We develop a full-dimensional analytical potential energy surface (PES) for the OH + C2H6 reaction using the Robosurfer program system, which automatically (1) selects geometries from quasi-classical trajectories, (2) performs ab initio computations using a CCSD(T)-F12/triple-zeta-quality composite method, (3) fits the energies utilizing the permutationally-invariant monomial symmetrization approach, and iteratively improves the PES via steps (1)−(3). Quasi-classical trajectory simulations on the new PES reveal that hydrogen abstraction leading to H2O + C2H5 dominates in the collision energy range of 10−50 kcal/mol. The abstraction cross sections increase and the dominant mechanism shifts from rebound (small impact parameters and backward scattering) to stripping (larger impact parameters and forward scattering) with increasing collision energy as opacity functions and scattering angle distributions indicate. The abstraction reaction clearly favors side-on OH attack over O-side and the least-preferred H-side approach, whereas C2H6 behaves like a spherical object with only slight C−C-perpendicular side-on preference. Collision energy efficiently flows into the relative translation of the products, whereas product internal energy distributions show only little collision energy dependence. H2O/C2H5 vibrational distributions slightly/significantly violate zero-point energy and are nearly independent of collision energy, whereas the rotational distributions clearly blue-shift as collision energy increases.
We report benchmark ab initio stationary-point properties for the hydrogen-abstraction, hydrogen-substitution, and methyl-substitution pathways of the OH + CH4/C2H6 reactions.
We perform a systematic search in the transition-state (TS) and product-channel complex (MIN) regions of the multi-channel OH + glycine → H2O + H2N-CH-COOH (CH)/HN-CH2-COOH (NH)/H2N-CH2-COO (COOH) reactions. Geometry optimizations...
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