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题名: Exact quantum scattering study of the Ne+H-2+ reaction on a new ab initio potential energy surface
作者: Lv, Shuang-Jiang1;  Zhang, Pei-Yu1;  Han, Ke-Li1;  He, Guo-Zhong1
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
发表日期: 2010-01-07
DOI: 10.1063/1.3277120
卷: 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
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.
关键词[WOS]: CONFIGURATION-INTERACTION CALCULATIONS ;  CROSS-SECTIONS ;  EXCITED-STATES ;  DYNAMICS ;  NEH ;  MOLECULES ;  COLLISION ;  SYSTEM ;  BEAM ;  FIT
语种: 英语
WOS记录号: WOS:000273472300016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142004
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, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
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).
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