Theoretical study of the bonding in Mn+-RG complexes and the transport of M~(n+) through rare gas (M=Ca, Sr, and Ra; n=1 and 2; and RG=He–Rn)

摘要

We present high level ab initio potential energy curves for the M~(n+)-RG complexes, where n=1 and2; RG=He–Rn; and M=Ca, Sr, and Ra. Spectroscopic constants have been derived from thesepotentials and are compared with a wide range of experimental and previous theoretical data, andgood agreement is generally seen. Large changes in binding energy, De, and bond length, Re,between M~(+)–He, M~(+)–Ne, and M~(+)–Ar, also found previously in the analogous Ba+-RG complexesM. F. McGuirk et al., J. Chem. Phys. 130, 194305 (2009), are identified and the causeinvestigated; the results shed light on the previous Ba~(+)-RG results. These unusual trends are notobserved for the dicationic complexes, which behave in a fashion similar to the isoelectronic alkalimetal ion complexes. The potentials have also been employed to calculate transport coefficients forMn+ moving through a bath of rare gas (RG) atoms.