High-precision quantum dynamics of He2 over the b 3Πg–c electronic subspace by including non-adiabatic, relativistic, and QED corrections and couplings

Rácsai, Balázs and Jeszenszki, Péter and Margócsy, Ádám and Mátyus, Edit (2025) High-precision quantum dynamics of He2 over the b 3Πg–c electronic subspace by including non-adiabatic, relativistic, and QED corrections and couplings. THE JOURNAL OF CHEMICAL PHYSICS, 163. No. 081102. ISSN 0021-9606

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Abstract

Relativistic, quantum electrodynamics, and non-adiabatic corrections and couplings are computed for the b 3Πg and electronic states of the helium dimer. The underlying Born–Oppenheimer potential energy curves are converged to 1 ppm (1: 106) relative precision using a variational explicitly correlated Gaussian approach. The quantum nuclear motion is computed over the b 3Πg– (and B 1Πg– ⁠) 9-(12-)dimensional electronic-spin subspace coupled by non-adiabatic and relativistic (magnetic) interactions. The electron’s anomalous magnetic moment is also included; its effect is expected to be visible in high-resolution experiments. The computed rovibronic energy intervals are in excellent agreement with the available high-resolution spectroscopy data, including the rovibronic b 3Πg-state fine structure. Fine-structure splittings are also predicted for the levels, which have not been fully resolved experimentally, yet.

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