A b i n i t i o calculations on the structure, stabilization, and dipole moment of benzene⋅⋅⋅Ar complex

Abstract

The potential energy surface (PES) of the benzene⋅⋅⋅Ar complex was investigated a b i n i t i o using the second‐order Moller–Plesset theory demonstrating the practical use of such calculations for these complexes. Among five structures studied, the highest symmetry C 6v structure for the Ar appeared to be most stable (stabilization energy: 429 cm−1; distance of molecular centers: 3.526 Å). The PES is much more isotropic than was found in previous papers using an empirical potential. The calculated intermolecular distance is in excellent agreement with recent high resolution measurements—also the dipole moment is in excellent agreement with known data.