The Effect of Base-Pairing on the Shape Resonances of Nucleobases
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arXiv
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| Format: | Preprint |
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2026
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| author | J, Jishnu Narayanan S Tripathi, Divya Haritan, Idan Adhikary, Amitava Pandey, Bhawana Dutta, Achintya Kumar |
| author_facet | J, Jishnu Narayanan S Tripathi, Divya Haritan, Idan Adhikary, Amitava Pandey, Bhawana Dutta, Achintya Kumar |
| contents | In this work, we have studied the effect of base-pairing on the shape resonances of guanine and cytosine nucleobases. Among the seven π* resonances we identified in the guanine-cytosine (GC) anion radical, three were centered on cytosine, and the remaining were guanine-centered. Relative to the isolated bases, upon base pair formation, the cytosine resonances were red shifted, while the guanine-centered states showed an opposite trend - where their energy was blue shifted. In addition to the electronic interactions, geometric distortion and basis set superposition error plays a crucial role in the resonance positions and widths of the GC radical anion. The electronic interaction from the complementary base seems to have a larger effect on the stabilization of the anionic resonances than the surrounding environment. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_21378 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | The Effect of Base-Pairing on the Shape Resonances of Nucleobases J, Jishnu Narayanan S Tripathi, Divya Haritan, Idan Adhikary, Amitava Pandey, Bhawana Dutta, Achintya Kumar Chemical Physics In this work, we have studied the effect of base-pairing on the shape resonances of guanine and cytosine nucleobases. Among the seven π* resonances we identified in the guanine-cytosine (GC) anion radical, three were centered on cytosine, and the remaining were guanine-centered. Relative to the isolated bases, upon base pair formation, the cytosine resonances were red shifted, while the guanine-centered states showed an opposite trend - where their energy was blue shifted. In addition to the electronic interactions, geometric distortion and basis set superposition error plays a crucial role in the resonance positions and widths of the GC radical anion. The electronic interaction from the complementary base seems to have a larger effect on the stabilization of the anionic resonances than the surrounding environment. |
| title | The Effect of Base-Pairing on the Shape Resonances of Nucleobases |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2602.21378 |