Affiliation:
1. Universiti Sains Malaysia
2. RIKEN Nishina Centre
Abstract
The Density Functional Theory method was employed to investigate the electronic structure and muonium hyperfine interaction of muonium trapped near carbon atom labelled as '5' in cytosine nucleobase. Eighteen different basis sets in combination with B3LYP functional were examined in geometry optimization calculations on the muoniated radical. There are significant quantitative differences in the calculated total energy. The employment of basis set that does not include polarization function produces an optimized structure with high total energy. The 6-311++G(d,p) basis set yielded the lowest total energy as compared to other basis sets. The bond order of muonium trapped at C5 atom is in the range of 0.841 to 0.862. The 6-31G basis set produced the muonium Fermi contact coupling constant that is the closest to the experimental value.
Publisher
Trans Tech Publications, Ltd.
Subject
Mechanical Engineering,Mechanics of Materials,General Materials Science
Reference18 articles.
1. K. Nagamine, Introductory Muon Science, Cambridge University Press, (2003).
2. D.C. Walker, Muon and Muonium Chemistry, Cambridge University Press, (1983).
3. S. Han, K. Wang, M. Willis, L. Nuccio, F.L. Pratt, J.S. Lord, JK.J. Thorley, J. Anthony, A.J. Drew, S. Zhang, L. Schulz, Muonium avoided level crossing measurement of electron spin relaxation rate in a series of substituted anthradithiophene based molecules, Synth. Metals 208 (2015) 39-42.
4. J.S. Möller, P. Bonfà, D. Ceresoli, F. Bernardini, S.J. Blundell, T. Lancaster, R. De Renzi, N. Marzari, I. Watanabe, S. Sulaiman, M.I. Mohamed-Ibrahim, Playing quantum hide-and-seek with the muon: localizing muon stopping sites, Phys. Scr. 88 (2013) 068510.
5. S. Sulaiman, First Principles Investigation of Electronic Structures and Hyperfine Properties of Semiconductors and High Critical Transition Temperature Superconductors, PhD Thesis, (1992).
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