Quantum wave packet calculation of the O(P-3) + H-2 reaction on the new potential energy surfaces for the two lowest states
文献类型：期刊论文
| 作者 | Zhai, Hongsheng; Zhang, Peiyu; Zhou, Panwang |
| 刊名 | computational and theoretical chemistry
 |
| 出版日期 | 2012-04-15 |
| 卷号 | 986页码:25-29 |
| 关键词 | Aguado-Paniagua function Quantum dynamics Rate coefficient |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000303079100004 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/143086]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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