DICP OpenIR
Dynamics studies of O+ + H-2 -> OH+ + H reaction
Yuan Mei-Ling1; Li Wen-Tao2,3
Corresponding AuthorLi Wen-Tao(wtlee1982@163.com)
KeywordOH2+ system reaction probability integral cross section differential cross section
Source PublicationACTA PHYSICA SINICA
2019-04-20
ISSN1000-3290
DOI10.7498/aps.68.20182141
Volume68Issue:8Pages:7
Funding ProjectYouth Fund of Education Department of Liaoning Province, China[LQ2017001]
Funding OrganizationYouth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China
WOS SubjectPhysics, Multidisciplinary
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY SURFACE ; ION-MOLECULE REACTIONS ; TOTAL CROSS-SECTIONS ; NONREACTIVE SCATTERING ; RELATIVE ENERGIES ; QUANTUM DYNAMICS ; DEPENDENCE ; BEAMS
AbstractIn the present work, the long-range interaction potential part of potential energy surface (PES) of OH2+ system is revised and the new resulting PES apparently is more reasonable than the old one in the long-range part. Based on the new PES, the dynamics calculations of O+ + H-2 -> OH+ + H reaction are carried out at a state-to-state level of theory by using time-dependent quantum wave packet method with second order split operator in a collision energy range from 0.01 to 1.0 eV. The dynamic properties such as reaction probability, ro-vibrational resolved statereaction probability, integral cross section, differential cross section, and state specific rate constant are calculated and compared with available theoretical and experimental results. The results of ro-vibrational resolved state reaction probability reflect some dynamic properties such as resonances which is attributed to the deep well located on the reaction path. The vibrational resolved state reaction probability indicates that the excitation efficiency of the OH+ product is relatively low. The results of integral cross sections indicate that the present results are in better agreement with the experimental values than with previous theoretical calculations, especially in the low collision energy region. However, the state specific rate constant results underestimate the experimental values. The comparison betweenour calculations and the experimental results indicates that the contribution of the rotational excitation of H2 molecule should be included in the calculations. However, only the initial state v = 0, j = 0 is calculated in the present work. We suppose that the deviation of the present results from the experimental data is due to the fact that the rotational excitation of reactant isnot included in the present calculation. The differential cross section signals indicate that the complex-forming reaction mechanism isdominated in the case of low collision energy, but it transforms into abstract reaction mechanism as the collision energy further increases.
Language英语
Funding OrganizationYouth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China
WOS IDWOS:000465188400006
PublisherCHINESE PHYSICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/165537
Collection中国科学院大连化学物理研究所
Corresponding AuthorLi Wen-Tao
Affiliation1.Zaozhuang Univ, Sch Opt Elect Engn, Zaozhuang 277160, Peoples R China
2.BoHai Univ, Dept Math & Phys, Jinzhou 121000, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Yuan Mei-Ling,Li Wen-Tao. Dynamics studies of O+ + H-2 -> OH+ + H reaction[J]. ACTA PHYSICA SINICA,2019,68(8):7.
APA Yuan Mei-Ling,&Li Wen-Tao.(2019).Dynamics studies of O+ + H-2 -> OH+ + H reaction.ACTA PHYSICA SINICA,68(8),7.
MLA Yuan Mei-Ling,et al."Dynamics studies of O+ + H-2 -> OH+ + H reaction".ACTA PHYSICA SINICA 68.8(2019):7.
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