Features of the potential energy surface for reactions of hydroxyl with formaldehyde

摘要: The authors use ab initio multiconfiguration self-consistent-field (MCSCF) and multireference configuration interaction (MRCI) methods to investigate the potential energy surface for reactions of hydroxyl radical with formaldehyde. appropriate minima, transition states, products hydrogen abstraction from formaldehyde OH addition carbon or oxygen are located at MCSCF level theory a double-{zeta} plus polarization (DZP) quality basis set. Dynamical correlation effects on energetics determined by single-point MRCI calculations stationary points also DZP