Related papers: Nuclear magnetic shielding in heliumlike ions
In the paper commented on [J. Chem. Phys. 130 (2009) 144102], Cheng et al. derived a formula for the magnetic dipole shielding constant $\sigma$ for the Dirac one-electron atom in its ground state. That formula involves an infinite series…
The hyperfine splitting of the ground state of H-, Li-, and B-like ions is investigated in details within the range of nuclear numbers Z = 7-28. The rigorous QED approach together with the large-scale configuration-interaction…
We report an implementation of the nuclear magnetic resonance (NMR) shielding ($\sigma$), isotope-independent indirect spin-spin coupling ($K$) and the magnetizability ($\xi$) tensors in the frozen density embedding (FDE) scheme using the…
We present analytical derivation of the closed-form expression for the dipole magnetic shielding constant of a Dirac one-electron atom being in an arbitrary discrete energy eigenstate. The external magnetic field, by which the atomic state…
We develop a methodology for calculating, analyzing and visualizing nuclear magnetic shielding densities, which are calculated from the current density via the Biot-Savart relation. Atomic contributions to nuclear magnetic shielding…
The screened QED corrections to the g factor of Li-like ions are evaluated utilizing an effective potential approach. The evaluation is performed within the range of nuclear charge numbers Z=32-92. The results obtained serve for improving…
Ab initio method based on a complex-scaling approach and aimed at a rigorous QED description of autoionizing states is worked out. The autoionizing-state binding energies are treated nonperturbatively in $\alpha Z$ and include all the…
Large-scale {\em ab initio} QED calculations are performed for the $2p_{3/2}$--$2p_{1/2}$ fine-structure interval of Li-like ions with nuclear charges $Z = 5\,$--$\,92$. Improved theoretical predictions are obtained by combining together…
Results of relativistic calculations of nuclear magnetic resonance shielding tensors ($\sigma$) for the thallium monocation (Tl$^+$), thallium hydride (TlH) and thallium halides (TlF, TlCl, TlBr, TlI, and TlAt) are presented as obtained…
The screened QED corrections of the first orders in \alpha and 1/Z to the g factor and the hyperfine splitting of lithiumlike ions are evaluated within ab initio quantum electrodynamical approach. The complete gauge-invariant set of the…
The hyperfine splitting of the ground state of selected B-like ions within the range of nuclear charge numbers $Z=49-83$ is investigated in detail. The rigorous QED approach together with the large-scale configuration-interaction…
Predicting accurate NMR chemical shieldings relies upon cancellation of different types of error in the ab initio methodology used to calculate the shielding tensor of the analyte of interest and the reference. Often the intrinsic error in…
We report a calculation of all two-loop QED corrections with closed fermion loops for the n=1 and n=2 states of H-like ions and for a wide range of the nuclear charge numbers Z=1-100. The calculation is performed to all orders in the…
The fully relativistic theory of the Zeeman splitting of the $(1s)^2 2s$ hyperfine-structure levels in lithiumlike ions with $Z=6 - 32$ is considered for the magnetic field magnitude in the range from 1 to 10 T. The second-order corrections…
Ab initio QED calculations of the ground-state binding energies of berylliumlike ions are performed for the wide range of the nuclear charge number: Z=18-96. The calculations are carried out in the framework of the extended Furry picture…
The most precise to-date evaluation of the nuclear recoil effect on the $n=1$ and $n=2$ energy levels of He-like ions is presented in the range $Z=12-100$. The one-electron recoil contribution is calculated within the framework of the…
We present a benchmark of the density functional linear response calculation of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method against all-electron Augmented-Plane-Wave$+$local-orbital and uncontracted Gaussian…
The theory of QED corrections to hyperfine structure in light hydrogenic atoms and ions has recently advanced to the point that the uncertainty of these corrections is much smaller than 1 part per million (ppm), while the experiments are…
We present a simple derivation of the nuclear shielding in paramagnetic molecules, extendable to strong spin-orbit coupling cases of relevance to lanthanides and actinides, as well as encompassing contributions from excited multiplets.…
A calculation of the QED vacuum polarization potential in the Coulomb field of a pointlike nucleus was presented in an earlier publication by the author and his collaborators. Corrections up to order $\alpha^2 (Z\alpha)^7$ were evaluated,…