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State-to-State Mode Specificity in F + CHD3 -> HF/DF + CD3/CHD2 Reaction
Xie, Changjian1; Jiang, Bin2; Yang, Minghui3; Guo, Hua1
2016-08-25
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
Volume120Issue:33Pages:6521-6528
SubtypeArticle
AbstractThe F + CHD3 -> HF/DF + CD3/CHD2 reaction is studied using a state-to-state quasi-classical trajectory method on a recently developed ab initio based full-dimensional potential energy surface. Consistent with sudden vector projection model predictions, the HF/DF products are highly excited in both vibrational and rotational modes, while the CD3/CHD2 product internal excitation is mostly in the umbrella/out-of-plane mode. Furthermore, the C-H stretching vibration in the CHD3 reactant is found to behave as an active mode for the HF + CD3 channel, leading to additional excitation in the HF product but having almost no impact on CD3 vibrational state distributions. On the other hand, this mode acts as a spectator for the DF + CHD2 channel, exerting little influence on the DF and other CHD2 vibrational modes except an extra quantum excitation in the C-H stretching mode. The calculated vibrational state resolved differential cross sections are in good agreement with available experimental results at E-c = 9.00 kcal/mol.
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1021/acs.jpca.6b06450
WOS KeywordPOTENTIAL-ENERGY SURFACE ; CONTROLLING BIMOLECULAR REACTIONS ; BOND SELECTED REACTION ; TRANSITION-STATE ; REACTION DYNAMICS ; QUANTUM DYNAMICS ; F+CD4 REACTION ; CHEMICAL-REACTIONS ; BEND-EXCITATION ; PRODUCT PAIRS
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000382179300003
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Document Type期刊论文
Identifierhttp://ir.apm.ac.cn/handle/112942/9589
Collection理论与交叉研究部
Affiliation1.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
2.Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Peoples R China
3.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Key Lab Magnet Resonance Biol Syst,Wuhan Ctr Magn, Wuhan 430071, Peoples R China
Recommended Citation
GB/T 7714
Xie, Changjian,Jiang, Bin,Yang, Minghui,et al. State-to-State Mode Specificity in F + CHD3 -> HF/DF + CD3/CHD2 Reaction[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2016,120(33):6521-6528.
APA Xie, Changjian,Jiang, Bin,Yang, Minghui,&Guo, Hua.(2016).State-to-State Mode Specificity in F + CHD3 -> HF/DF + CD3/CHD2 Reaction.JOURNAL OF PHYSICAL CHEMISTRY A,120(33),6521-6528.
MLA Xie, Changjian,et al."State-to-State Mode Specificity in F + CHD3 -> HF/DF + CD3/CHD2 Reaction".JOURNAL OF PHYSICAL CHEMISTRY A 120.33(2016):6521-6528.
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