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题名: Theoretical study of vibrational energy transfer of free OH groups at the water-air interface
作者: Zheng, Renhui1; Wei, Wenmei2; Sun, Yuanyuan1; Song, Kai1; Shi, Qiang1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2016-04-14
卷: 144, 期:14
收录类别: SCI
英文摘要: Recent experimental studies have shown that the vibrational dynamics of free OH groups at the water-air interface is significantly different from that in bulk water. In this work, by performing molecular dynamics simulations and mixed quantum/classical calculations, we investigate different vibrational energy transfer pathways of free OH groups at the water-air interface. The calculated intramolecular vibrational energy transfer rate constant and the free OH bond reorientation time scale agree well with the experiment. It is also found that, due to the small intermolecular vibrational couplings, the intermolecular vibrational energy transfer pathway that is very important in bulk water plays a much less significant role in the vibrational energy relaxation of the free OH groups at the water-air interface. (C) 2016 AIP Publishing LLC.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/36066
Appears in Collections:分子动态与稳态结构实验室_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Anhui Med Univ, Coll Basic Med, Dept Chem, Hefei 230032, Anhui, Peoples R China
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