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Exact Quantum-Scattering Study of the D(S-2)+DS((II)-I-2) Reaction
Lv Shuang-Jiang; Zhang Pei-Yu; He Guo-Zhong
刊名CHINESE PHYSICS LETTERS
2012-07-01
DOI10.1088/0256-307X/29/7/073401
29期:7
收录类别SCI
文章类型Article
类目[WOS]Physics, Multidisciplinary
研究领域[WOS]Physics
关键词[WOS]CONFIGURATION-INTERACTION CALCULATIONS ; CHEMICAL-REACTION DYNAMICS ; WAVE-PACKET
英文摘要The quantum scattering dynamics calculations are carried out for the exchange and abstraction processes in the D(S-2)+DS((II)-I-2) reaction by the time-dependent wave-packet (TDWP) method. These calculations are based on the high-quality ab initio potential energy surface of the reacting system. The reaction probabilities and integral cross sections are obtained in the collision energy (E-col) range of 0.0-2.0 eV for the reactant DS initially in the ground state and the first vibrationally excited state. We take the Coriolis coupling (CC) effect into account and present the comparison between the CC and the centrifugal sudden (CS) approximation calculation. The dynamics results show that the initial vibrational excitation of DS enhances both abstraction and exchange processes except that it has little effect on the abstraction cross section in the high energy region.
语种英语
WOS记录号WOS:000306551200024
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142887
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,He Guo-Zhong. Exact Quantum-Scattering Study of the D(S-2)+DS((II)-I-2) Reaction[J]. CHINESE PHYSICS LETTERS,2012,29(7).
APA Lv Shuang-Jiang,Zhang Pei-Yu,&He Guo-Zhong.(2012).Exact Quantum-Scattering Study of the D(S-2)+DS((II)-I-2) Reaction.CHINESE PHYSICS LETTERS,29(7).
MLA Lv Shuang-Jiang,et al."Exact Quantum-Scattering Study of the D(S-2)+DS((II)-I-2) Reaction".CHINESE PHYSICS LETTERS 29.7(2012).
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