Rare gas-naphthalene interaction: Intermolecular potentials and clusters’ structures

The noncovalent intermolecular interaction of Helium, Neon and Argon with naphthalene is investigated for selected dimer configurations by means electronic structure calculations at the MP2C level theory exploiting complete basis set extrapolation techniques. An analytical formulation global potentials, based on simple efficient atom–atom expressions, also provided optimizing few physically meaningful parameters calculated benchmark energies. proper representation so obtained has been exploited to predict analyze energies structures low-lying minima in naphthalene-RgN (N = 1–8) clusters using Basin-Hopping Diffusion Monte Carlo approaches.