The lowest energy [formula omitted] and [formula omitted] excited states of the MgNe van der Waals molecule

Abstract

We report ab initio calculations of the lowest 3Π and 3Σ+ excited states of the MgNe van der Waals molecule correlating with Mg(3s3p3P0,1,2)+Ne(2p61S0). The spin–orbit multiplet potential curves of these states were estimated using the atomic spin–orbit coupling constant. Because of spin–orbit induced Σ/Π mixing, an extremely shallow potential curve is found for the lowest 3Π0− level (D0≈3 cm−1), perhaps explaining why we have been unable to prepare the Mg(3s3p3P0)·Ne(3Π0−) state experimentally. The van der Waals bonding in the Mg(3s3pπ)·RG(3Π) states is compared with that in the analogous Na(3pπ)·RG[2Π] and Al(3s23pπ)·RG[2Π] states.