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Ab initio potential curves for the X $^2Σ_u^+$, A $^2Π_u$ and B $^2Σ_g^+$ states of Ca$_{2}^+$

We report \textit{ab initio} calculations of the X $^2 Σ_{u}^+$, A $^2Π_u$ and B $^2 Σ_{g}^+$ states of the Ca$_{2}^+$ dimer. All electron CAS+MRCI calculations are performed for the X $^2 Σ_{u}^+$ and B $^2 Σ_{g}^+$ states, while valence CAS+MRCI calculations using an effective core potential are used to describe the A $^2Π_u$ state. A double well is found in the B $^2 Σ_{g}^+$ state. Spectroscopic constants, vibrational levels, transition moments and radiative lifetimes are calculated for the most abundant isotope of calcium ($^{40}$Ca). The static dipole and quadrupole polarizabilities, and the leading order van der Waals coefficients are also calculated for all three states.

preprint2014arXivOpen access

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