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	New diabatic potential energy surfaces of the nah2 system and dynamics studies for the na(3p) + h-2 -> nah plus h reaction
	Wang, Shufen1; Yang, Zijiang1; Yuan, Jiuchuang2; Chen, Maodu1
刊名	Scientific reports
	2018-12-19
卷号	8页码:11
ISSN号	2045-2322
DOI	10.1038/s41598-018-35987-z
通讯作者	Chen, maodu(mdchen@dlut.edu.cn)
英文摘要	The na(3p) + h-2(x-1 sigma(+)(g))-> nah(x-1 sigma(+)) + h(s-2) reaction plays an important role in the field of diabatic reaction dynamics. a set of new diabatic potential energy surfaces (pess) of the nah2 system are structured, which include the diabatic coupling between the lowest two adiabatic states. the electronic structure calculations are performed on the multi-reference configuration interaction level with the cc-pwcvqz and aug-cc-pvqz basis sets for na and h atoms. 32402 geometries are chosen to construct the diabatic data by a unitary transformation based on the molecular property method. the diabatic matrix elements of v-11(d), v-22(d) and v-12(d) (v-21(d)) are fitted by the artificial neural network model. the spectroscopic constants of diatoms obtained from the present pess are consistent with the experimental data. the topographical and intersection characteristics of the v-11(d) and v-22(d) surfaces are discussed. based on the new pess, the time-dependent quantum wave packet calculations are carried out to study the reaction mechanism of the title reaction in detail.
WOS关键词	CONICAL INTERSECTION ; STATE DISTRIBUTION ; ELECTRONIC STATES ; REPRESENTATION ; H-2 ; MOLECULES ; CARS
WOS研究方向	Science & Technology - Other Topics
WOS类目	Multidisciplinary Sciences
语种	英语
出版者	NATURE PUBLISHING GROUP
WOS记录号	WOS:000453768400002
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2372995
专题	大连化学物理研究所
通讯作者	Chen, Maodu
作者单位	1.Dalian Univ Technol, Sch Phys, Minist Educ, Key Lab Mat Modificat Laser Electron & Ion Beams, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Wang, Shufen,Yang, Zijiang,Yuan, Jiuchuang,et al. New diabatic potential energy surfaces of the nah2 system and dynamics studies for the na(3p) + h-2 -> nah plus h reaction[J]. Scientific reports,2018,8:11.
APA	Wang, Shufen,Yang, Zijiang,Yuan, Jiuchuang,&Chen, Maodu.(2018).New diabatic potential energy surfaces of the nah2 system and dynamics studies for the na(3p) + h-2 -> nah plus h reaction.Scientific reports,8,11.
MLA	Wang, Shufen,et al."New diabatic potential energy surfaces of the nah2 system and dynamics studies for the na(3p) + h-2 -> nah plus h reaction".Scientific reports 8(2018):11.

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