Abstract
The structure and relative stability of MuO2 and MuO2+ complexes as well as the muon binding to the primitive cell corresponding to β-oxygen is investigated by means of ab initio calculations employing large basis sets. A substantial enhancement of the stability of the bound forms is found in both isolated-molecule and condensed phases. The possible implications of the present findings regarding recent measurements of μSR relaxation rates in the condensed phases of oxygen are finally discussed.
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