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Quantum wave packet calculation of the O(P-3) + H-2 reaction on the new potential energy surfaces for the two lowest states
Zhai, Hongsheng; Zhang, Peiyu; Zhou, Panwang
KeywordAguado-paniagua Function Quantum Dynamics Rate Coefficient
Source PublicationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
2012-04-15
DOI10.1016/j.comptc.2012.02.002
Volume986Pages:25-29
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordPOTENTIAL-ENERGY SURFACES ; CHEMICAL-REACTION DYNAMICS ; VIBRATIONAL-EXCITATION ; RATE CONSTANTS ; KINETIC DATA ; STATES ; COEFFICIENTS ; O&H2 ; H-2 ; OH
AbstractNew accurate potential energy surfaces (PESs) for the lowest states ((3)A '' and (3)A') of the O(P-3) + H-2 reaction are proposed using an ab initio multireference configuration interaction method (MRCI) with Davidson correction and a large orbital basis set (aug-cc-pv5z). The many-body expansion procedure is employed to describe the analytical PES function. The topographical features of the new global PESs are presented and compared with previous surfaces. The quantum reaction scattering dynamics calculations are carried out over the collision energies range of 0.3-1.0 eV on the new PESs. The integral cross-sections and rate coefficients for the title reaction were calculated. The calculated coefficients are lower than the experimental ones at the low temperature. (C) 2012 Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000303079100004
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/143086
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, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Zhai, Hongsheng,Zhang, Peiyu,Zhou, Panwang. Quantum wave packet calculation of the O(P-3) + H-2 reaction on the new potential energy surfaces for the two lowest states[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2012,986:25-29.
APA Zhai, Hongsheng,Zhang, Peiyu,&Zhou, Panwang.(2012).Quantum wave packet calculation of the O(P-3) + H-2 reaction on the new potential energy surfaces for the two lowest states.COMPUTATIONAL AND THEORETICAL CHEMISTRY,986,25-29.
MLA Zhai, Hongsheng,et al."Quantum wave packet calculation of the O(P-3) + H-2 reaction on the new potential energy surfaces for the two lowest states".COMPUTATIONAL AND THEORETICAL CHEMISTRY 986(2012):25-29.
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