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Towards phase transferable potential functions: Methodology and application to nitrogen

We describe a generalizable approach to the development of phase transferable effective intermolecular potentials and apply the method to the study of N2. The method is based on a polarizable shell model description of the isolated molecule and uses experimental data to establish the parameters. Consideration of the Ne dimer shows this to be a conceptual advance over point polarizability descriptions of atomic interaction. Our parametrization of N2 accurately describes not only the molecule’s electrostatic field (i.e., a practical representation of the molecular charge distribution) but also its response to electrical and mechanical stress (polarization and deformation). The purely intermolecular terms in our potential reflect shell‐shell interactions. These are parametrized by fitting properties of the low temperature solid phase of nitrogen. We derive a phase transferable potential able to account for the second virial coefficient of the gas phase, the pressure induced phase transition between nitrogen’...