Ab initio MO-MD Simulations

Abstract

The classical molecular dynamics (MD) simulation method, which makes use of empirical potential functions, is widely used in many fields of chemistry, ranging from inorganic materials to biological systems. It is laborious and impractical, however, to construct empirical potential functions to describe bond breaking and bond formation for systems with many atoms. Instead of requiring such empirical potential functions to investigate chemical reactions, the method of direct dynamics can be applied, in which the energy and forces of the system are computed directly from a quantum mechanical treatment. Ab initio MO-MD method, which is the molecular dynamics method based on ab initio MO calculations, has been extended to be able to take account of many solvent molecules based on the hybrid QM/MM-vib approach. We apply this method to organic reactions in solution to get an insight into the reaction mechanisms.