Quasiclassical trajectory study on the integral cross-section and stereodynamics information of the reaction O(1D) + H2 (v = 0, j = 0) → OH + H
TIANYUN CHENa, NINGJIU ZHAOa,b, WEIPING ZHANGa,*, DONGJUN WANGb and XINQIANG WANGc
aSchool of Materials Science and Engineering, Dalian University of Technology, Dalian 116024, China
bDepartment of Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066600, China
cCollege of Physics, Chongqing University, Chongqing 400044, China
*Corresponding author. E-mail: email@example.com
MS received 5 March 2010; revised 28 September 2010; accepted 6 January 2011
Abstract. Integral cross-section and stereodynamics study of the reaction O(1D) + H2 (v = 0, j = 0) ® OH + H is undertaken using the quasiclassical trajectory (QCT) method for the collision energy is in the large length of 1.3 to 43 kcal/mol using Dobbyn and Knowles (DK) surface, and the obtained results are compared with those available from earlier available calculated results on the BR surface. The integral cross sections obtained from the quasiclassical trajectory method are in good agreement with those of Chebyshev wave packet method for collision energies above 0.2 eV.We also investigated the vector correlations and polarized dependent differential cross sections (PDDCS) at different collision energies. It is demonstrated that the alignment and state distribution significantly decrease with increase in the collision energy.
Graphical Abstract. For the title reaction, with the increase of collision energy, the forward scattering becomes stronger than the backward scattering.
Keywords. Polarization dependent differential cross-section (PDDCS); vector correlation; quasiclassical trajectory method; stereodynamics; integral cross section.