A Global<i>ab initio</i>Potential Energy Surface for F+H2HF+H

Abstract

A global three dimensional potential energy surface for the F+H2HF+H reaction has been developed by spline interpolation of about 15,000 symmetry-unique ab initio points, obtained from the multi-reference configuration interaction level with Davidson correction using the aug-cc-pV5Z basis set. In the entrance channel the spin-orbit coupling energy is also included.