A novel moller-plesset perturbation based potential for determining the structural and dynamical properties of methane in silicate-1: a molecular dynamics study

Using quantum chemical calculations at the second-order Moller-Plesset perturbation (MP2) level with the 6-31 G* basis set a silicate-1/methane potential function model was developed. Ab initio calculations were performed at ~150 methane configurations generated inside three silicate-1 segments.