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Calculations of the F+HD reaction on three potential energy surfaces
Xie, TX; Zhang, Y; Zhao, MY; Han, KL
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2003
DOI10.1039/b300763d
5期:10页:2034-2038
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]HYPERQUANTIZATION ALGORITHM ; REACTION DYNAMICS ; CROSS-SECTIONS ; F+H-2->HF+H REACTION ; MOLECULAR-BEAM ; RATE CONSTANTS ; LONG-RANGE ; OPEN-SHELL ; SCATTERING ; DISTRIBUTIONS
英文摘要In this paper, the three-dimensional time-dependent quantum wave packet calculation has been employed to study the non-adiabatic reaction dynamics of F+HD on three, electronically non-adiabatic potential energy surfaces fitted by Alexander, Stark and Werner (J. Chem. Phys., 2000, 113, 11 084; named ASW). The integral cross-sections and branching ratio of the reaction as a function of collision energy are calculated. The integral cross-sections are compared with the experimental measurements and other theoretical results. For the reaction of F in its excited state with HD, the calculated function of integral cross sections as collision energy shows that a steplike feature near 0.9 kcal mol(-1) probably arises from the collinear FHD geometry.
语种英语
WOS记录号WOS:000182602400012
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被引频次:169[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139265
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Xie, TX,Zhang, Y,Zhao, MY,et al. Calculations of the F+HD reaction on three potential energy surfaces[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2003,5(10):2034-2038.
APA Xie, TX,Zhang, Y,Zhao, MY,&Han, KL.(2003).Calculations of the F+HD reaction on three potential energy surfaces.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,5(10),2034-2038.
MLA Xie, TX,et al."Calculations of the F+HD reaction on three potential energy surfaces".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 5.10(2003):2034-2038.
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