Theoretical approach to the O(1D) + H2O(X 1A1) reaction: ab initio potential energy surface and quasiclassical trajectory dynamics study

Abstract

An ab initio study of the ground potential energy surface (1A) of the O(1D)+H2O system was carried out. For this study, the second- and fourth-order Moller-Plesset methods and the 6-311G(3d2 f, 3p2d) basis set were used. Reactants, products, ten saddle points, and two minima were characterized. Overall, significant results were obtained.