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题名: Molecular dynamics study on the vibrational energy relaxation of O-D stretch of HOD in liquid H2O
作者: Tian, Guocai
关键词: vibrational energy relaxation ;  Fermi's golden rule ;  time correlation function ;  relaxation mechanism ;  quantum correction ;  O-D stretch fundamental ;  molecular dynamics simulation ;  HOD ;  liquid H2O
刊名: CHEMICAL PHYSICS
发表日期: 2006-09-29
DOI: 10.1016/j.chemphys.2006.06.029
卷: 328, 期:1-3, 页:216-220
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Vibrational energy relaxation of O-D stretch of HOD in liquid H2O at 300 K is studied with molecular dynamics simulation based on the Fermi's golden rule. The Fourier transform of the force force time correlation function along the O-D stretch obtained from the simulation is used to calculate the relaxation time. Both rigid and flexible solvents are applied to reveal the relaxation mechanism. We find that the relaxation time of O-D stretch fundamental is 19.05 ps for the rigid solvent and 5.04 ps for the flexible solvent which is comparable to the experimental value 1.45 ps. The main pathway of O-D stretch fundamental is transition to the bend fundamental for the rigid solvent and direct relaxation to the ground state when solvent vibrations are included. (c) 2006 Elsevier B.V. All rights reserved.
关键词[WOS]: HYDROGEN-BONDS ;  WATER ;  SPECTROSCOPY ;  D2O ;  SIMULATIONS ;  MOTIONS ;  SYSTEMS
语种: 英语
WOS记录号: WOS:000241179500027
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140239
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing, Peoples R China

Recommended Citation:
Tian, Guocai. Molecular dynamics study on the vibrational energy relaxation of O-D stretch of HOD in liquid H2O[J]. CHEMICAL PHYSICS,2006,328(1-3):216-220.
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