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 ~35000 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, vol. 136, no. 4, American Institute of Physics (AIP), Jan 2012.
The definitive version is available at https://doi.org/10.1063/1.3680256
Keywords and Phrases
Experimental data; Global potential energy surfaces; High-level ab initio calculations; HO-CO system; Minimum energy paths; Quasiclassical trajectories; Stationary points, Carbon dioxide; Potential energy surfaces, Quantum chemistry
International Standard Serial Number (ISSN)
Article - Journal
© 2012 American Institute of Physics (AIP), All rights reserved.
01 Jan 2012