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题名: Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH2+
作者: Li, Y. Q.1, 2;  Zhang, P. Y.1;  Han, K. L.1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-03-28
DOI: 10.1063/1.4916035
卷: 142, 期:12
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: A global many-body expansion potential energy surface is reported for the electronic ground state of CH2+ by fitting high level ab initio energies calculated at the multireference configuration interaction level with the aug-cc-pV6Z basis set. The topographical features of the new global potential energy surface are examined in detail and found to be in good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. In turn, in order to validate the potential energy surface, a test theoretical study of the reaction CH+(X-1 Sigma(+)) + H(S-2) -> C+(P-2) + H-2(X-1 Sigma(+)(g)) has been carried out with the method of time dependent wavepacket on the title potential energy surface. The total integral cross sections and the rate coefficients have been calculated; the results determined that the new potential energy surface can both be recommended for dynamics studies of any type and as building blocks for constructing the potential energy surfaces of larger C+/H containing systems. (c) 2015 AIP Publishing LLC.
关键词[WOS]: BASIS-SET LIMIT ;  H+CH+ REACTION ;  MOLECULE ;  HYDROGEN ;  CLOUDS ;  EXTRAPOLATION ;  COEFFICIENTS ;  CHEMISTRY ;  ATOMS ;  NH2
语种: 英语
WOS记录号: WOS:000352316700018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146181
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, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China

Recommended Citation:
Li, Y. Q.,Zhang, P. Y.,Han, K. L.. Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH2+[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(12).
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