Abstract
In this theoretical work, we calculate molecular potential energy curves, spectroscopic constants and transition dipole moments for the ground and first excited electronic states (A2Πu) of alkaline-earth molecular ion We consider an ab initio multi-reference configuration interaction method using an aug-cc-pv5z Gaussian basis set and compare our results with those obtained by others. The comparison shows a very good agreement. In addition, we investigate the ion-atom elastic collisions for a wide range of energies including the isotopic effect. In close connections, we determine the scattering T-matrix elements for ground-state electronic potentials, which show divergent behavior at a particular energy, indicating the occurrence of scattering resonances. We find that the s-wave scattering length is positive for both ground-state potentials. We also study possible free-bound transitions and Franck–Condon overlap for our system.
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Schedule a callMore From: Journal of Physics B: Atomic, Molecular and Optical Physics
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