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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
关键词Aguado-paniagua Function Quantum Dynamics Rate Coefficient
刊名COMPUTATIONAL AND THEORETICAL CHEMISTRY
2012-04-15
DOI10.1016/j.comptc.2012.02.002
986页:25-29
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]POTENTIAL-ENERGY SURFACES ; CHEMICAL-REACTION DYNAMICS ; VIBRATIONAL-EXCITATION ; RATE CONSTANTS ; KINETIC DATA ; STATES ; COEFFICIENTS ; O&H2 ; H-2 ; OH
英文摘要New 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.
语种英语
WOS记录号WOS:000303079100004
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143086
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, Liaoning, Peoples R China
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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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