2024
DOI: 10.20944/preprints202406.0205.v1
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Calculation of Low-Lying Electronic Excitations of Magnesium Monofluoride: How Well Do Coupled-Cluster Methods Work?

Marko Horbatsch

Abstract: Magnesium monofluoride is a polar molecule amenable to laser cooling which has caused renewed interest in its spectroscopy. In this work we consider the case of three low-lying electronic excitations, namely $\rm X \, {}^{2}\Sigma \to A \, {}^{2}\Pi, \ \to B \, {}^{2}\Sigma, \ \to C \,{}^{2}\Sigma$, using well developed quantum chemistry approaches, i.e., without reference to the spin-orbit splitting of the $\rm A \, {}^{2}\Pi$ states. Accurate experimental data for these transitions have been availabl… Show more

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