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学科主题: 物理化学
题名: Quantum dynamics study of the reactions of F with H2 and its isotopomers
作者: Zhang DH(张东辉)
会议名称: XXII International Symposium on Molecular Beams
会议日期: 2007-5-27
出版日期: 2007-05-27
会议地点: 德国
其他题名: F与H2及同位素反应的量子动力学研究
通讯作者: Dong Hui Zhang
部门归属: 十一室
主办者: 德国Freiburg大学
摘要: Quantum dynamics study of the F+H2(j=0.1)reaction on the Xu-Xie-Zhang(XXZ)potential energy surface produced differential cross sections in good agreement with experimental measurements from Xueming Yang''s lab in low collision energies. However, for the F+HD reaction the XXZ PES failed to give the correct position for the step in the reactive excition function due to dynamical resonance which was first observed by Kopin Liu''s group, and confirmed by Xueming Yang''s group recently. Detailed comparisons between the theoretical results on XXZ PES and experimantal results from Xueming Yang''s lab reveal that the XXZ PES overestimated the energy of the first resonance state in the F+HD reaction by 70cm-1, which is substantially larger than the discrepancy of a few cm-1 for the F+H2 reaction . To tackle this problem, we constructed a new potential energy surface very recently based on high level ab initio calculations. In this talk, I will present detailed quantum dynamics results for the F+H2 and F+HD reactions on the new PES, and compare our theoretical results for the reactions
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/112512
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 study of the reactions of F with H2 and its isotopomers[C]. 见:XXII International Symposium on Molecular Beams. 德国. 2007-5-27.
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