Density Functional Theory Studies of Electronic Structures and Hyperfine Interactions of Muonium in Imidazole

摘要

We carried out ab initio electronic structure calculations in the frameworks of the Density Functional Theory (DFT) to study the electronic structures and hyperfine interaction of muonium (Mu) in imidazole (C_3H_4N_2) and 1-methylimidazole (CH_3C_3H_3N_2). The local energy minima and hyperfine interactions of the Mu trapped at the three studies sites were determined by performing geometry optimization procedure. The results show the total energies for all three studied sites are close to one another. The Mu hyperfine interactions were also determined, with the corresponding values vary from 343.00 MHz to 471.28 MHz for the imidazole-Mu cluster, and from 380.21 MHz - 465.57 MHz to 475.93 MHz for the cluster of 1-methylimidazole-Mu, respectively.