中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 会议论文
学科主题: 物理化学
题名: Nonadiabatic quantum dynamics
作者: Han KL(韩克利)
会议名称: The 69th Okazaki Conference on “New Frontier in Quantum Chemical Dynamics”
会议日期: 2010-2-21
出版日期: 2010-02-21
会议地点: 日本
其他题名: 非绝热量子动力学
通讯作者: 韩克利
部门归属: 十一室
主办者: National Institute for Natural Sciences, Japan
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.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/114042
Appears in Collections:中国科学院大连化学物理研究所_会议论文

Files in This Item:

There are no files associated with this item.


Recommended Citation:
Han KL. Nonadiabatic quantum dynamics[C]. 见:The 69th Okazaki Conference on “New Frontier in Quantum Chemical Dynamics”. 日本. 2010-2-21.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [韩克利]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [韩克利]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace