Molecular dynamics study on the vibrational energy relaxation of O-D stretch of HOD in liquid H2O
文献类型：期刊论文
| 作者 | Tian, Guocai |
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 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 |
| ISSN号 | 0301-0104 |
| DOI | 10.1016/j.chemphys.2006.06.029 |
| 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 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/59505]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Tian, Guocai |
| 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. |
入库方式： OAI收割
来源：化学研究所
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