1. Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) molecules.
- Author
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Kozioł, Karol, Aucar, I. Agustín, Gaul, Konstantin, Berger, Robert, and Aucar, Gustavo A.
- Subjects
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NUCLEAR magnetic resonance , *RELATIVISTIC electrodynamics , *MAGNETIC shielding , *QUANTUM electrodynamics , *MOLECULAR orbitals - Abstract
The 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. In addition to a detailed analysis of relativistic effects performed in this work, some quantum electrodynamical (QED) effects on those nuclear magnetic resonance shieldings and other small contributions 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, 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. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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