Numerical study of vibrational energy relaxation of O-H bending in liquid H2O
文献类型：期刊论文
| 作者 | Tian, Guo-cai |
| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2007-10-01 |
| 卷号 | 20期号:5页码:541-546 |
| 关键词 | Vibrational Energy Relaxation O-h Bending Liquid Water Landau-teller Theory Molecular Dynamics Simulation |
| ISSN号 | 1003-7713 |
| DOI | 10.1088/1674-0068/20/05/541-546 |
| 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 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/61271]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Tian, Guo-cai |
| 作者单位 | 1.Chinese Acad Sci, Grad Sch, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China 3.Kunming Univ Sci & Technol, Fac Mat & Met Engn, Kunming 650093, Peoples R China |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：化学研究所
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