Chemical bonds between noble metals and noble gases.: Ab initio study of the neutral diatomics NiXe, PdXe and PtXe

The lowest potential-energy curves are calculated for the species MXe, M=Ni, Pd, Pt. No bound states are found for NiXe. For PdXe the ground state is bound by 41.6 kJ/mol. The PtXe ground-state curve dissociates to an excited Pt(1S0) state but remains bound by 67.9 kJ/mol with respect to the Pt(3D3) ground state. Of this De value, 9.2 kJ/mol is due to the stabilization caused by spin–orbit coupling. The calculated quasirelativistic Pt–Xe distance is 242 pm. Both PdXe and PtXe are possible new gas-phase or matrix species.