Relativistic and quantum electrodynamics effects on NMR shielding tensors of Tl$X$ ($X$ = H, F, Cl, Br, I, At) molecules
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
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2024
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| _version_ | 1866913703726678016 |
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| author | Kozioł, Karol Aucar, I. Agustín Gaul, Konstantin Berger, Robert Aucar, Gustavo A. |
| author_facet | Kozioł, Karol Aucar, I. Agustín Gaul, Konstantin Berger, Robert Aucar, Gustavo A. |
| contents | Results of relativistic calculations of nuclear magnetic resonance shielding tensors ($σ$) for the thallium monocation (Tl$^+$), thallium hydride (TlH) and thallium halides (TlF, TlCl, TlBr, TlI, and TlAt) are presented as obtained within a four-component polarization propagator formalism and a two-component linear response approach within the zeroth-order regular approximation. Additionally, some quantum electrodynamical (QED) effects on those NMR shieldings are estimated. A strong dependence of $σ$(Tl) on the bonding partner is found, together with a very weak dependence of QED effects with them. In order to explain the trends observed, the excitation patterns associated with relativistic $ee$ (or paramagnetic-like) and $pp$ (or diamagnetic-like) contributions to $σ$ are analyzed. For this purpose, also the electronic spin-free and spin-dependent contributions are separated within the two-component zeroth-order regular approximation, and the influence of spin-orbit coupling on involved molecular orbitals is studied, which allows for a thorough understanding of the underlying mechanisms. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_07359 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Relativistic and quantum electrodynamics effects on NMR shielding tensors of Tl$X$ ($X$ = H, F, Cl, Br, I, At) molecules Kozioł, Karol Aucar, I. Agustín Gaul, Konstantin Berger, Robert Aucar, Gustavo A. Chemical Physics Results of relativistic calculations of nuclear magnetic resonance shielding tensors ($σ$) for the thallium monocation (Tl$^+$), thallium hydride (TlH) and thallium halides (TlF, TlCl, TlBr, TlI, and TlAt) are presented as obtained within a four-component polarization propagator formalism and a two-component linear response approach within the zeroth-order regular approximation. Additionally, some quantum electrodynamical (QED) effects on those NMR shieldings are estimated. A strong dependence of $σ$(Tl) on the bonding partner is found, together with a very weak dependence of QED effects with them. In order to explain the trends observed, the excitation patterns associated with relativistic $ee$ (or paramagnetic-like) and $pp$ (or diamagnetic-like) contributions to $σ$ are analyzed. For this purpose, also the electronic spin-free and spin-dependent contributions are separated within the two-component zeroth-order regular approximation, and the influence of spin-orbit coupling on involved molecular orbitals is studied, which allows for a thorough understanding of the underlying mechanisms. |
| title | Relativistic and quantum electrodynamics effects on NMR shielding tensors of Tl$X$ ($X$ = H, F, Cl, Br, I, At) molecules |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2404.07359 |