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Optics and Spectroscopy, 2023 Volume 131, Issue 8, Pages 1033–1038 (Mi os1412)

Spectroscopy and physics of atoms and molecules

Relativistic calculations of the potential energy curve and QED-corrections for the ground state of the CO molecule

N. K. Dulaevab, I. I. Tupitsyna, D. P. Usova, A. M. Ryzhkovab, V. M. Shabaevab

a Saint Petersburg State University, St. Petersburg, Russia
b The Petersburg Nuclear Physics Institute, The National Research Center "Kurchatov Institute", Gatchina, Russia

Abstract: A non-empirical relativistic calculation of the potential energy curve of the ground $X^1\Sigma^+$ state of the carbon monoxide (CO) molecule in the internuclear distances range $R_{AB}\in$[0.5, 30.0] a.u. is performed. The calculation is carried out by the multireference configuration-interaction method in the basis of the Dirac–Fock–Sturm orbitals. For the entire specified range of distances, multi-electron quantum-electrodynamic corrections to the CO energy are calculated by the method of the model Lamb shift operator. The contributions of the quantum electrodynamic corrections to the value of the equilibrium internuclear distance $R_{AB}^e$, the dissociation energy $D_e$ and the vibrational constant $\omega_e$ of the CO molecule are obtained.

Keywords: relativistic effects, correlation effects, quantum-electrodynamics corrections, carbon monoxide.

Received: 20.07.2023
Revised: 30.07.2023
Accepted: 30.07.2023

DOI: 10.61011/OS.2023.08.56292.5440-23



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