One-electron energy spectra of heavy highly charged quasimolecules

TL;DR

This paper employs a generalized dual-kinetic-balance approach to calculate one-electron spectra of heavy homonuclear quasimolecules, providing detailed energy data and analyzing approximations for systems like lead and xenon dimers.

Contribution

It introduces a new method for solving the two-center Dirac problem with a finite basis set, enabling advanced perturbation theory including bound-state QED.

Findings

Calculated spectra for lead and xenon dimers across various internuclear distances.

Analyzed monopole approximation with different origin choices.

Provided energy data for ground and excited states of specific heavy quasimolecules.

Abstract

The generalized dual-kinetic-balance approach for axially symmetric systems is employed to solve the two-center Dirac problem. The spectra of one-electron homonuclear quasimolecules are calculated and compared with the previous calculations. The analysis of the monopole approximation with two different choices of the origin is performed. Special attention is paid to the lead and xenon dimers, Pb$^{82+}$-Pb$^{82+}$-e$^{-}$ and Xe$^{54+}$-Xe$^{54+}$-e$^{-}$, where the energies of the ground and several excited $\sigma$-states are presented in the wide range of internuclear distances. The developed method provides the quasicomplete finite basis set and allows for construction of the perturbation theory, including within the bound-state QED.