相关论文: Nuclear magnetic shielding constants of Dirac one-…
We present tabulated data for numerical calculations of relative para- and diamagentic contributions to the magnetic shielding constant ($\sigma$) of the Dirac one-electron atoms with a pointlike, spinless and motionless nuclei of charge…
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…
The nuclear magnetic shielding is considered within the fully relativistic approach for the ground state of H-, Li-, and B-like ions in the range Z=32-92. The interelectronic interaction is evaluated to the first order of the perturbation…
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…
We present the results of numerical calculations of magnetizability ($\chi$) of the relativistic one-electron atoms with a pointlike, spinless and motionless nuclei of charge $Ze$. Exploiting the analytical formula for $\chi$ recently…
The leading quantum electrodynamic corrections to the nuclear magnetic shielding in one- and two-electron atomic systems are obtained in a complete form, and the shielding constants of $^1$H, $^3$He$^+$, and $^3$He are calculated to be…
Ab initio QED calculations of the nuclear magnetic shielding constant in helium-like ions are presented. We combine the nonrelativistic QED approach based on an expansion in powers of the fine-structure constant $\alpha$ and the so-called…
We present a Gordon decomposition of the magnetizability of a Dirac one-electron atom in an arbitrary discrete energy eigenstate, with a pointlike, spinless, and motionless nucleus of charge $Ze$. The external magnetic field, by which the…
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 report an ab initio calculation of the shielding of the nuclear magnetic moment by the bound electron in hydrogen-like ions. This investigation takes into account several effects that have not been calculated before (electron…
The correction to the wave function of the ground state in a hydrogen-like atom due to an external homogenous magnetic field is found exactly in the parameter $Z\alpha$. The $j=1/2$ projection of the correction to the wave function of the…
Dirac equation for an electron bound by a nucleus in the presence of external axially symmetric field can be solved numerically by using the dual-kinetic-balance conditions imposed on the finite basis set (A-DKB method [Rozenbaum et al,…
In this paper we present tabulated data for magnetic-dipole-to-electric-quadrupole cross-susceptibilities ($\chi_{\textrm{M}1 \to \textrm{E}2}$) for Dirac one-electron atoms with a pointlike, spinless and motionless nucleus of charge $Ze$.…
The shielding of the nuclear magnetic moment by the bound electron in hydrogen-like ions is calculated ab initio with inclusion of relativistic, nuclear, and quantum electrodynamics (QED) effects. The QED correction is evaluated to all…
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 dynamics of the coupled electron-nuclear spin system is studied in an ensemble of singly-charged (In,Ga)As/GaAs quantum dots (QDs) using periodic optical excitation at 1 GHz repetition rate. In combination with the electron-nuclei…
Nuclear shielding factor is an important quantity to describe the response of an atom under the perturbation of an external field. In this work, we develop the sum-over-states numerical method and the Hylleraas variational perturbation…
The refined values of the magnetic dipole moments of $^{185}$Re and $^{187}$Re nuclei are obtained. For this, we perform a combined relativistic coupled cluster and density functional theory calculation of the shielding constant for the…
The Reissner-Weyl-Nordstr\"om (RWN) spacetime of a point nucleus features a naked singularity for the empirically known nuclear charges $Ze$ and masses $M = A(Z,N)m_{\mathrm{p}}$, where $m_{\mathrm{p}}$ is the proton mass and $A(Z,N)\approx…
The magnetic shielding $\sigma$ of $^3$He is studied. The complete relativistic corrections of order $O(\alpha^2)$, leading QED corrections of order $O(\alpha^3 \ln\alpha)$, and finite nuclear mass effects of order $O(m/m_{\rm N})$ are…