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题名: Quantum wave packet calculation of the O(P-3) + H-2 reaction on the new potential energy surfaces for the two lowest states
作者: Zhai, Hongsheng1;  Zhang, Peiyu1;  Zhou, Panwang1
关键词: Aguado-Paniagua function ;  Quantum dynamics ;  Rate coefficient
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2012-04-15
DOI: 10.1016/j.comptc.2012.02.002
卷: 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
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.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  CHEMICAL-REACTION DYNAMICS ;  VIBRATIONAL-EXCITATION ;  RATE CONSTANTS ;  KINETIC DATA ;  STATES ;  COEFFICIENTS ;  O&H2 ;  H-2 ;  OH
语种: 英语
WOS记录号: WOS:000303079100004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143086
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, Liaoning, Peoples R China

Recommended Citation:
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.
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