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学科主题: 物理化学
题名: Time-dependent quantum wave packet and quasiclassical trajectory studies of the Au(S-2) + H-2(X-1 n-ary sumation (+)(g)) -> AuH(X-1 n-ary sumation (+)(g)) + H(S-2) reaction
作者: Yuan, Jiuchuang1;  Cheng, Dahai1;  Sun, Zhigang2, 3;  Chen, Maodu1
通讯作者: 陈茂笃
关键词: reactive mechanism ;  PES ;  QCT ;  TDWP
刊名: MOLECULAR PHYSICS
发表日期: 2014-11-17
DOI: 10.1080/00268976.2014.920113
卷: 112, 期:22, 页:2945-2953
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: The time-dependent quantum wave packet (TDWP) and quasiclassical trajectory calculations (QCT) are carried out for the Au(S-2) + H-2(X-1 n-ary sumation (+)(g)) -> AuH(X-1 n-ary sumation (+)(g)) + H(S-2) reaction on a global potential energy surface. The reaction probabilities at a series of J values, integral cross sections (ICSs) and differential cross sections of the title reaction are calculated by the TDWP method. For reaction probabilities, there are a mass of sharp oscillations at low collision energy, which can be attributed to resonances supported by the potential well. Due to the endothermicity of the title reaction, the total ICS shows a threshold about 1.53eV. In order to further investigate the reactive mechanism, the lifetime of complex is calculated by QCT method. At the low collision energy, most intermediate complexes are long lived, which implies that the reaction is governed by indirect reactive mechanism. With the collision energy increasing, the direct reactive mechanism occupies the dominant position. Due to the change of the reactive mechanism, the angular distribution shifts toward the forward direction with collision energy increasing. The isotopic variant, Au + D-2 -> AuD + D reaction, is also calculated by TDWP method. The calculated reaction probabilities and ICSs show that the isotope effect reduces the reactivity.
关键词[WOS]: STATE REACTION PROBABILITIES ;  REACTIVE SCATTERING ;  GOLD CATALYSTS ;  THEORETICAL CHEMISTRY ;  DYNAMICS ;  HYDROGEN ;  ADSORPTION ;  OXIDATION ;  CLUSTERS ;  TEMPERATURE
语种: 英语
WOS记录号: WOS:000345272700008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/144296
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.Dalian Univ Technol, Sch Phys & Optoelect Technol, Coll Adv Sci & Technol, Dalian, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian, Peoples R China

Recommended Citation:
Yuan, Jiuchuang,Cheng, Dahai,Sun, Zhigang,et al. Time-dependent quantum wave packet and quasiclassical trajectory studies of the Au(S-2) + H-2(X-1 n-ary sumation (+)(g)) -> AuH(X-1 n-ary sumation (+)(g)) + H(S-2) reaction[J]. MOLECULAR PHYSICS,2014,112(22):2945-2953.
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