By combining our theoretical calculation and recently measured electric quadrupole hyperfine structure constant of the 3d 2 D 5/2 state in the singly ionized 43 Ca, we determine its nuclear quadrupole moment to one percent accuracy. The obtained result, −0.0444(6)b, is about ten percent improvement over the considered standard value. We have employed the relativistic coupled-cluster theory at s...

We present ab initio calculations for the magnetic properties of the ~001! and ~110! bcc Fe/Co interfaces. The calculations are performed by the Korringa-Kohn-Rostoker Green’s-function method using the local-density approximation of density-functional theory. Of central interest is the relation between the hyperfine fields induced on substitutional Cd probe atoms and the magnetization profile a...

The structure and hyperfine magnetic properties of epitaxial Fe ultrathin films on a vicinal Pds110d surface have been investigated by means of low-energy electron diffraction sLEEDd, reflection high-energy electron diffraction sRHEEDd and Fe conversion electron Mössbauer spectroscopy sCEMSd. LEED and RHEED provide evidence for initial pseudomorphic film growth. The RHEED determination of the i...

The normalized elimination of the small component (NESC) method is a Dirac-exact relativistic method that leads to reliable first order response properties such as contact densities, Mössbauer shifts, electric field gradients, quadrupole coupling constants, or hyperfine structure constants for heavy atoms. In this review, the calculation of these hyperfine parameters with a NESC analytical deri...

The FT-IR (4000-400 cm) and FTRaman (4000-100 cm) spectra of 2-chloro-4-nitroaniline (2Cl4NA) have been recorded using Bruker IFS 66 V spectrometer. An ab initio HF(HF/6-311G(d,p) and DFT(B3LYP/6-311G(d,p)) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies,IR intensities and Raman activities. The study is extended to the HOMO LUMO analysis ...

We report how closely the Kohn-Sham highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory (DFT) functionals, respectively, correspond to the negative ionization potentials (-IPs) and electron affinities (EAs) of a test set of molecules. We also report how accurately the HOMO-LUMO gaps of these methods predict the low...

Hyperfine coupling tensors of the water molecule coordinated to the Prohance contrast agent in liquid water were calculated within and beyond the point dipole approximation along an ab initio molecular dynamics trajectory. We observe the non-equivalence at short time scales on structural as well as magnetodynamical properties of inner sphere water protons due to hydrogen bonds formation with th...

The optical properties of a caesium atomic beam driven on a resonant hyperfine transition in the D(2) line were studied as a function of the probe laser frequency. Using a third off-resonant laser system, a heterodyne interferometer allowed simultaneous absorption and phase shift measurements of either the probe or the coupling laser. The signal features of the probe and coupling laser transmit...

We investigate hyperfine induced electron spin and entanglement dynamics in a system of two quantum dot spin qubits. We focus on the situation of zero external magnetic field and concentrate on approximation-free theoretical methods. We give an exact solution of the model for homogeneous hyperfine coupling constants with all coupling coefficients being equal and varying exchange coupling, and w...