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Exact quantum scattering study of the H plus HS reaction on a new ab initio potential energy surface (HS)-S-2 ((3)A '')
Lv, Shuang-Jiang; Zhang, Pei-Yu; Han, Ke-Li; He, Guo-Zhong
刊名JOURNAL OF CHEMICAL PHYSICS
2012-03-07
DOI10.1063/1.3690051
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
关键词[WOS]CONFIGURATION-INTERACTION CALCULATIONS ; CHEMICAL-REACTION DYNAMICS ; WAVE-FUNCTIONS ; BARRIER ; PACKET
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]
语种英语
WOS记录号WOS:000301664200020
引用统计
被引频次:26[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138028
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, Peoples R China
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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).
APA Lv, Shuang-Jiang,Zhang, Pei-Yu,Han, Ke-Li,&He, Guo-Zhong.(2012).Exact quantum scattering study of the H plus HS reaction on a new ab initio potential energy surface (HS)-S-2 ((3)A '').JOURNAL OF CHEMICAL PHYSICS,136(9).
MLA Lv, Shuang-Jiang,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 '')".JOURNAL OF CHEMICAL PHYSICS 136.9(2012).
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