Numerical study of vibrational energy relaxation of O-H bending in liquid H2O

被引：6
|
作者：
Tian, Guo-cai [1 ]
机构：
[1] Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
[2] Kunming Univ Sci & Technol, Fac Mat & Met Engn, Kunming 650093, Peoples R China
[3] Chinese Acad Sci, Grad Sch, Beijing 100080, Peoples R China
来源：
CHINESE JOURNAL OF CHEMICAL PHYSICS | 2007年 / 20卷 / 05期
关键词：
vibrational energy relaxation; O-H bending; liquid water; Landau-Teller theory; molecular dynamics simulation;
D O I：
10.1088/1674-0068/20/05/541-546
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
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.
引用
收藏
页码：541 / 546
页数：6
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