 to beyond 1900 cm^-1, which corresponds to transitions from the bend to the bend overtone and OH stretching band between 3150 and 3550 cm^-1. Pump-probe measurements reveal a fast 180 fs vibrational relaxation time, which results in a hot-ground state spectrum that is the same as observed for water IR excitation at any other frequency. The fastest dynamical time scale is 80 fs for the polarization anisotropy decay, providing evidence for the delocalized or excitonic character of the bend. Finally, normal mode analysis conducted on water clusters extracted from molecular dynamics simulations corroborate significant stretch-bend mixing and indicate delocalization of δ_HOH on 2-7 water molecules.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Chicago, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0014305

OSTI ID:: 1600623

Alternate ID(s):: OSTI ID: 1376763

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 8 Vol. 147; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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