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Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4
O + CH3
4.L. M. Raff, R. Komanduri, M. Hagan, and S. T. S. Bukkapatnam, Neural Networks in Chemical Reaction Dynamics (Oxford University Press, Oxford, 2012).
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A globally accurate full-dimensional potential energy surface (PES) for the OH + CH4 → H2O + CH3reaction is developed using the permutation invariant polynomial-neural network approach based on ∼135 000 points at the level of correlated coupled cluster singles, doubles, and perturbative triples level with the augmented correlation consistent polarized valence triple-zeta basis set. The total root mean square fitting error is only 3.9 meV or 0.09 kcal/mol. This PES is shown to reproduce energies, geometries, and harmonic frequencies of stationary points along the reaction path. Kinetic and dynamical calculations on the PES indicated a good agreement with the available experimental data.
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