An ab initio study of the CrHe diatomic molecule: the effect of van der Waals distortion on a highly magnetic multi-electron system

Abstract

The interaction between He and Cr is investigated by means of post-Hartree–Fock molecular orbital theory. We analyze the influence of the van der Waals forces on the complex electronic structure of the chromium atom, starting with its septet manifold and cover the first few electronically excited states up to 30 000 cm⁻¹. For the sake of a direct comparison with ongoing experiments on Cr-doped helium nanodroplets we extend our analysis to selected states of the quintet manifold in order to explain a non-radiating relaxation from y ⁷P^o to z ⁵P^o.