Theoretical study of vibrational energy transfer of free OH groups at the water-air interface

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	Theoretical study of vibrational energy transfer of free OH groups at the water-air interface
	Zheng, Renhui 1; Wei, Wenmei 2; Sun, Yuanyuan 1; Song, Kai 1; Shi, Qiang 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2016-04-14
卷号	144 期号:14
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.
收录类别	SCI
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/36066]
专题	化学研究所_分子动态与稳态结构实验室
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
推荐引用方式 GB/T 7714	Zheng, Renhui,Wei, Wenmei,Sun, Yuanyuan,et al. Theoretical study of vibrational energy transfer of free OH groups at the water-air interface[J]. JOURNAL OF CHEMICAL PHYSICS,2016,144(14).
APA	Zheng, Renhui,Wei, Wenmei,Sun, Yuanyuan,Song, Kai,&Shi, Qiang.(2016).Theoretical study of vibrational energy transfer of free OH groups at the water-air interface.JOURNAL OF CHEMICAL PHYSICS,144(14).
MLA	Zheng, Renhui,et al."Theoretical study of vibrational energy transfer of free OH groups at the water-air interface".JOURNAL OF CHEMICAL PHYSICS 144.14(2016).