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学科主题: 物理化学
题名: Quantum state-to-state reaction dynamics: From triatomic to tetra-atomic system
作者: Zhang DH(张东辉)
会议名称: 2010 International Chemical Congress of Pacific Basin Societies :Frontiers in state-to-state dynamics
会议日期: 2010-12-15
出版日期: 2010-12-15
会议地点: 美国
其他题名: 量子态-态反应动力学:从三原子到四原子体系
通讯作者: 张东辉
部门归属: 十一室
主办者: 美国化学会,加拿大化学会、日本化学会、新西兰化学会、澳大利亚皇家化学会,韩国化学会, 中国化学会
摘要: Here is 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/321008/114452
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 state-to-state reaction dynamics: From triatomic to tetra-atomic system[C]. 见:2010 International Chemical Congress of Pacific Basin Societies :Frontiers in state-to-state dynamics. 美国. 2010-12-15.
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