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arxiv: 1206.1304 · v2 · pith:WWNGXQZYnew · submitted 2012-06-06 · ⚛️ physics.chem-ph · physics.atom-ph· physics.comp-ph

Ab initio potential curves for the X ²Sigma_u^+, A ²Pi_u and B ²Sigma_g^+ states of Ca₂^+

classification ⚛️ physics.chem-ph physics.atom-phphysics.comp-ph
keywords sigmastatescalculationscalculatedinitiomrcipotentialstate
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We report \textit{ab initio} calculations of the X $^2 \Sigma_{u}^+$, A $^2\Pi_u$ and B $^2 \Sigma_{g}^+$ states of the Ca$_{2}^+$ dimer. All electron CAS+MRCI calculations are performed for the X $^2 \Sigma_{u}^+$ and B $^2 \Sigma_{g}^+$ states, while valence CAS+MRCI calculations using an effective core potential are used to describe the A $^2\Pi_u$ state. A double well is found in the B $^2 \Sigma_{g}^+$ 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.

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