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Molecular dynamics study on the vibrational energy relaxation of O-D stretch of HOD in liquid H2O
Tian, Guocai
KeywordVibrational Energy Relaxation Fermi's Golden Rule Time Correlation Function Relaxation Mechanism Quantum Correction O-d Stretch Fundamental Molecular Dynamics Simulation Hod Liquid H2o
Source PublicationCHEMICAL PHYSICS
2006-09-29
DOI10.1016/j.chemphys.2006.06.029
Volume328Issue:1-3Pages:216-220
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordHYDROGEN-BONDS ; WATER ; SPECTROSCOPY ; D2O ; SIMULATIONS ; MOTIONS ; SYSTEMS
AbstractVibrational 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.
Language英语
WOS IDWOS:000241179500027
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140239
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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