Communication: A Chemically Accurate Global Potential Energy Surface for the HO + CO → H + CO₂ Reaction
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.
J. Li et al., "Communication: A Chemically Accurate Global Potential Energy Surface for the HO + CO → H + CO₂ Reaction," Journal of Chemical Physics, American Institute of Physics (AIP), Jan 2012.
The definitive version is available at http://dx.doi.org/10.1063/1.3680256
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