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题名: Numerical study of vibrational energy relaxation of O-H bending in liquid H2O
作者: Tian, Guo-cai
关键词: vibrational energy relaxation ;  O-H bending ;  liquid water ;  Landau-Teller theory ;  molecular dynamics simulation
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2007-10-01
DOI: 10.1088/1674-0068/20/05/541-546
卷: 20, 期:5, 页:541-546
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The relaxation of O-H bending of water molecule H2O in the liquid phase was studied with the molecular dynamics simulation approach. Both rigid and flexible solvents were used to identify the different channels for the vibrational energy relaxation. It was observed that the relaxation time for the O-H bend overtone is 174 fs in the rigid solvent while it is 115 fs in the flexible solvent. The main pathway of the O-H bend overtone is transition to the bend fundamental. The relaxation time of the O-H bend fundamental was calculated as 204 fs which is comparable to the experimental value 170 fs.
关键词[WOS]: MOLECULAR-DYNAMICS SIMULATIONS ;  WATER ;  SPECTROSCOPY ;  HOD ;  STRETCH ;  D2O ;  REDISTRIBUTION ;  MOTIONS ;  SYSTEMS ;  PHASE
语种: 英语
WOS记录号: WOS:000251344900006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140540
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.Kunming Univ Sci & Technol, Fac Mat & Met Engn, Kunming 650093, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100080, Peoples R China

Recommended Citation:
Tian, Guo-cai. Numerical study of vibrational energy relaxation of O-H bending in liquid H2O[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2007,20(5):541-546.
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