Positron annihilation and binding in aromatic and other ring molecules
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arXiv
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| Auteurs principaux: | , , , , , , , , |
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| Format: | Preprint |
| Publié: |
2023
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| _version_ | 1866914824199340032 |
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| author | Arthur-Baidoo, E. Danielson, J. R. Surko, C. M. Cassidy, J. P. Gregg, S. K. Hofierka, J. Cunningham, B. Patterson, C. H. Green, D. G. |
| author_facet | Arthur-Baidoo, E. Danielson, J. R. Surko, C. M. Cassidy, J. P. Gregg, S. K. Hofierka, J. Cunningham, B. Patterson, C. H. Green, D. G. |
| contents | Annihilation spectra are presented for aromatic and heterocyclic ring molecules resolved as a function of incident positron energy using a trap-based positron beam. Comparisons with the vibrational mode spectra yield positron-molecule binding energies. Good to excellent agreement is found between the measured binding energies and the predictions of an \textit{ab initio} many-body theory that takes proper account of electron-positron correlations including virtual-positronium formation. The calculations elucidate the competition between permanent dipole moments and $π$ bonds in determining the spatial distribution of the bound-state positron density. The implications of these results and the role of multimode features in annihilation in these molecules, including Fermi resonances, are discussed. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2312_02779 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Positron annihilation and binding in aromatic and other ring molecules Arthur-Baidoo, E. Danielson, J. R. Surko, C. M. Cassidy, J. P. Gregg, S. K. Hofierka, J. Cunningham, B. Patterson, C. H. Green, D. G. Chemical Physics Atomic and Molecular Clusters Atomic Physics Computational Physics Quantum Physics Annihilation spectra are presented for aromatic and heterocyclic ring molecules resolved as a function of incident positron energy using a trap-based positron beam. Comparisons with the vibrational mode spectra yield positron-molecule binding energies. Good to excellent agreement is found between the measured binding energies and the predictions of an \textit{ab initio} many-body theory that takes proper account of electron-positron correlations including virtual-positronium formation. The calculations elucidate the competition between permanent dipole moments and $π$ bonds in determining the spatial distribution of the bound-state positron density. The implications of these results and the role of multimode features in annihilation in these molecules, including Fermi resonances, are discussed. |
| title | Positron annihilation and binding in aromatic and other ring molecules |
| topic | Chemical Physics Atomic and Molecular Clusters Atomic Physics Computational Physics Quantum Physics |
| url | https://arxiv.org/abs/2312.02779 |