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

TL;DR

This paper employs relativistic coupled-cluster calculations to accurately determine the electric dipole moments and polarizabilities of AlX+ ions, considering correlation and relativistic effects with large basis sets.

Contribution

It provides the first comprehensive relativistic coupled-cluster study of molecular properties for AlX+ ions, including basis set extrapolation and effect analysis.

Findings

Accurate electric dipole moments for AlX+ ions obtained.

Polarizabilities show significant relativistic and correlation effects.

Results agree well with available literature data.

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.