Related papers: Correlation Trends in the Hyperfine Structures of …
The first measurements of the magnetic dipole hyperfine structure constants A in singly ionized thulium revealed substantial discrepancies with the corresponding calculations [Mansour et al., NIMB 40, 252 (1989)]. More recent measurements…
$\textit{Ab initio}$ calculations of the parallel component of the magnetic dipole hyperfine structure (HFS) constant have been carried out for hydroxyl radical isotopologues ($^{16,17}$OH(D)) over the internuclear distance range $R \in…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
Molecular hydrogen ions are of metrological relevance due to the possibility of precise theoretical evaluation of their spectrum and of external-field-induced shifts. We report the results of the calculations of the rate of laser-induced…
Large-scale $\textit{ab initio}$ calculations of the electric field gradient, which constitutes the electronic contribution to the electric quadrupole hyperfine constant $B$, were performed for the $5s^25p6s$ $^{1,3}\!P^{\rm o}_1$ excited…
In this paper we investigate the effect of Cd doping at ultra-low concentrations in SnO$_2$ both experimentally, by measuring the temperature dependence of the electric quadrupole hyperfine interactions with time-differential perturbed…
We report first configuration interaction calculations of hyperfine constants A_\parallel and the effective electric field W_d acting on the electric dipole moment of the electron, in two excited electronic states of ^{207}PbO. The obtained…
We demonstrate behaviors of correlation effects in the calculations of atomic properties through two commonly employed many-body methods; namely multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic coupled-cluster (RCC) methods.…
The energy splitings for $J = 1$, $F=3/2$, $|M_F|=3/2$ hyperfine levels of the $^3\Delta_1$ electronic state of $^{180}$Hf$^{19}$F$^+$ ion are calculated as functions of the external variable electric and magnetic fields within two…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
HfF$^+$ cation is a very promising system to search for the electron electric dipole moment (EDM), and corresponding experiment is carried out by E. Cornell group. Here we theoretically investigate the cation to search for another T,P-odd…
Motivated by the controversy between quantum chemists and solid-state physicists, and by recent experimental results, spin-polarized density-functional (DFT) calculations are used to probe electron correlation in the Si(100) reconstructed…
This document provides detailed descriptions of data acquisition and data analysis in support of the accompanying Article, cond-mat/0610721: Observation of the two-channel Kondo effect. Some of the most intriguing problems in solid state…
The effective electric field experienced by the unpaired electron in the ground state of PbF, which is a potential candidate in the search of electron electric dipole moment due to some special characteristics, is calculated using Z-vector…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
A simple scheme of population and detection of low-lying electronic quadrupole modes in free small deformed metal clusters is proposed. The scheme is analyzed in terms of the TDLDA (time-dependent local density approximation) calculations.…
Large-amplitude molecular motions which occur during isomerization can cause significant changes in electronic structure. These variations in electronic properties can be used to identify vibrationally-excited eigenstates which are…
A version of the configuration interaction method, which has been recently developed to deal with large number of valence electrons, has been used to calculate magnetic dipole and electric quadrupole hyperfine structure constants for a…
We employ a fully relativistic coupled-cluster theory to calculate the ground-state electric dipole polarizability and electron correlation energy of superheavy elements Cn, Nh$^+$ and Og. To assess the trend of electron correlation as…
We investigate electric quadrupole hyperfine structure constant ($B$) results in $^{135}$Ba$^+$ and $^{137}$Ba$^+$ and compare their ratios with the reported measurements of the ratio between the nuclear quadrupole moment ($Q$) values of…