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Molecular dynamics study on the vibrational energy relaxation of O-D stretch of HOD in liquid H2O
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
2006-09-29
DOI10.1016/j.chemphys.2006.06.029
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
关键词[WOS]HYDROGEN-BONDS ; WATER ; SPECTROSCOPY ; D2O ; SIMULATIONS ; MOTIONS ; SYSTEMS
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.
语种英语
WOS记录号WOS:000241179500027
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被引频次:7[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/321008/140239
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.Chinese Acad Sci, Grad Sch, Beijing, Peoples R China
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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.
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