Relativistic coupled-cluster calculations for the molecular properties of AlX⁺ (X: F, Cl, Br, I, At and Ts) ions

Abstract In this article, the molecular permanent electric dipole moments and components of static dipole polarizabilities for the electronic ground state of singly charged aluminum monohalides are reported. The coupled-cluster method by considering single and double excitations (CCSD) together with relativistic Dyall basis sets have been used to carry out these molecular property calculations. The contribution from triple excitations are incorporated through perturbative triples (CCSD(T)). The results from a series of progressively larger basis sets are extrapolated to the complete basis set limit. Further, the role of correlation and relativistic effects, and also the effect of augmentation over the considered basis sets on the valence molecular properties are studied. Our results are compared with those available in the literature.