Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO 2 reaction

Abstract

We report a chemically accurate global potential energy surface for the HOCO system based on high-level ab initio calculations at ∼35 000 points. The potential energy surface is shown to reproduce important stationary points and minimum energy paths. Quasi-classical trajectory calculations indicated a good agreement with experimental data. © 2012 American Institute of Physics.