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题名: Accuracy of the centrifugal sudden approximation in the H + CHD3 -> H-2 + CD3 reaction
作者: Zhang, Zhaojun1;  陈俊;  Liu, Shu;  Zhang, Dong H.
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-06-14
DOI: 10.1063/1.4881517
卷: 140, 期:22
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The initial state selected time-dependent wave packet method has been extended to calculate the coupled-channel reaction probabilities with total angular momentum J(tot) > 0 for the title reaction with seven degrees of freedom included. Fully converged integral cross sections were obtained for the ground and a number of vibrational excited initial states on a new potential energy surface recently constructed by this group using neural network fitting. As found from a previous study with the centrifugal sudden (CS) approximation, all these initial vibrational excitations investigated in this study enhance the reactivity considerably at a given collision energy, in particular the CH stretch excited state. The energy initially deposited in CH stretch motion is more effective than translational energy on promoting the reaction in the entire energy region, while for CH bending or CD3 umbrella excitations only at the high collision energy the vibrational energy becomes more effective. Our calculations also revealed that the accuracy of the CS approximation considerably deteriorates with the increase of J(tot), in particular on the threshold energy. The CS approximation underestimates the integral cross sections for all these initial states, albeit not very severely. In general, it works better at high collision energies and for vibrationally excited initial states, with the increase of integral cross section. (C) 2014 AIP Publishing LLC.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  QUANTUM SCATTERING CALCULATIONS ;  ROTOR TARGET MODEL ;  H+CH4 REACTION ;  REDUCED DIMENSIONALITY ;  REACTION DYNAMICS ;  CROSS-SECTIONS ;  RATE CONSTANTS ;  CHLORINE ATOM ;  SELECTIVITY
语种: 英语
WOS记录号: WOS:000337806100021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145887
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Zhang, Zhaojun,Chen, Jun,Liu, Shu,et al. Accuracy of the centrifugal sudden approximation in the H + CHD3 -> H-2 + CD3 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(22).
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