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学科主题物理化学
Quantum dynamics study of the reactions of F with H2 and its isotopomers
Zhang DH(张东辉); Dong Hui Zhang
会议名称XXII International Symposium on Molecular Beams
会议日期2007-5-27
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
页码19/1
部门归属十一室
主办者德国Freiburg大学
英文摘要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
文献类型会议论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/112512
专题中国科学院大连化学物理研究所
通讯作者Dong Hui Zhang
推荐引用方式
GB/T 7714
Zhang DH,Dong Hui Zhang. Quantum dynamics study of the reactions of F with H2 and its isotopomers[C],2007:19/1.
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