Basis Set Effects in Density Functional Theory Calculation of Muoniated Cytosine Nucleobase

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.

• Periodical: Key Engineering Materials (Volume 860)
• Pages: 282-287
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.860.282
• Online since: August 2020
• Authors: Wan Nurfadhilah Zaharim, Sulaiman Shukri*, Saidah Sakinah Mohd Tajudin, Siti Nuramira Abu Bakar, Nur Eliana Ismail, Harison Rozak, Isao Watanabe
• Keywords: B3LYP, Basis Set, Cytosine, Density Functional Theory, DNA, Hyperfine Interaction

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