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

Abstract:

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 (C₃H₄N₂) and 1–methylimidazole (CH₃C₃H₃N₂). 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.

• Periodical: Applied Mechanics and Materials (Volume 749)
• Pages: 134-138
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.749.134
• Online since: April 2015
• Authors: Pek Lan Toh*, Sulaiman Shukri, Mohamed Ismail Mohamed Ibrahim, Lee Sin Ang
• Keywords: Density Functional Theory, Hyperfine Interactions, Imidazole Ring, Muonium

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