A theoretical investigation of the low-lying 1Σ+ states of the beryllium hydride ion BeH[sup +

Abstract

The adiabatic potential energy curves and their spectroscopic constants are reported for the beryllium hydride cation BeH+ in its ground and excited states of 1Σ+ symmetry. We have used an ab initio approach based on nonempirical pseudopotential, parametrized l-dependent polarization potentials and full configuration interaction calculations. For the ground and the first excited states, our spectroscopic constants are in good agreement with the available experimental and theoretical data. In addition, the permanent and transition dipole moments are determined for a wide interval of internuclear distances. The permanent dipole moment for 31Σ+ electronic state has shown a linear behavior, especially, at intermediate and large distances. The transition dipole moments between neighbor states have revealed many peaks located around the avoided crossing positions.