Authors: Bartolomei, Massimiliano; Hernandez, Marta, I; Campos-Martinez, Jose; Garcia-Arroyo, Esther; Hernandez-Rojas, Javier; Pirani, Fernando; Arteaga-Gutierrez, Kilian


Publication date: 2021/06/16

DOI: 10.1016/j.cplett.2021.138565

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