Many-body theory calculations of positron binding to parabenzoquinone
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866913691208777728 |
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| author | Gregg, S. K. Hofierka, J. Cunningham, B. Green, D. G. |
| author_facet | Gregg, S. K. Hofierka, J. Cunningham, B. Green, D. G. |
| contents | Positron binding in parabenzoquinone is studied using \textit{ab initio} many-body theory. The effects of electron-positron correlations including polarization, virtual positronium formation and positron-hole repulsion, as well as those of $π$ bonds, aromaticity, and lone electron pairs, are considered. The binding energy is calculated as 60$\pm$16 meV, considerably larger than the 0.0925 meV value inferred from recent scattering calculations of [G. Moreira and M. Bettega, {\emph{Eur.~Phys.~J.~D}} {\bf 78} (2024)], but substantially smaller than we find in benzene (148$\pm$26 meV). The positron contact density (lifetime) is calculated as 8.0$\times10^{-3}$ a.u. (2.48 ns), vs.~1.61$\times 10^{-2}$ a.u. (0.81 ns) in benzene. The decrease (increase) in binding (annihilation rate) in parabenzoquinone compared to benzene is ascribed to the loss of aromaticity: the electron density on the positive oxygen nuclei being relatively harder for the positron to probe compared to the aromatic rings in benzene. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2502_10327 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Many-body theory calculations of positron binding to parabenzoquinone Gregg, S. K. Hofierka, J. Cunningham, B. Green, D. G. Chemical Physics Atomic Physics Computational Physics Quantum Physics Positron binding in parabenzoquinone is studied using \textit{ab initio} many-body theory. The effects of electron-positron correlations including polarization, virtual positronium formation and positron-hole repulsion, as well as those of $π$ bonds, aromaticity, and lone electron pairs, are considered. The binding energy is calculated as 60$\pm$16 meV, considerably larger than the 0.0925 meV value inferred from recent scattering calculations of [G. Moreira and M. Bettega, {\emph{Eur.~Phys.~J.~D}} {\bf 78} (2024)], but substantially smaller than we find in benzene (148$\pm$26 meV). The positron contact density (lifetime) is calculated as 8.0$\times10^{-3}$ a.u. (2.48 ns), vs.~1.61$\times 10^{-2}$ a.u. (0.81 ns) in benzene. The decrease (increase) in binding (annihilation rate) in parabenzoquinone compared to benzene is ascribed to the loss of aromaticity: the electron density on the positive oxygen nuclei being relatively harder for the positron to probe compared to the aromatic rings in benzene. |
| title | Many-body theory calculations of positron binding to parabenzoquinone |
| topic | Chemical Physics Atomic Physics Computational Physics Quantum Physics |
| url | https://arxiv.org/abs/2502.10327 |