引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 100次   下载 85 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Differential Cross Sections for the H+D2O→HD+OD Reaction: a Full Dimensional State-to-State Quantum Dynamics Study
Zhi-qiang Zhao,Shu Liu,Dong H. Zhang
Author NameAffiliationE-mail
Zhi-qiang Zhao State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;University of Chinese Academy of Sciences, Beijing 100049, China  
Shu Liu State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China liushu1985@dicp.ac.cn 
Dong H. Zhang State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China zhangdh@dicp.ac.cn 
Abstract:
The time-dependent wave-packet method was employed to calculate the first full-dimensional state-to-state differential cross sections (DCS) for the title reaction with D2O in the ground and the first symmetric (100) and asymmetric stretching (001) excited states. The calculated DCSs for these three initial states are strongly backward peaked at low collision energies. With the increase of collision energy, these DCSs become increasingly broader with the peak position shifting gradually to a smaller angle, consistent with the fact that the title reaction is a direct reaction via an abstraction mechanism. It is found that the (100) and (001) states not only have roughly the same integral cross sections, but also have essentially identical DCS, which are very close to that for the ground state at the same total energy of reaction. The reaction produces a small fraction of OD in the v=1 state, with the population close to the relative reactivity between the ground and vibrationally excited states, therefore confirming the experimental result of Zare et al. and the local mode picture[J. Phys. Chem. 97, 2204 (1993)]. Unexpectedly, the stretching excitation reduces the rotation excitation of product HD at the same total energy.
Key words:  State-to-state  Differential cross section  Time-dependent wave-packet method
FundProject:This work was supported by the National Natural Science Foundation of China (No.21403223,No.21433009,and No.91221301),the Ministry of Science and Technology of China (No.2013CB834601),and the Chinese Academy of Sciences.
H+D2O→HD+OD反应的微分截面:一种全维态-态量子动力学计算
赵志强,刘舒,张东辉
摘要:
关键词:  
DOI:10.1063/1674-0068/30/cjcp1608163
分类号: