DICP OpenIR
学科主题物理化学
Quantum Dynamics Studies of Chemical Reactions: From Triatomic to Polyatomic Systems
Zhang DH(张东辉); Dong Hui Zhang
会议名称4th Asian Pacific Conference of Theoretical and Computational Chemistry
会议日期2009-12-21
2009-12-21
会议地点马来西亚
页码IL05/2
部门归属十一室
主办者Universiti Kebangsaan Malaysia
英文摘要In this talk, I will present some of our recent work on accurate quantum reactive scattering studies of chemical involving three, four, and six atoms. For tratomic reaction, I will show state-to-stae differential cross sections for the H + O2 and O + O2 reactions. These two reactions involve more than one heavy atoms and proceed through deep wells. The very recent development of the reactant-coordinate-based wave packet mehtod made it possible for the first time to calculate differential cross sections for the reactions. For four-atom reactions, I will show the fully converged integral cross sections for the exchange reactions in the H + D2O and isotopically substituted systems. Because it is necessary to trate both OD bonds in D2O as reactive bonds, it is much more expensive computationally to study these exchange reactions accurately. For six-atom reactions, I will present some recent quantum dynamics results for the H + CD4 and isotopically substituted reactions on a potential energy surface which was just constructed by using modified Shepard interpoliation method.
语种中文
文献类型会议论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/113976
专题中国科学院大连化学物理研究所
通讯作者Dong Hui Zhang
推荐引用方式
GB/T 7714
Zhang DH,Dong Hui Zhang. Quantum Dynamics Studies of Chemical Reactions: From Triatomic to Polyatomic Systems[C],2009:IL05/2.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[张东辉]的文章
[Dong Hui Zhang]的文章
百度学术
百度学术中相似的文章
[张东辉]的文章
[Dong Hui Zhang]的文章
必应学术
必应学术中相似的文章
[张东辉]的文章
[Dong Hui Zhang]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。