Calculation of potential curves for the $X^2 \Sigma_{u}^+$ and $A^2 \Sigma_{g}^+$ states of Be$_{2}^+$ : Existence of a double minimum

ORAL

Abstract

We report \textit{ab initio} calculations performed on the ground $X^2 \Sigma_{u}^+ $ and $A^2 \Sigma_{g}^+$ states of the Be$_{2}^+$ dimer. We have analyzed the ground $X^2 \Sigma_{u}^+ $ state and predict the location of all bound vibrational levels. We have also found two local minima, separated by a large barrier, in the otherwise expected repulsive $A^2 \Sigma_{g}^+$ state. Bound vibrational levels have been calculated for both wells. Spectroscopic constants, Frank-Condon factors, transition dipole moments and lifetimes of these levels have also been calculated. For the \textit{ab initio} calculations we have used a full valence CI , taking into account core-core and core-valence correction separately. We have also predicted some of the long-range van der Waals coefficients by extrapolating our \textit{ab initio} data at large separations.

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Authors

  • Sandipan Banerjee

    • Dept. of Physics, University of Connecticut, Storrs, CT 06269

  • John Montgomery

    • University of Connecticut Storrs
    • Dept. of Physics, University of Connecticut, Storrs, CT 06269

  • Jason Byrd

    • University of Connecticut Storrs
    • Dept. of Physics, University of Connecticut, Storrs, CT 06269

  • Harvey Michels

    • Dept. of Physics, University of Connecticut, Storrs, CT 06269

  • Robin C\^ot\'e

    • University of Connecticut
    • Department of Physics, University of Connecticut, 2152 Hillside Rd., Storrs CT 06269-3046, USA
    • University of Connecticut Storrs
    • Dept. of Physics, University of Connecticut, Storrs, CT 06269