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学科主题物理化学
Quantum Dynamics Studies of Chemical Reaction: from tratomic to polyatomic systems
Zhang DH(张东辉)
会议名称The 6th Joint Meeting of Chinese Physisists Worldwide
会议日期2009-8-3
2009-08-03
会议地点中国
页码115/1
部门归属十一室
主办者兰州大学
英文摘要In this talk, I will present some of our recent work on accurate quantum reative scattering studies of chemical reactions involving three, four, and six atoms. For triaomic reaction, I will show state-to-state differential cross sections for the H+O2 and O+O2 reactions. The very recent development of the reactant-coordinate-based wave packet method 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 treat 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 our eight dimensional quantum dynamics results for the H+CD4 reaction. Since it is impossible to carry out quantum studies in full twelve dimensions, we restrict the non-reacting CD3 group under a C3V symmetry.
语种中文
文献类型会议论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/113982
专题中国科学院大连化学物理研究所
通讯作者Zhang DH(张东辉)
推荐引用方式
GB/T 7714
Zhang DH. Quantum Dynamics Studies of Chemical Reaction: from tratomic to polyatomic systems[C],2009:115/1.
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