Spin−Orbit Splittings in Mg+−Neutral Complexes

Potential energy curves for the , A2Π1/2,3/2, and states of the Mg+−RG type complexes (where RG = Ar, Xe) were generated using relativistic spin−orbit configuration-interaction calculations based on effective core potentials. The anomalous behavior of the spin−orbit splitting of the A2Π state has been investigated and explained as an effect of the mixing of rare-gas valence pπ orbital into the Mg+ 3pπ orbital in the wave function of the complex. A similar mixing causes a different behavior for the Mg+−CO2 complex, and this has also been investigated.