Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 10, Issue 17, Pages 5070-5075Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b02069
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Funding
- Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan [16H04095, 18H05265]
- Grants-in-Aid for Scientific Research [16H04095, 18H05265] Funding Source: KAKEN
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In the vibrational sum frequency generation (VSFG) spectrum of the air/water interface, there is an open question whether the imaginary spectrum of nonlinear susceptibility Im[chi((2))] has a positive band in the low-frequency tail of the OH stretching band. We previously elucidated by molecular dynamics (MD) analysis of the VSFG spectrum that the positive band could arise from particularly strong hydrogen-bonded water pairs at the water surface. This mechanism should be emphasized in OD stretching in comparison to OH, because OD forms stronger hydrogen bonds. Therefore, we calculated the Im[chi((2))] spectra of normal and deuterated water surfaces by MD simulation including the nuclear quantum effect and demonstrated that the low-frequency positive feature could arise in the tail of the OD stretching band. This positive feature is sensitive to the oxygen-oxygen distance of hydrogen-bonding pairs at the surface and hence the temperature and disappears with increasing temperature.
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