Integrals for relativistic nonadiabatic energies of H₂ in exponential basis

2024/01/23 by Krzysztof Pachucki, Pachucki, Krzysztof, Jacek Komasa +1
Earth and Planetary Sciences · Physics and Astronomy · #Atmospheric Ozone and Climate #Atomic and Molecular Physics #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Solar and Space Plasma Dynamics

paper · pdf · doi:10.48550/arxiv.2401.12795

openalex publication_date 2024/01/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Accurate predictions for hydrogen molecular levels require the treatment of electrons and nuclei on an equal footing. While nonrelativistic theory has been effectively formulated this way, calculation of relativistic and quantum electrodynamic effects using an exponential basis with explicit correlations that ensure well-controlled numerical precision is much more challenging. In this work, we derive a complete set of integrals for the relativistic correction and demonstrate their application to several of the lowest rovibrational levels. Together with similar advancements for quantum electrodynamic corrections, this will improve the accuracy beyond 10^-9 and hopefully explain discrepancies with recent experimental values.

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