Theoretical insight into stereodynamics of the O(1D) + H2 (v=0-3, j=0) → OH plus H reaction: A quasiclassical trajectory (QCT) study

In this work, the reaction O(D-1) + H-2 -> OH + H has been theoretically studied using the quasiclassical trajectory (QCT) method developed by Han and co-workers. All the quasiclassical trajectory calculations are performed on the DK (Dobbyn and Knowles) potential energy surface (PES). The vector correlation information on the reaction O(D-1) + H-2 -> OH + H has been obtained. It has been demonstrated that the product alignment is sensitive to the reactant vibrational quantum number (v) at collision energy of 19 kcal/mol. Moreover, with increasing the value of v, backward scattering becomes weaker and forward scattering becomes stronger. (C) 2009 Elsevier B. V. All rights reserved.