Theoretical study of M(+)-RG and M(2+)-RG complexes and transport of M(+) through RG (M = Be and Mg, RG = He-Rn).

Abstract

We present high level ab initio potential energy curves for the M(n+)-RG complexes, where n = 1, 2, RG = rare gas, and M = Be and Mg. Spectroscopic constants have been derived from these potentials, and they generally show very good agreement with the available experimental data. The potentials have also been employed in calculating transport coefficients… (More)
DOI: 10.1021/jp103836t

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