Role of triple excitations in calculating different properties of Ba+

We carried out calculations of the energies, hyperfine structure constants, and electric-dipole transition amplitudes for the low-lying states of Ba+ in the framework of the relativistic linearized coupled-cluster single double and coupled-cluster single double (valence) triple methods. Taking into account that an iterative inclusion of the valence triples into consideration is a complicated and computationally demanding process, we study the effects of computational restriction on the final results. We also present a detailed study of various corrections to all calculated properties, and we use our results to formulate several broad rules that can be used in future calculations of the elements where experimental data are scarce and correct theoretical predictions are highly important.

Automated summary

In this study, calculations were conducted on the energies, hyperfine structure constants, and electric-dipole transition amplitudes for low-lying states of Ba+ using relativistic linearized coupled-cluster methods. The effects of computational restrictions on the final results were explored, and various corrections to the calculated properties were detailed to formulate broad rules for future calculations.