High-level analytical potential-energy-surface-based dynamics of the OH − + CH3CH2Cl SN2 and E2 reactions in full (24) dimensions

This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Andras B. Nacsa, Csenge Tokaji, Gabor Czako We develop a coupled-cluster full-dimensional global potential energy surface (PES) for the OH − + CH3CH2Cl reactive system, using the ROBOSURFER program package, which automatically samples configurations along PES-based trajectories as... The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Faraday Discuss. latest articles - February 21, 2024 Category: Chemistry Authors: Andras B. Nacsa Source Type: research