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
文献类型：期刊论文
| 作者 | Yuan, Jiuchuang1; Cheng, Dahai1; Sun, Zhigang2,3; Chen, Maodu1 |
| 刊名 | molecular physics
 |
| 出版日期 | 2014-11-17 |
| 卷号 | 112期号:22页码:2945-2953 |
| 关键词 | reactive mechanism PES QCT TDWP |
| 通讯作者 | 陈茂笃 |
| 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. |
| 学科主题 | 物理化学 |
| 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] | state reaction probabilities ; reactive scattering ; gold catalysts ; theoretical chemistry ; dynamics ; hydrogen ; adsorption ; oxidation ; clusters ; temperature |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000345272700008 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/144296]  |
| 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 | 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Yuan, Jiuchuang,Cheng, Dahai,Sun, Zhigang,&Chen, Maodu.(2014).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.molecular physics,112(22),2945-2953. |
| MLA | Yuan, Jiuchuang,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".molecular physics 112.22(2014):2945-2953. |
入库方式： OAI收割
来源：大连化学物理研究所
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