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学科主题: 物理化学
题名: The effect of the electronically nonadiabatic processes in chemical reactions
作者: Han KL(韩克利)
会议名称: IXth Workshop on Quantum Reactive Scattering
会议日期: 2007-7-18
出版日期: 2007-07-18
会议地点: 英国
其他题名: 电子非绝热过程在化学反应中的影响
通讯作者: 韩克利
部门归属: 十一室
主办者: 英国剑桥大学
摘要: Here we present our recent studies on the effect of nonadiabaticity on the triatomic chemical reactions by using time-dependent wavepacket method, which include the nonadiabatic dynamics calculations on the H+D2, F+D2, O(3P, 1D)+H2, S(3P, 1D)+HD, D++H2, and H++D2 reactions[1,2]. The calculated results have been compared with experimental and other theoretical ones. In some reactions, the significant nonadiabatic effect has been found. We also present a thorough historical overview of the theoretically nonadiabatic dynamical investigations particularly on triatomic systems. As a result, a careful examination of such effects on the dynamical treatment is of great significance, both to our understanding of the reaction dynamics and to the improvement of the computational efficiency. [1] T. X. Xie, Y. Zhang, M. Y. Zhao, and K. L. Han, Phys. Chem. Chem. Phys. 2003, 5, 2034. [2] T. S. Chu, Y. Zhang, and K. L. Han, Inter. Rev. Phys. Chem., 2006, 25, 201.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/112520
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Han KL. The effect of the electronically nonadiabatic processes in chemical reactions[C]. 见:IXth Workshop on Quantum Reactive Scattering. 英国. 2007-7-18.
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