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	Nonadiabatic quantum dynamics; 非绝热量子动力学
	Han KL(韩克利)
	2010-02-21
会议名称	the 69th okazaki conference on “new frontier in quantum chemical dynamics”
会议日期	2010-2-21
会议地点	日本
其他题名	非绝热量子动力学
页码	18/1
通讯作者	韩克利
中文摘要	a theoretical investigation on the nonadiabatic processes of the full three-dimensional d+ +h2 and h+ +d2 reaction ystems has been performed by using trajectory surface hopping (tsh) method based on the zhu-nakamura theory (zn). this zn-tsh method refers to not only classically allowed hops but also classically forbidden hops. the potential energy surface onstructed by kamisaka et al. is employed in the calculation. a new iterative method is proposed to yield the 2d seam urface from the topography of the adiabatic potential surfaces, in which the inconvenience of directly solving the first-order partial differential equation is avoided. the cross sections of these two systems are calculated for three competing channels of the reactive charge transfer, the nonreactive charge transfer, and the reactive noncharge transfer, for ground initial vibrational state of h2 or d2. and this study also provides reaction probabilities of these three processes for the total angular momentum j=o and ground initial vibrational state of h2 or d2. the calculated results from zn-tsh method are in good agreement with the exact quantum calculations and the experimental measurements.
会议主办者	national institute for natural sciences, japan
学科主题	物理化学
语种	中文
内容类型	会议论文
源URL	[http://159.226.238.44/handle/321008/114042]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
推荐引用方式 GB/T 7714	Han KL. Nonadiabatic quantum dynamics, 非绝热量子动力学[C]. 见:the 69th okazaki conference on “new frontier in quantum chemical dynamics”. 日本. 2010-2-21.

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