Ab initio potential curves for the X $^2 Σ_{u}^+$ and B $^2 Σ_{g}^+$ states of Be$_{2}^+$: Existence of a double minimum

Details Ab initio potential curves for the X $^2 Σ_{u}^+$ and B $^2 Σ_{g}^+$ states of Be$_{2}^+$: Existence of a double minimum Ab initio potential curves for the X $^2 Σ_{u}^+$ and B $^2 Σ_{g}^+$ states of Be$_{2}^+$: Existence of a double minimum

2010-06-18

arxiv.org/abs/1006.3818v1

Physics

Chemical Physics

4 pages, 4 figures. Submitted to Chemical Physics Letters

Scientific paper

We report ab initio calculations of the X $^2 \Sigma_{u}^+ $ and B $^2 \Sigma_{g}^+$ states of the Be$_{2}^+$ dimer. Full valence configuration interaction calculations were performed using the aug-cc-pVnZ basis sets and the results were extrapolated to the CBS limit. Core-core, core-valence effects are included at the CCSDT/MTsmall level of theory. Two local minima, separated by a large barrier, are found in the expected repulsive B $^2 \Sigma_{g}^+$ state. Spectroscopic constants have been calculated and good agreement is found with the recent measurements of Merritt et al. Bound vibrational levels, transition moments and lifetimes have also been calculated.

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