Accurate Adiabatic and Diabatic Potential Energy Surfaces for the Reaction of He + H2.
The accurate adiabatic and diabatic potential energy surfaces, which are for the two lowest states of He + H2, are presented in this study. The Molpro 2012 software package is used, and the large basis sets (aug-cc-pV5Z) are selected. The high-level MCSCF/MRCI method is employed to calculate the adi...
| Publicado en: | BioMed Research International pp. 1 - 16 |
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| Autores principales: | , , , , , , , |
| Formato: | equations & formulas pictorial research tables/charts Journal Article |
| Publicado: |
Wiley-Blackwell
6/16/2022
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=ccm&AN=157490992&site=ehost-live header: @attributes: shortDbName: ccm uiTerm: 157490992 longDbName: CINAHL Complete uiTag: AN controlInfo: bkinfo: dissinfo: jinfo: jid: 23146133 FT2T jtl: BioMed Research International issn: 23146133 maglogo: N pubinfo: dt: 6/16/2022 pid: 480 pub: Wiley-Blackwell place: Malden, Massachusetts artinfo: ui: 157490992 157490992 157490992 10.1155/2022/7552881 157490992 ppf: 1 ppct: 15 formats: fmt: – @attributes: type: T – @attributes: type: P tig: atl: Accurate Adiabatic and Diabatic Potential Energy Surfaces for the Reaction of He + H2. aug: au: Cao, Jing Gao, Nan Bai, Yuxuan Wang, Dequan Wang, Ming Shi, Shaokang Yang, Xinyu Huang, Xuri affil: Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, China sug: subj: Helium Hydrogen Energy-Generating Resources Software Vibration Pathology, Molecular Electronics Human ab: The accurate adiabatic and diabatic potential energy surfaces, which are for the two lowest states of He + H2, are presented in this study. The Molpro 2012 software package is used, and the large basis sets (aug-cc-pV5Z) are selected. The high-level MCSCF/MRCI method is employed to calculate the adiabatic potential energy points of the title reaction system. The triatomic reaction system is described by Jacobi coordinates, and the adiabatic potential energy surfaces are fitted accurately using the B-spline method. The equilibrium structures and electronic energies for the H2 are provided, and the corresponding different levels of vibrational energies of the ground state are deduced. To better express the diabatic process of the whole reaction, avoid crossing points being calculated and conical intersection also being optimized. Meanwhile, the diabatic potential energy surfaces of the reaction process are constructed. This study will be helpful for the analysis of histopathology and for the study in biological and medical mechanisms. pubtype: Academic Journal doctype: equations & formulas pictorial research tables/charts Journal Article ougenre: Article language: English refInfo: holdings: @attributes: islocal: N |
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