Self-consistent interaction potential for a molecule adsorbed on a dielectric surface: A symmetric top molecule on an ionic crystal

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Abstract
An iterative self-consistent determination of the long range interaction energy between an admolecule and a ionic crystal is performed within the scheme of local and response potentials and the definition of the generalized electric susceptibilities of the two partners. The multipolar (electrostatic+induction) contributions and the quantum (dispersion+empirical short range) terms are determined as a sum of interactions between the molecule and the atomic planes parallel to the surface, constituting the crystal. The discrete structure of each plane is described with an increasing accuracy by increasing the order of the Fourier expansion in the reciprocal planar lattice. A semianalytical expression of each contribution is given for a symmetric top molecule adsorbed on a NaCl surface as a function of the location of the center of mass and of the orientation of the molecule.