The hybrid quantum mechanical and molecular mechanical simulations to clarify the role of solvent on the proton transfer mechanism which assists the methanol formation reaction in SCW was carried out. The fractional charge analysis have revealed that a drastic charge separation in the QM subsystem takes place at the TS, making the dipole moment much larger than the reactant. It was demonstrated that the real-space method reinforced by double grid was comparable in accuracy to the valence triple-zeta basis set in the LCAO approach.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry