Modeling of intra- and intermolecular potentials

Abstract: Modeling of interactions between molecules is investigated by theoretical means within the NEMO model. The model is based on a partitioning of the interaction energy at the Hartree-Fock level into first- and second-order perturbation theory. The interaction energy is given as a sum of electrostatic, induction, repulsion, and dispersion energies. Both intra- and intermolecular interactions are included in the present version of the NEMO model and treated at the same level of approximation. The model has been used to study the influence of the repulsion on the structure and diffusion, the effect of cluster size on ion location, and to study the charge transferability from a reference conformation to a rotated one.