Intermolecular Potential Energy Surfaces and Bound State Calculations of Rg–CuF (Rg = Ar, Kr, Xe): Insights into the Nature of Noble Gas–Metal Bonding
High-precision two-dimensional intermolecular potential energy surfaces (PESs) for Rg–CuF (Rg = Ar, Kr, Xe) were constructed at the coupled-cluster singles and doubles with non-iterative triples [CCSD(T)] level by employing aug-cc-pVXZ (X = D, T, Q) basis sets, and the energies were extrapolated to the complete basis s...