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

TL;DR

This paper presents relativistic quantum calculations of the electric dipole moments of singly charged aluminium monohalides, comparing different computational methods and basis sets to enhance understanding of their electronic properties.

Contribution

It introduces a relativistic configuration interaction approach for calculating molecular dipole moments, providing new data and analysis for aluminium monohalides.

Findings

Relativistic effects significantly influence dipole moment calculations.

Comparison between Dirac-Fock and configuration interaction results highlights electron correlation impacts.

Finite field method with quadruple zeta basis sets yields accurate dipole moments.

Abstract

In this work, we have studied the permanent electric dipole moments of singly charged aluminium monohalides in their electronic ground state, X$^2\Sigma$, 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.