Quantum Dynamics Studies of Chemical Reactions

来源 :2012年理论与高性能计算化学国际会议(ICT-HPCC12) | 被引量 : 0次 | 上传用户：wangye31415926

【摘要】

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【作者】

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Dong Hui Zhang

【机构】

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State Key Laboratory of Molecular Reaction Dynamics enter for Theoretical and Computational Chemistr

【出处】

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2012年理论与高性能计算化学国际会议(ICT-HPCC12)

【发表日期】

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2012年7期

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In this talk,I will present some of our recent work on accurate quantum reactive scattering studies of chemical reactions involving four,and six atoms.For four-atom reactions,I will show the full dimensional differential cross sections for the HD/D2+OH reactions and for the exchange H + H2O reaction.Because it is necessary to treat both OH bonds in H2O as reactive bonds in the exchange reaction,it is much more expensive computationally to study the exchange reactions.For six-atom reactions,I will present some quantum dynamics results for the H/F/Cl+CHD3 reactions on accurate potential energy surfaces.

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