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New ab initio potential energy surface and quantum dynamics of the reaction H(S-2) + NH(X-3 Sigma(-)) -> N(S-4) + H-2
Zhai, Hong-Sheng; Han, Ke-Li
刊名JOURNAL OF CHEMICAL PHYSICS
2011-09-14
DOI10.1063/1.3636113
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
关键词[WOS]CONFIGURATION-INTERACTION CALCULATIONS ; INTERPOLATION ; COEFFICIENTS ; CONVERGENCE ; PYROLYSIS ; MECHANISM ; AMMONIA ; STATES ; NO
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]
语种英语
WOS记录号WOS:000296032400034
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142446
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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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).
APA Zhai, Hong-Sheng,&Han, Ke-Li.(2011).New ab initio potential energy surface and quantum dynamics of the reaction H(S-2) + NH(X-3 Sigma(-)) -> N(S-4) + H-2.JOURNAL OF CHEMICAL PHYSICS,135(10).
MLA Zhai, Hong-Sheng,et al."New ab initio potential energy surface and quantum dynamics of the reaction H(S-2) + NH(X-3 Sigma(-)) -> N(S-4) + H-2".JOURNAL OF CHEMICAL PHYSICS 135.10(2011).
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