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题名: New ab initio potential energy surface and quantum dynamics of the reaction H(S-2) + NH(X-3 Sigma(-)) -> N(S-4) + H-2
作者: Zhai, Hong-Sheng1;  Han, Ke-Li1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-09-14
DOI: 10.1063/1.3636113
卷: 135, 期:10
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 new global potential energy surface is reported for the ground state ((4)A '') of the reaction H(S-2) + NH((XE-)-E-3) -> N(S-4) + H-2 from a set of accurate ab initio data, which were computed using the multi-reference configuration interaction with a basis set of aug-cc-pV5Z. The many-body expansion and neural network methods have been used to construct the new potential energy surface. The topographical features of the new global potential energy surface are presented. The predicted barrier height is lower than previous theoretical estimates and the heat of reaction with zero-point energy is closer to experimental results. The quantum reactive scattering dynamics calculation was carried out over a range of collision energies (0-1.0 eV) on the new potential energy surface. The reaction probabilities, integral cross-section, and rate constants for the title reaction were calculated. The calculated rate constants are in excellent agreement with the available experimental results. (C) 2011 American Institute of Physics. [doi:10.1063/1.3636113]
关键词[WOS]: CONFIGURATION-INTERACTION CALCULATIONS ;  INTERPOLATION ;  COEFFICIENTS ;  CONVERGENCE ;  PYROLYSIS ;  MECHANISM ;  AMMONIA ;  STATES ;  NO
语种: 英语
WOS记录号: WOS:000296032400034
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142446
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:
Zhai, Hong-Sheng,Han, Ke-Li. New ab initio potential energy surface and quantum dynamics of the reaction H(S-2) + NH(X-3 Sigma(-)) -> N(S-4) + H-2[J]. JOURNAL OF CHEMICAL PHYSICS,2011,135(10).
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