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Exact quantum scattering study of the Ne+H-2+ reaction on a new ab initio potential energy surface
Lv, Shuang-Jiang; Zhang, Pei-Yu; Han, Ke-Li; He, Guo-Zhong
关键词Ab Initio Calculations Atom-ion Reactions Configuration Interactions Coriolis Force Ground States Hydrogen Ions Neon Positive Ions Potential Energy Surfaces Reaction Kinetics Theory Scf Calculations
刊名JOURNAL OF CHEMICAL PHYSICS
2010-01-07
DOI10.1063/1.3277120
132期:1
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]CONFIGURATION-INTERACTION CALCULATIONS ; CROSS-SECTIONS ; EXCITED-STATES ; DYNAMICS ; NEH ; MOLECULES ; COLLISION ; SYSTEM ; BEAM ; FIT
英文摘要We present a new potential energy surface (PES) for the ground state (1(2)A(')) of the chemical reaction Ne+H-2+ from a set of accurate ab initio data, which were computed using highly correlated complete active space self-consistent field and multireference configuration interaction wave functions with a basis set of aug-cc-pV5Z. The quantum reactive scattering dynamics calculation was carried out over the collision energy (E-col) range of 0.5-1.5 eV based on the new PES. In this work we have taken the Coriolis coupling (CC) effect into account. The importance of including the CC quantum scattering calculation has been revealed by the comparison between the CC and the centrifugal sudden approximation calculation. The magnitude and profile of the CC total cross sections for v=0 and j=1 over the collision energy range of 0.5-1.5 eV are found to be in good agreement with the available experimental measurements obtained recently by Zhang [J. Chem. Phys. 119, 10175 (2003)] after taking into account the experimental uncertainties.
语种英语
WOS记录号WOS:000273472300016
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被引频次:32[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/321008/142004
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Lv, Shuang-Jiang,Zhang, Pei-Yu,Han, Ke-Li,et al. Exact quantum scattering study of the Ne+H-2+ reaction on a new ab initio potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2010,132(1).
APA Lv, Shuang-Jiang,Zhang, Pei-Yu,Han, Ke-Li,&He, Guo-Zhong.(2010).Exact quantum scattering study of the Ne+H-2+ reaction on a new ab initio potential energy surface.JOURNAL OF CHEMICAL PHYSICS,132(1).
MLA Lv, Shuang-Jiang,et al."Exact quantum scattering study of the Ne+H-2+ reaction on a new ab initio potential energy surface".JOURNAL OF CHEMICAL PHYSICS 132.1(2010).
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