\emph{Ab initio} potential curves for the ground and low-lying excited states in LiBe$^+$ and NaCa$^+$ molecular ions

POSTER

Abstract

We report accurate \textit{ab initio} calculations for the ground and low-lying excited states in LiBe$^+$ and NaCa$^+$ molecular ions. Valence multireference configuration interaction (MRCI) calculations were performed using complete active space self consistent field (CASSCF) orbitals. Spectroscopic constants and bound vibrational levels are calculated, as well as Franck-Condon factors and dipole-allowed electronic transition moment between appropriate states. The static dipole and quadrupole polarizabilities, along with long range expansion coefficients are also calculated. Preliminary results for the hyperfine structure in the lowest singlet and triplet states are also reported.

*Partially supported by The U.S. Department of Energy Office of Basic Sciences.

Authors

  • Di Shu

    • Department of Physics, University of Connecticut, Storrs, CT, 06269
  • Sandipan Banerjee

    • Department of Physics, University of Connecticut, Storrs, CT, 06269
  • John Montgomery

    • Department of Physics, University of Connecticut, Storrs, CT, 06269
  • Robin C\^ot\'e

    • Department of Physics, University of Connecticut, Storrs, CT, 06269