A QM/MM simulation method applied to the solution of Li + in liquid ammonia
Abstract
A molecular dynamics simulation method based on combined quantum mechanical and classical potentials is proposed. This method computes the interactions between particles in a focus region, we call it "Hot Spot", at quantum chemical level within an affordable computational effort. Application to solution chemistry was examined by simulating Li + solvation in liquid ammonia. The new method yields a coordination number of 4 in contrast to 6 obtained from pair-potential simulation. Dynamical properties were found in agreement with the structural change of the solvation shell. The semi-empirical MNDO method was also tested within this approach, but proved inappropriate for the treatment of electrolyte solutions.
- Publication:
-
Chemical Physics
- Pub Date:
- November 1996
- DOI:
- 10.1016/0301-0104(96)00152-8
- Bibcode:
- 1996CP....211..313K