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Numerical Study of Vibrational Energy Relaxation of O-H Bending inLiquid H2O
Guo-cai Tian*
Author NameAffiliationE-mail
Guo-cai Tian* State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China; Faculty of Materials and Metallurgical Engineering, Kunming University of Science and Technology, Kunming 650093, China tiangc@iccas.ac.cn 
Abstract:
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 fexible solvents were used to identify the di?erent 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 fexible 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.
Key words:  Vibrational energy relaxation, O-H bending, Liquid water, Landau-Teller theory, Molecular dynamics simulation
FundProject:the National Natural Science Foundation of China (No.20225310 and No.20533060) and the Chinese Academy of Sciences
液体水中O-H 弯曲振动能量弛豫的数值
田国才*
摘要:
应用分子动力学模拟方法研究了液相水中水分子O-H弯曲振动能量弛豫的机理. 采用刚性和柔性溶剂模型来探讨振动能量弛豫的不同通道. 研究发现,刚性溶剂中O?H弯曲振动泛频的弛豫时间为174 fs而柔性溶剂中为115 fs. O-H 弯曲振动泛频振动能量弛豫的主要途径是跃迁O?H 弯曲振动基频. O-H弯曲振动基频的弛豫时间为204 fs,与实验值170 fs符合得较好.
关键词:  振动能量弛豫,O-H弯曲振动,液体水,Landau-Teller 理论,分子动力学模拟
DOI:10.1088/1674-0068/20/05/541-546
分类号: