Atomic radii, Ionization Energies, and Polarizabilities of Heavy Atoms Au, At, and Ts and their Ions: Unveiling Relativistic Effects with ZORA and Schrödinger Hamiltonians

Abstract

This study investigates some of the atomic properties of heavy elements, namely Gold (Au), Astatine (At), and Tennessine (Ts), along with their ions (±1). Employing ZORA and Schrödinger Hamiltonians at the Hartree-Fock

 (HF) level, the analysis covers radii, ionization energies, and polarizabilities. The study explores the influence of basis set size using dyall.npz (n= D, T, Q). Results indicate good agreement of polarizabilities with experimental values in the relativistic case employing the dyall.4zp basis set. Radii also exhibit excellent agreement with other theoretical values in the relativistic scenario using dyall.npz basis sets. Noteworthy is the observation of p_3/2 spinor expansion in Astatine and Tennessine atoms due to relativistic effects, suggesting potential impacts on bond lengths in relevant molecules. Furthermore, this work introduces first-time calculations for properties related to astatine and tennessine ions, enriching the understanding of these heavy elements.