Molecular dynamics study on the vibrational energy relaxation of O-D stretch of HOD in liquid H2O

	Molecular dynamics study on the vibrational energy relaxation of O-D stretch of HOD in liquid H2O
	Tian, Guocai
刊名	chemical physics
	2006-09-29
卷号	328 期号:1-3 页码:216-220
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
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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	hydrogen-bonds ; water ; spectroscopy ; d2o ; simulations ; motions ; systems
收录类别	SCI
语种	英语
WOS记录号	WOS:000241179500027
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/140239]
专题	大连化学物理研究所_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.Chinese Acad Sci, Grad Sch, Beijing, Peoples R China
推荐引用方式 GB/T 7714	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.
APA	Tian, Guocai.(2006).Molecular dynamics study on the vibrational energy relaxation of O-D stretch of HOD in liquid H2O.chemical physics,328(1-3),216-220.
MLA	Tian, Guocai."Molecular dynamics study on the vibrational energy relaxation of O-D stretch of HOD in liquid H2O".chemical physics 328.1-3(2006):216-220.