We apply second-order multireference Rayleigh-Schrödinger perturbation theory to obtain the adiabatic potential energy surface of the lowest quartet state and the excited state of and . Both trimers show a typical Jahn–Teller distortion in their state, which is analyzed in terms of relativistic Jahn–Teller effect theory. Linear, quadratic, and spin-orbit coupling terms are extracted from the ab initio results and used to generate simulated spectra for a direct comparison with laser-induced fluorescence and magnetic circular dichroism spectra of alkali-doped helium nanodroplets [Auböck et al, J. Chem. Phys. 129, 114501 (2008)].
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