Quantum wave packet calculation of the O(3P) + H2 reaction on the new potential energy surfaces for the two lowest states

Abstract

New accurate potential energy surfaces (PESs) for the lowest states (3A″ and 3A′) of the O(3P)+H2 reaction are proposed using an ab initio multireference configuration interaction method (MRCI) with Davidson correction and a large orbital basis set (aug-cc-pv5z). The many-body expansion procedure is employed to describe the analytical PES function. The topographical features of the new global PESs are presented and compared with previous surfaces. The quantum reaction scattering dynamics calculations are carried out over the collision energies range of 0.3–1.0eV on the new PESs. The integral cross-sections and rate coefficients for the title reaction were calculated. The calculated coefficients are lower than the experimental ones at the low temperature.