Ab initio QED calculations in diatomic quasimolecules

TL;DR

This paper introduces a new ab initio method for calculating one-loop QED corrections in heavy diatomic quasimolecules, enabling precise energy level predictions for complex molecules.

Contribution

The paper develops a novel approach using partial-wave expansion and spherical coordinates to evaluate QED corrections in diatomic molecules, extending atomic physics techniques.

Findings

Calculated QED corrections for U2^{183+}, U-Pb^{173+}, and Bi-Au^{161+} quasimolecules.

Demonstrated the method's applicability to heavy diatomic systems.

Provided detailed energy level corrections for specific quasimolecules.

Abstract

We present a theoretical approach for ab initio calculations of the one-loop QED corrections to energy levels of heavy diatomic quasimolecules. This approach is based on the partial-wave expansion of the molecular wave and Green functions in the basis of monopole solutions, written in spherical coordinates. By using so generated molecular functions we employed the existing atomic-physics techniques to evaluate the self-energy and vacuum-polarization corrections. In order to illustrate the application of our method, we perform detailed calculations of the Dirac energy and QED corrections for the 1$\sigma_g$ ground state of homonuclear U$_2^{183+}$ as well as heteronuclear U-Pb$^{173+}$ and Bi-Au$^{161+}$ quasimolecules.