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A global potential energy surface and time-dependent quantum wave packet calculation of Au+H-2 reaction
Yuan, Meiling1; Li, Wentao2; Yuan, Jiuchuang3; Chen, Maodu1
KeywordAuh2 System Integral Cross-section Neural Network Potential Energy Surface Time-dependent Wave Packet
Source PublicationINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2018-02-05
ISSN0020-7608
DOI10.1002/qua.25493
Volume118Issue:3
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Mathematics, Interdisciplinary Applications ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Mathematics ; Physics
WOS KeywordGOLD NANOPARTICLES ; ACTIVE GOLD ; BASIS-SETS ; OXIDATION ; DYNAMICS ; CLUSTERS ; HYDROGEN ; STATE ; SIZE ; CO
AbstractA global potential energy surface (PES) corresponding to the ground state of AuH2 system has been constructed based on 22853 ab initio energies calculated by the multireference configuration interaction method with a Davidson correction. The neural network method is used to fit the PES, and the root mean square error is only 1.87 meV. The topographical features of the novel global PES are compared with previous PES which is constructed by Zanchet et al. (Zanchet PES). The global minimum energy reaction paths on the two PESs both have a well and a barrier. Relative to the Au+H-2 reactants, the energy of well is 0.316 eV on the new PES, which is 0.421 eV deeper than Zanchet PES. The calculation of Au(S-2)+H-2(X-1 sigma(+)(g)) AuH(X-1 sigma(+))+H(S-2) dynamical reaction is carried out on new PES, by the time-dependent quantum wave packet method (TDWP) with second order split operator. The reaction probabilities, integral cross-sections (ICSs) and differential cross-sections are obtained from the dynamics calculation. The threshold in the reaction is about 1.46 eV, which is 0.07 eV smaller than Zanchet PES due to the different endothermic energies on the two PESs. At low collision energy (<2.3 eV), the total ICS is larger than the result obtained on Zanchet PES, which can be attributed to the difference of the wells and endothermic energies.
Language英语
WOS IDWOS:000417763900005
PublisherWILEY
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/168417
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, Minist Educ, Key Lab Mat Modificat Laser Electron & Ion Beams, 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,et al. A global potential energy surface and time-dependent quantum wave packet calculation of Au+H-2 reaction[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2018,118(3).
APA Yuan, Meiling,Li, Wentao,Yuan, Jiuchuang,&Chen, Maodu.(2018).A global potential energy surface and time-dependent quantum wave packet calculation of Au+H-2 reaction.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,118(3).
MLA Yuan, Meiling,et al."A global potential energy surface and time-dependent quantum wave packet calculation of Au+H-2 reaction".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 118.3(2018).
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