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arXiv · 2208.03033

Evaluation of the Bethe logarithm: from atom to chemical reaction

Dávid Ferenc·Edit Mátyus
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Abstract

A general computational scheme for the (non-relativistic) Bethe logarithm is developed opening the route to `routine' evaluation of the leading-order quantum electrodynamics correction (QED) relevant for spectroscopic applications for small polyatomic and polyelectronic molecular systems. The implementation relies on Schwartz' method and minimization of a Hylleraas functional. In relation with electronically excited states, a projection technique is considered, which ensures positive definiteness of the functional over the entire parameter (photon momentum) range. Using this implementation, the Bethe logarithm is converged to a relative precision better than 1:10$^3$ for selected electronic states of the two-electron H$_2$ and H$_3^+$, and the three-electron He$_2^+$ and H+H$_2$ molecular systems. The present work focuses at nuclear configurations near the local minimum of the potential energy surface, but the computations can be repeated also for other structures.

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Dávid Ferenc, Edit Mátyus. 2023-01-08. Evaluation of the Bethe logarithm: from atom to chemical reaction. https://doi.org/10.1021/acs.jpca.2c05790

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