Computational Studies of Electronic Structures and Hyperfine Interactions of Muonium in Tetraphenylgermane

Abstract

The equilibrium structure of muoniatedtetraphenylgermane (GePh4Mu) was studied using the first principle Density Functional Theory (DFT) method. Three muonium (Mu) trapping sites were considered, namelyortho,meta, andparapositions on one of the phenyl rings. Geometry optimization procedure was utilized to determine the local energy minimum for all the systems. The total energies corresponding to Mu at the three positions are very similar to each other. For themetacase, the corresponding energy is higher than the other two sites by only about 0.03 eV. The hyperfine parameters of Mu were also calculated. The Mu isotropic hyperfine coupling constants were found to be 441.85 MHz, 449.80 MHz, and 439.01 MHz for theortho,meta, andparacases, respectively. The anisotropic value was calculated to be very small.