Potential for a novel μSR experiment — the results of an ab initio study

Predicted results for a novel muon spectroscopy experiment are described. The results come from ab initio density functional theory calculations of benzene and muonium, using the Projector Augmented Wave technique. The stable binding site for the muonium is evaluated from a total energy minimisation calculation. At this site the associated (bond stretching) vibrational frequency, Einstein coefficients and the isotropic hyperfine parameter are then calculated. It is found that the hyperfine parameter depends on the vibrational state, and so optical excitation of such states should now be detectable. This therefore opens up the possibility of muon vibrational spectroscopy.