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学科主题: 物理化学
题名: Quantum Reaction Dynamics: from triatomic to polyatomic system
作者: Zhang DH(张东辉)
会议名称: China-Israel Workshop on: Dynamics and Control of Quntum Systems
会议日期: 2010-3-23
出版日期: 2010-03-23
会议地点: 以色列
其他题名: 量子反应动力学:从三原子体系到多原子体系
通讯作者: 张东辉
部门归属: 十一室
主办者: 以色列科学基金会
摘要: Here is some of our recent work on accurate quantum reactive attering studies of chemical involving three, four, and six toms. For tratomic reaction, I will show state-to-stae ifferential 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/321008/114038
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 Reaction Dynamics: from triatomic to polyatomic system[C]. 见:China-Israel Workshop on: Dynamics and Control of Quntum Systems. 以色列. 2010-3-23.
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