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Abstract
Semi-empirical interaction potentials are used to determine the stable site and the adsorption energy of diatomic (CO) or symmetric top (CH3F) molecules physisorbed on NaCl(100) surface. Within the approximation of harmonic molecular motions and rigid NaCl substrate, the adsorption energy is calculated and compared to experimental values deduced from thermodynamic measurements. The contribution of the electric interaction between the polar molecules and the ionic substrate is dominant since it represents 75% of the total energy.