High-level analytical potential-energy-surface-based dynamics of the OH<sup>−</sup> + CH<sub>3</sub>CH<sub>2</sub>Cl S<sub>N</sub>2 and E2 reactions in full (24) dimensions
András B. Nacsa, Csenge Tokaji, Gábor Czakó
Abstract
We report a full-dimensional ab initio analytical potential energy surface and a detailed dynamics investigation for the multi-pathway OH − + CH 3 CH 2 Cl reaction.
Topics & Concepts
Energy (signal processing)Atomic physicsPotential energy surfaceChemistryPhysicsPhysical chemistryAnalytical Chemistry (journal)MoleculeOrganic chemistryChromatographyQuantum mechanicsAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesQuantum, superfluid, helium dynamics