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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
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2011-09-14
DOI10.1063/1.3636113
Volume135Issue:10
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordCONFIGURATION-INTERACTION CALCULATIONS ; INTERPOLATION ; COEFFICIENTS ; CONVERGENCE ; PYROLYSIS ; MECHANISM ; AMMONIA ; STATES ; NO
AbstractA 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]
Language英语
WOS IDWOS:000296032400034
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Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142446
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
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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