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题名: Calculations of the F+HD reaction on three potential energy surfaces
作者: Xie, TX;  Zhang, Y;  Zhao, MY;  Han, KL
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2003
DOI: 10.1039/b300763d
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000182602400012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139265
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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