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Numerical study of vibrational energy relaxation of O-H bending in liquid H2O
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
2007-10-01
DOI10.1088/1674-0068/20/05/541-546
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
关键词[WOS]MOLECULAR-DYNAMICS SIMULATIONS ; WATER ; SPECTROSCOPY ; HOD ; STRETCH ; D2O ; REDISTRIBUTION ; MOTIONS ; SYSTEMS ; PHASE
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.
语种英语
WOS记录号WOS:000251344900006
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被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140540
专题中国科学院大连化学物理研究所
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
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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.
APA Tian, Guo-cai.(2007).Numerical study of vibrational energy relaxation of O-H bending in liquid H2O.CHINESE JOURNAL OF CHEMICAL PHYSICS,20(5),541-546.
MLA Tian, Guo-cai."Numerical study of vibrational energy relaxation of O-H bending in liquid H2O".CHINESE JOURNAL OF CHEMICAL PHYSICS 20.5(2007):541-546.
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