Quantum and quasi-classical dynamics of the OH + CO -> H + CO2 reaction on a new permutationally invariant neural network potential energy surface

摘要: A permutationally invariant global potential energy surface for the HOCO system is reported by fitting a larger number of high-level ab initio points using newly proposed permutation polynomial-neural network method. The small error (∼5 meV) indicates faithful representation over large configuration space. Full-dimensional quantum and quasi-classical trajectory studies title reaction were performed on this surface. While results suggest that differences between an earlier neural fits are small, discrepancies with state-to-state experimental data remain significant.