Rovibrational Computations for the He <sub>2</sub> a <sup>3</sup> Σ <sub>u</sub> <sup>+</sup> State Including Nonadiabatic, Relativistic, and QED Corrections
A potential energy curve (PEC) accurate to a fraction of 1 ppm (1:10<sup>6</sup>) is computed for the a <sup>3</sup>Σ<sub>u</sub><sup>+</sup> state of He<sub>2</sub> endowed with relativistic and QED corrections. The nuclear Schrödinger equation is solved on this PEC with diagonal Born-Oppenheimer and nonadiabatic mass corrections to obtain highly accurate rotational-vibrational levels. The computed rovibrational intervals and fine-structure splittings, spanning over several orders of magnitude in energy, are found to be in remarkable agreement with available high-resolution spectroscopy data.
Authors
- Péter Jeszenszki (ORCID: https://orcid.org/0000-0001-8696-6575)
- Balázs Rácsai (ORCID: https://orcid.org/0009-0003-6780-9138)
- Edit Mátyus
- Ádám Margócsy
Institutions
- Eötvös Loránd University (HU)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2026-02-25
- DOI
- https://doi.org/10.1021/acs.jctc.5c01855
- Primary Topic
- Quantum Chromodynamics and Particle Interactions
- Type
- article
- Field-Weighted Citation Impact
- 0.00