A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(S-2) + NaH+(X-2 Sigma(+)) -&gt; Na+(S-1) + H-2(X-1 Sigma(+)(g)) reaction

doi:10.1016/j.cplett.2018.04.020

	A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(S-2) + NaH+(X-2 Sigma(+)) -> Na+(S-1) + H-2(X-1 Sigma(+)(g)) reaction
	Li, Wentao 1,3; Yuan, Jiuchuang 1; Yuan, Meiling 2
刊名	CHEMICAL PHYSICS LETTERS
	2018-05-16
卷号	700 页码:122-129
ISSN号	0009-2614
DOI	10.1016/j.cplett.2018.04.020
文献子类	Article
英文摘要	A new global potential energy surface (PES) of the NaH2+ system is constructed by fitting 27,621 ab initio energy points with the neural network method. The root mean square error of the new PES is only 4.1609 x 10 (4) eV. Based on the new PES, dynamical calculations have been performed using the time-dependent quantum wave packet method. These results are then compared with the H(S-2) + LiH+(X-2 Sigma(+)) -> Li+(S-1) + H-2(X-1 Sigma(+)(g)) reaction. The direct abstract mechanism is found to play an important role in the reaction because only forward scattering signals on the differential cross section results for all calculated collision energies. (C) 2018 Elsevier B.V. All rights reserved.
WOS关键词	GROUND ELECTRONIC-STATE ; WAVE-PACKET CALCULATION ; AB-INITIO ; ASSOCIATION REACTIONS ; CROSS-SECTIONS ; EXCITED-STATES ; RATE CONSTANTS ; LIH2+ SYSTEM ; HYDROGEN GAS ; NA+ IONS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000431000600018
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/167156]
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
通讯作者	Yuan, Meiling
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Zhongshan Rd 457, Dalian 116023, Peoples R China 2.Dalian Univ Technol, Sch Phys & Optoelect Technol, Key Lab Mat Modificat Laser Electron & Ion Beams, Minist Educ, Dalian 116024, Peoples R China 3.BoHai Univ, Dept Coll Fdn Educ, Jinzhou 121000, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Li, Wentao,Yuan, Jiuchuang,Yuan, Meiling. A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(S-2) + NaH+(X-2 Sigma(+)) -> Na+(S-1) + H-2(X-1 Sigma(+)(g)) reaction[J]. CHEMICAL PHYSICS LETTERS,2018,700:122-129.
APA	Li, Wentao,Yuan, Jiuchuang,&Yuan, Meiling.(2018).A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(S-2) + NaH+(X-2 Sigma(+)) -> Na+(S-1) + H-2(X-1 Sigma(+)(g)) reaction.CHEMICAL PHYSICS LETTERS,700,122-129.
MLA	Li, Wentao,et al."A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(S-2) + NaH+(X-2 Sigma(+)) -> Na+(S-1) + H-2(X-1 Sigma(+)(g)) reaction".CHEMICAL PHYSICS LETTERS 700(2018):122-129.