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题名: A five-dimensional quantum dynamics study of the F(P-2)+CH4 reaction
作者: Chu, Tianshu1, 2;  Han, Keli1;  Espinosa-Garcia, Joaquin3
关键词: angular momentum ;  atom-molecule reactions ;  fluorine ;  ground states ;  organic compounds ;  potential energy surfaces ;  reaction kinetics theory ;  reaction rate constants ;  resonant states ;  rotational-vibrational states
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2009-12-28
DOI: 10.1063/1.3273139
卷: 131, 期:24
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: By applying the semirigid vibrating rotor target (SVRT) model to the title reaction, five-dimensional wave packet quantum dynamics calculations have been carried out on the new potential energy surface PES-2006 [Espinosa-Garcia , J. Phys. Chem. A 111, 2761 (2007)]. The reaction probabilities have been calculated for total angular momentum J up to 105 to obtain the converged integral cross sections over a collision energy range of 0.01-0.345 eV. With the polyatomic system initially in its ground rovibrational state vertical bar 000 >>, no obvious resonance signature has been observed in the integral cross sections although it appears in the reaction probabilities for J <= 40. However, when the umbrella mode of the collision system is initially excited to nu(alpha 0)=1 level, vertical bar 001 >> state, there is resonance signature in both the reaction probabilities with J <= 55 and the integral cross sections. In addition, rate constants are calculated by Boltzmann averaging of the vertical bar 000 >> integral cross sections over collision energy and compared with both the previous kinetic calculations and the experimental measurements. A reasonable agreement has been achieved over the investigated temperature range of 180-400 K.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  ROTOR TARGET MODEL ;  HYDROGEN ABSTRACTION REACTION ;  POLYATOMIC REACTION ;  H+CH4 REACTION ;  F+CH4 REACTION ;  WAVE-PACKET ;  KINETICS ;  EXCITATION ;  RESONANCE
语种: 英语
WOS记录号: WOS:000273217000027
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141284
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, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.Qingdao Univ, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China
3.Univ Extremadura, Dept Quim Fis, E-06071 Badajoz, Spain

Recommended Citation:
Chu, Tianshu,Han, Keli,Espinosa-Garcia, Joaquin. A five-dimensional quantum dynamics study of the F(P-2)+CH4 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2009,131(24).
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