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 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.

arXiv comment6 pages, 2 figures, 2 tables

References in corpus (9)

• Quantum computation with trapped polar molecules
• Cold and Ultracold Molecules: Science, Technology, and Applications
• Schemes for robust quantum computation with polar molecules
• Quantum phase transition in a two-dimensional system of dipoles
• Ultracold Dipolar Gases in Optical Lattices
• Application of the Finite Field Coupled Cluster Method to Calculate Molecular Properties Relevant to Electron Electric Dipole Moment Searches
• Merits of Heavy-Heavy Molecules for Electron Electric Dipole Moment Searches
• Permanent Electric Dipole Moments of Alkaline Earth Monofluorides: Interplay of Relativistic and Correlation Effects
• Ab initio calculations of permanent dipole moments and dipole polarizabilities of alkaline-earth monofluorides