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State-to-State Quantum Dynamics of Reactions O(P-3) + HD (v=0-1, j=0) -> OH plus D and OD plus H: Reaction Mechanism and Vibrational Excitation
Zhang, Jing1,2; Gao, Shou-Bao1; Wu, Hui2; Meng, Qing-Tian1
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2015-08-27
DOI10.1021/acs.jpca.5b04255
Volume119Issue:34Pages:8959-8970
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordVIBRATIONALLY EXCITED H-2 ; POTENTIAL-ENERGY SURFACE ; LONG-RANGE INTERACTIONS ; WAVE-PACKET APPROACH ; AB-INITIO DATA ; REACTION PROBABILITIES ; SCATTERING DYNAMICS ; CROSS-SECTIONS ; RATE CONSTANTS ; MESOSPHERE
AbstractTime-dependent quantum wave packet dynamics calculations have been performed in order to characterize the dynamics and mechanism of O(P-3) + HD (v = 0-1, j= 0) -> OH+D and OD+H reactive collisions using the adiabatic potential energy surface by Rogers et al. [J. Phys. Chem. A 2000, 104, 2308] Special attention has been paid to the calculations and discussion of the state resolved integral and differential cross sections and the product state distributions. In addition, the intramolecular isotopic branching ratio has been determined. The results revealed that the OD + H is the favored product channel and the product OH has the same quantum number v as the reactant HD. For low collision energy, the product angular distributions concentrate in the backward region being consistent with a rebounding mechanism. In the case of higher collision energy, the stripping collisions with larger impact parameters tend to produce sideways and forward scatterings, especially for the HD vibrationally excited state. The cross section and intramolecular isotopic branching ratio are in agreement with the previous theoretical results. A cartoon depiction collision model is built and works well for our calculation results.
Language英语
WOS IDWOS:000360415400001
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146502
Collection中国科学院大连化学物理研究所
Affiliation1.Shandong Normal Univ, Sch Phys & Elect, Jinan 250014, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Jing,Gao, Shou-Bao,Wu, Hui,et al. State-to-State Quantum Dynamics of Reactions O(P-3) + HD (v=0-1, j=0) -> OH plus D and OD plus H: Reaction Mechanism and Vibrational Excitation[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015,119(34):8959-8970.
APA Zhang, Jing,Gao, Shou-Bao,Wu, Hui,&Meng, Qing-Tian.(2015).State-to-State Quantum Dynamics of Reactions O(P-3) + HD (v=0-1, j=0) -> OH plus D and OD plus H: Reaction Mechanism and Vibrational Excitation.JOURNAL OF PHYSICAL CHEMISTRY A,119(34),8959-8970.
MLA Zhang, Jing,et al."State-to-State Quantum Dynamics of Reactions O(P-3) + HD (v=0-1, j=0) -> OH plus D and OD plus H: Reaction Mechanism and Vibrational Excitation".JOURNAL OF PHYSICAL CHEMISTRY A 119.34(2015):8959-8970.
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