DICP OpenIR
Calculations of the F+HD reaction on three potential energy surfaces
Xie, TX; Zhang, Y; Zhao, MY; Han, KL
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2003
DOI10.1039/b300763d
Volume5Issue:10Pages:2034-2038
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordHYPERQUANTIZATION ALGORITHM ; REACTION DYNAMICS ; CROSS-SECTIONS ; F+H-2->HF+H REACTION ; MOLECULAR-BEAM ; RATE CONSTANTS ; LONG-RANGE ; OPEN-SHELL ; SCATTERING ; DISTRIBUTIONS
AbstractIn 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.
Language英语
WOS IDWOS:000182602400012
Citation statistics
Cited Times:170[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139265
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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