A five-dimensional quantum dynamics study of the F(P-2)+CH4 reaction

	A five-dimensional quantum dynamics study of the F(P-2)+CH4 reaction
	Chu, Tianshu 1,2; Han, Keli 1; Espinosa-Garcia, Joaquin 3
刊名	journal of chemical physics
	2009-12-28
卷号	131 期号:24
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
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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000273217000027
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/141284]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 GB/T 7714	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).
APA	Chu, Tianshu,Han, Keli,&Espinosa-Garcia, Joaquin.(2009).A five-dimensional quantum dynamics study of the F(P-2)+CH4 reaction.journal of chemical physics,131(24).
MLA	Chu, Tianshu,et al."A five-dimensional quantum dynamics study of the F(P-2)+CH4 reaction".journal of chemical physics 131.24(2009).