Abstract

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This talk shows how atom-atom non-bonded interactions can be calculated from first principles in terms of exchange (repulsion) and dispersion (induced dipole – induced dipole interactions). A simple semi empirical equation is then applied to the overall energy profile. The accuracy of the potential is then demonstrated by calculating the sublimation energy of hydrocarbon molecular crystals and comparing these with observation. Excellent coloration is then observed. Further improvements to the potential are proposed. The potential is then used with great sucess to predict the barriers to rotation about a single bond for a range of hydrocarbons.