A combined <i>ab initio</i> quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH₃Cl + Cl⁻ exchange reaction and gas phase protonation of polyethers

Abstract

Abstract We present an approach to couple ab initio quantum mechanical geometry optimiuzations with molecular mechanical optimizations, with the added capability to carry out molecular dynamics simulations of the systems to earch for new local minima. The approach is applied to the aqueous solution CH 3 Cl + Cl − exchange reaction and the gas phase protonation of polyethers.