Quasi-classical trajectory study of the reaction H + FO → OH + F

Abstract

Quasi-classical trajectory (QCT) calculations are carried out for the reaction H + FO(0, 0) → OH + F on the adiabatic potential energy surface (PES) of the ground 3A″ triplet state [S. Gómez-Carrasco, L. González-Sánchez, A. Aguado, M. Paniagua, O. Roncero, M.L. Hernández, J.M. Alvarino, Chem. Phys. Lett. 383 (2004) 25]. The reaction probability for total angular momentum j = 0 has been calculated, and the integral cross sections as a function of collision energy have been presented. The calculated results with QCT are found to be well consistent with the new quantum mechanical wave packet results calculated by Chu et al. The product rotational alignments have also been calculated and the 〈 P 2 ( j ′ · k ) 〉 values are almost invariant with collision energies.