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

Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D3FD00161J, Paper
Open Access Open Access
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...
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