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Quantum reaction dynamics of the C(D-1) + H-2(D-2) -> CH(D) plus H(D) on a new potential energy surface
Sun, Zhaopeng1; Zhang, Chunfang2; Lin, Shiying1; Zheng, Yujun1; Meng, Qingtian3; Bian, Wensheng2
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2013-07-07
DOI10.1063/1.4811844
Volume139Issue:1
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY SURFACE ; CD/CH BRANCHING RATIO ; REAL WAVE-PACKETS ; SCATTERING CALCULATIONS ; H-2 ; ABSORPTION ; SYSTEM ; ATOMS ; SPECTROSCOPY ; EVOLUTION
AbstractThe gas-phase reaction dynamics for the C(D-1) + H-2(D-2) -> CH(D) + H(D) is investigated on a new ab initio potential energy surface (PES). The initial state-specified integral cross section and rate constant are obtained using the Chebyshev real wave packet method; the low-lying vibrational energy levels are also calculated on this new PES using Lanczos algorithm. The vibrational energy levels agree well with the experimental data and are superior to Bussery-Honvault-Honvault-Launay [B. Bussery-Honvault, P. Honvault, and J.-M. Launay, J. Chem. Phys. 115, 10701 (2001)] surfaces' results. The reaction probabilities display oscillatory structure due to the numerous long-lived resonances supported by the deep potential well. The rate constants show nearly temperature independence at the range of 100 K-350 K. (C) 2013 AIP Publishing LLC.
Language英语
WOS IDWOS:000321716400018
Citation statistics
Cited Times:20[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137991
Collection中国科学院大连化学物理研究所
Affiliation1.Shandong Univ, Sch Phys, Jinan 250100, Peoples R China
2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
3.Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China
Recommended Citation
GB/T 7714
Sun, Zhaopeng,Zhang, Chunfang,Lin, Shiying,et al. Quantum reaction dynamics of the C(D-1) + H-2(D-2) -> CH(D) plus H(D) on a new potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2013,139(1).
APA Sun, Zhaopeng,Zhang, Chunfang,Lin, Shiying,Zheng, Yujun,Meng, Qingtian,&Bian, Wensheng.(2013).Quantum reaction dynamics of the C(D-1) + H-2(D-2) -> CH(D) plus H(D) on a new potential energy surface.JOURNAL OF CHEMICAL PHYSICS,139(1).
MLA Sun, Zhaopeng,et al."Quantum reaction dynamics of the C(D-1) + H-2(D-2) -> CH(D) plus H(D) on a new potential energy surface".JOURNAL OF CHEMICAL PHYSICS 139.1(2013).
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