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学科主题: 物理化学
题名: Quantum Dynamics Studies of Chemical Reactions: From Triatomic to Polyatomic Systems
作者: Zhang DH(张东辉)
会议名称: 4th Asian Pacific Conference of Theoretical and Computational Chemistry
会议日期: 2009-12-21
出版日期: 2009-12-21
会议地点: 马来西亚
通讯作者: Dong Hui Zhang
部门归属: 十一室
主办者: Universiti Kebangsaan Malaysia
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
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/113976
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:
Zhang DH. Quantum Dynamics Studies of Chemical Reactions: From Triatomic to Polyatomic Systems[C]. 见:4th Asian Pacific Conference of Theoretical and Computational Chemistry. 马来西亚. 2009-12-21.
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