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Determination Of An Ethane Intermolecular Potential Model For Use In Molecular Simulations From Ab Initio Calculations, Richard L. Rowley, Tapani A. Pakkanen, Yan Yang

Faculty Publications

Counterpoise-corrected, supermolecule, ab initio energies obtained at the MP2/6-311+G(3df, 2pd) level were computed for 22 different relative orientations of two ethane molecules as a function of the separation distance between the molecular centers. These energies were used to regress the parameters in several simple, analytical, interatomic or site-site models that can be used for implementation in molecular simulations. Sensitivity analysis indicated that the inter molecular potential surface is insensitive to the C-C interactions and that the parameters in the C-C model are coupled and unobtainable from the dimer energies. Representation of the potential surface can be made in terms of …