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题名: Exact quantum scattering study of the H plus HS reaction on a new ab initio potential energy surface (HS)-S-2 ((3)A '')
作者: Lv, Shuang-Jiang1;  Zhang, Pei-Yu1;  Han, Ke-Li1;  He, Guo-Zhong1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2012-03-07
DOI: 10.1063/1.3690051
卷: 136, 期:9
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: We present an exact quantum dynamical study and quasi-classical trajectory (QCT) calculations for the exchange and abstraction processes for the H + HS reaction. These calculations were based on a newly constructed high-quality potential energy surface for the lowest triplet state of H2S ((3)A ''). The ab initio single-point energies were computed using complete active space self-consistent field and multi-reference configuration interaction method with a basis set of aug-cc-pV5Z. The time-dependent wave packet (TDWP) method was used to calculate the total reaction probabilities and integral cross sections over the collision energy (E-col) range of 0.0-2.0 eV for the reactant HS initially at the ground state and the first vibrationally excited state. It was found that the initial vibrational excitation of HS enhances both abstraction and exchange processes. In addition, a good agreement is found between QCT and TDWP reaction probabilities at the total momentum J = 0 as a function of collision energy for the H + HS (nu = 0, j = 0) reaction. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3690051]
关键词[WOS]: CONFIGURATION-INTERACTION CALCULATIONS ;  CHEMICAL-REACTION DYNAMICS ;  WAVE-FUNCTIONS ;  BARRIER ;  PACKET
语种: 英语
WOS记录号: WOS:000301664200020
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138028
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, Peoples R China

Recommended Citation:
Lv, Shuang-Jiang,Zhang, Pei-Yu,Han, Ke-Li,et al. Exact quantum scattering study of the H plus HS reaction on a new ab initio potential energy surface (HS)-S-2 ((3)A '')[J]. JOURNAL OF CHEMICAL PHYSICS,2012,136(9).
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