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	Six-dimensional quantum dynamics for the dissociative chemisorption of hcl on rigid ag(111) on three potential energy surfaces with different density functionals
	Liu, Tianhui; Fu, Bina1; Zhang, Dong H.1
刊名	Journal of chemical physics
	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
出版者	AMER INST PHYSICS
WOS记录号	WOS:000449558000039
内容类型	期刊论文
URI标识	http://www.corc.org.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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