Relativistic calculations of molecular electric dipole moments of singly charged aluminium monohalides

Abstract

In this work, we have studied the permanent electric dipole moments of singly charged aluminum monohalides in their electronic ground state, , using Kramers-restricted relativistic configuration interaction method. We report our results from this method in the singles and doubles approximation with those of Dirac–Fock calculations. For our finite field computations, quadruple zeta basis sets were employed. We discuss the electron correlation trends that we find in our calculated properties and have compared our results with those from literature, wherever available.