Subject Area物理化学
The effect of the electronically nonadiabatic processes in chemical reactions
Han KL(韩克利)
Conference NameIXth Workshop on Quantum Reactive Scattering
Conference Date2007-7-18
Conference Place英国
Alternative Title电子非绝热过程在化学反应中的影响
Funding Organization英国剑桥大学
AbstractHere 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.
Document Type会议论文
Corresponding AuthorHan KL(韩克利)
Recommended Citation
GB/T 7714
Han KL. The effect of the electronically nonadiabatic processes in chemical reactions[C],2007:B4/2.
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