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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
Yuan, Meiling1; Li, Wentao2,3; Yuan, Jiuchuang3
Source PublicationCHEMICAL PHYSICS LETTERS
2018-05-16
ISSN0009-2614
DOI10.1016/j.cplett.2018.04.020
Volume700Pages:122-129
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordGROUND ELECTRONIC-STATE ; WAVE-PACKET CALCULATION ; AB-INITIO ; ASSOCIATION REACTIONS ; CROSS-SECTIONS ; EXCITED-STATES ; RATE CONSTANTS ; LIH2+ SYSTEM ; HYDROGEN GAS ; NA+ IONS
AbstractA 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.
Language英语
WOS IDWOS:000431000600018
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/167157
Collection中国科学院大连化学物理研究所
Corresponding AuthorYuan, Meiling
Affiliation1.Dalian Univ Technol, Sch Phys & Optoelect Technol, Key Lab Mat Modificat Laser Electron & Ion Beams, Minist Educ, Dalian 116024, Peoples R China
2.BoHai Univ, Dept Coll Fdn Educ, Jinzhou 121000, Liaoning, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Zhongshan Rd 457, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Yuan, Meiling,Li, Wentao,Yuan, Jiuchuang. 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 Yuan, Meiling,Li, Wentao,&Yuan, Jiuchuang.(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 Yuan, Meiling,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.
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