Vibrational couplings and energy transfer pathways of water’s bending mode

Chun-Chieh Yu, Kuo-Yang Chiang, Masanari Okuno (), Takakazu Seki, Tatsuhiko Ohto, Xiaoqing Yu, Vitaly Korepanov, Hiro-o Hamaguchi, Mischa Bonn, Johannes Hunger () and Yuki Nagata ()
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Chun-Chieh Yu: Max Planck Institute for Polymer Research
Kuo-Yang Chiang: Max Planck Institute for Polymer Research
Masanari Okuno: Graduate School of Arts and Sciences, The University of Tokyo
Takakazu Seki: Max Planck Institute for Polymer Research
Tatsuhiko Ohto: Osaka University
Xiaoqing Yu: Max Planck Institute for Polymer Research
Vitaly Korepanov: National Chiao Tung University
Hiro-o Hamaguchi: National Chiao Tung University
Mischa Bonn: Max Planck Institute for Polymer Research
Johannes Hunger: Max Planck Institute for Polymer Research
Yuki Nagata: Max Planck Institute for Polymer Research

Nature Communications, 2020, vol. 11, issue 1, 1-8

Abstract: Abstract Coupling between vibrational modes is essential for energy transfer and dissipation in condensed matter. For water, different O-H stretch modes are known to be very strongly coupled both within and between water molecules, leading to ultrafast dissipation and delocalization of vibrational energy. In contrast, the information on the vibrational coupling of the H-O-H bending mode of water is lacking, even though the bending mode is an essential intermediate for the energy relaxation pathway from the stretch mode to the heat bath. By combining static and femtosecond infrared, Raman, and hyper-Raman spectroscopies for isotopically diluted water with ab initio molecular dynamics simulations, we find the vibrational coupling of the bending mode differs significantly from the stretch mode: the intramode intermolecular coupling of the bending mode is very weak, in stark contrast to the stretch mode. Our results elucidate the vibrational energy transfer pathways of water. Specifically, the librational motion is essential for the vibrational energy relaxation and orientational dynamics of H-O-H bending mode.

Date: 2020
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DOI: 10.1038/s41467-020-19759-w

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