Stereodynamics study of the reaction of O(³P) with CH₄(v = 0, j = 0).
A new London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES) is used in the O + CH(4) --> OH + CH(3) reaction via the quasiclassical trajectory method (QCT). Comparing with the experiments and the former ab initio calculations, the new LEPS PES describes the actual potential energy surface of the O + CH(4) reaction successfully. The four polarization dependent "generalized" differential cross sections (PDDCS) are presented in the center of mass frame. In the meantime, the distribution of dihedral angle [P(phi(r)), the distribution of angle between k and j' (P(theta(r))] and the angular distribution of product rotational vectors in the form of polar plots in theta(r) and phi(r) (P(theta(r), phi(r)) are calculated. The isotope effect for the reactions O + CD(4) is also calculated. These results are in good agreement with the experiments.
Liu
Yufang
Y
Department of Physics, Henan Normal University, Xinxiang 453007, China.
Gao
Yali
Y
Department of Physics, Henan Normal University, Xinxiang 453007, China.
Zhai
Hongsheng
H
Department of Physics, Henan Normal University, Xinxiang 453007, China.
Shi
Deheng
D
Department of Physics, Henan Normal University, Xinxiang 453007, China.
Sun
Jinfeng
J
Department of Physics, Henan Normal University, Xinxiang 453007, China.
D004735:Energy Transfer; D008697:Methane / Q000737:chemistry*; D008956:Models, Chemical; D055601:Organic Chemistry Phenomena; D010100:Oxygen / Q000737:chemistry*; D013816:Thermodynamics
D008697:Methane; D010100:Oxygen