Six-dimensional quantum dynamics for the dissociative chemisorption of hcl on rigid ag(111) on three potential energy surfaces with different density functionals
文献类型：期刊论文
| 作者 | Liu, Tianhui; Fu, Bina1; Zhang, Dong H.1 |
| 刊名 | Journal of chemical physics
 |
| 出版日期 | 2018-11-07 |
| 卷号 | 149期号:17页码:8 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.5053827 |
| 通讯作者 | Fu, bina(bina@dicp.ac.cn) ; Zhang, dong h.(zhangdh@dicp.ac.cn) |
| 英文摘要 | We carried out six-dimensional quantum dynamics calculations for the dissociative chemisorption of hcl on a rigid ag(111) surface, employing three potential energy surfaces (pess) which were recently constructed using the neural network approach based on extensive density functional theory calculations with perdew-burke-ernzerhof, perdew-wang91, and revised perdew-burke-ernzerhof functionals, respectively. the vibrational excitation of hcl enhances the reactivity substantially, and the dissociation is most favored for hcl molecules colliding with rotation in a plane parallel to the ag(111) surface (helicopter alignment). the influence of rotational excitation on the dissociation probability is much more complicated, with different trends at high and at low kinetic energies. the usage of three different pess does not change the effects of vibrational excitation, rotational excitation, and rotational-alignment qualitatively, but it does change the magnitude of dissociation probabilities quantitatively due to the different barrier heights. published by aip publishing. |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; CHEMICALLY ACCURATE SIMULATION ; MOLECULAR-BEAM EXPERIMENTS ; WAVE BASIS-SET ; VIBRATIONAL-EXCITATION ; MODE SPECIFICITY ; METAL-SURFACES ; TRANSLATIONAL ENERGY ; H-2 DISSOCIATION ; LATTICE MOTION |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000449558000039 |
| 出版者 | AMER INST PHYSICS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2373120 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Fu, Bina; Zhang, Dong H. |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Tianhui,Fu, Bina,Zhang, Dong H.. Six-dimensional quantum dynamics for the dissociative chemisorption of hcl on rigid ag(111) on three potential energy surfaces with different density functionals[J]. Journal of chemical physics,2018,149(17):8. |
| APA | Liu, Tianhui,Fu, Bina,&Zhang, Dong H..(2018).Six-dimensional quantum dynamics for the dissociative chemisorption of hcl on rigid ag(111) on three potential energy surfaces with different density functionals.Journal of chemical physics,149(17),8. |
| MLA | Liu, Tianhui,et al."Six-dimensional quantum dynamics for the dissociative chemisorption of hcl on rigid ag(111) on three potential energy surfaces with different density functionals".Journal of chemical physics 149.17(2018):8. |
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来源：大连化学物理研究所
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