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.
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).
