Integrals for relativistic nonadiabatic energies of H$_2$ in exponential basis
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arXiv
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| Autores principales: | , |
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| Formato: | Preprint |
| Publicado: |
2024
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| Acceso en línea: | |
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| _version_ | 1866911763117637632 |
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| author | Pachucki, Krzysztof Komasa, Jacek |
| author_facet | Pachucki, Krzysztof Komasa, Jacek |
| contents | Accurate predictions for hydrogen molecular levels require the treatment of electrons and nuclei on an equal footing. While nonrelativistic theory has been effectively formulated this way, calculation of relativistic and quantum electrodynamic effects using an exponential basis with explicit correlations that ensure well-controlled numerical precision is much more challenging. In this work, we derive a complete set of integrals for the relativistic correction and demonstrate their application to several of the lowest rovibrational levels. Together with similar advancements for quantum electrodynamic corrections, this will improve the accuracy beyond $10^{-9}$ and hopefully explain discrepancies with recent experimental values. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_12795 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Integrals for relativistic nonadiabatic energies of H$_2$ in exponential basis Pachucki, Krzysztof Komasa, Jacek Chemical Physics Accurate predictions for hydrogen molecular levels require the treatment of electrons and nuclei on an equal footing. While nonrelativistic theory has been effectively formulated this way, calculation of relativistic and quantum electrodynamic effects using an exponential basis with explicit correlations that ensure well-controlled numerical precision is much more challenging. In this work, we derive a complete set of integrals for the relativistic correction and demonstrate their application to several of the lowest rovibrational levels. Together with similar advancements for quantum electrodynamic corrections, this will improve the accuracy beyond $10^{-9}$ and hopefully explain discrepancies with recent experimental values. |
| title | Integrals for relativistic nonadiabatic energies of H$_2$ in exponential basis |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2401.12795 |