Nature of M-Ng interaction in the MNg 4 2+ (M = Cu, Ag and Au; Ng = He and Ne) molecules: ab initio calculations

Quantum chemical calculations of the structure and stability of MNg (4) (2+) (M = Cu, Ag and Au; Ng = He and Ne) series at the CCSD(T) theoretical level are performed. The interaction mechanism is investigated using the natural bond orbital (NBO) and electron density analyses. The analyses of the electron density show the weak electrostatic interaction in the system.