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Rovibrational Computations for the He2 a 3Σu+ State Including Nonadiabatic, Relativistic, and QED Corrections
Ádám Margócsy1, Balázs Rácsai1, Péter Jeszenszki1
1MTA-ELTE Lendület 'Momentum' Molecular Quantum electro-Dynamics Research Group, Institute of Chemistry, Eötvös Loránd University, Pázmány Péter sétány 1/A, Budapest H-1117, Hungary.
Abstract:
A potential energy curve (PEC) accurate to a fraction of 1 ppm (1:106) is computed for the a 3Σu+ state of He2 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.
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