Related papers: Isotope shift calculations in Ti II
The dominant majority of the hundreds of available spin-crossover compounds, including the technologically most promising ones, are based on the Earth-abundant metal iron, making these switches particularly appealing in terms of sustainable…
Longstanding problems in the comparison of very accurate hyperfine-shift measurements to theory were partly overcome by precise measurements on few-electron highly-charged ions. Still the agreement between theory and experiment is…
We measured the isotope shift in the $^2$S$_{1/2}$-$^2$P$_{3/2}$ (D2) transition in singly-ionized calcium ions using photon recoil spectroscopy. The high accuracy of the technique enables us to resolve the difference between the isotope…
Energy levels, wavelengths, magnetic-dipole and electric-quadrupole transition rates between the low-lying states are evaluated for W$^{51+}$ to W$^{54+}$ ions with $3d^n$ (n = 2 to 5) electronic configurations using an approach combining…
Fractionation of isotopes among distinct molecules or phases is a quantum effect which is often exploited to obtain insights on reaction mechanisms, biochemical, geochemical and atmospheric phenomena. Accurate evaluation of isotope ratios…
We calculate the spectra, electric dipole transition rates and isotope shifts of the super heavy elements Ds (Z=110), Rg (Z=111) and Cn (Z=112) and their ions. These calculations were performed using a recently developed, efficient version…
In this report we review the method of explicit calculations of interatomic exchange interactions of magnetic materials. This involves exchange mechanisms normally referred to as Heisenberg exchange, Dzyaloshinskii-Moriya interaction and…
We use the relativistic Hartree-Fock method, many-body perturbation theory and configuration-interaction method to calculate the dependence of atomic transition frequencies on the fine structure constant, alpha. The results of these…
We measure and analyze the isotope shifts the multiplet of transitions between the metastable a$^5$F and excited y$^5$G$^\circ$ terms of neutral titanium by probing a titanium vapor in a hollow cathode lamp using saturated absorption…
Transition metal (TM) oxides play an increasingly important role in technology today including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic…
We present systematic relativistic many-body calculations of multipole transition properties for singly charged aluminum ion (Al II) using a method that combines the configuration interaction and many-body perturbation theory (CI+MBPT). Our…
Relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations with configuration interaction (CI) are carried out for the $^{1}S_{0}$ and $^{3}P_{0,1}^o$ states in neutral ytterbium by use of the available GRASP2018 package. From…
A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods…
Relativistic energy shifts of the low energy levels of Fe have been calculated using the Dirac-Hartree-Fock and configuration interaction techniques. The results are to be used in the search for the space-time variation of the fine…
Symmetry adaptation techniques are applied to the determination of intensities of intra-configurational two-photon transitions for transition-metal ions in cubical symmetry. This leads to a simple model giving the polarization dependence of…
Ab initio linear-response calculations are reported of the phonon spectra and the electron-phonon interaction for several transition metal carbides and nitrides in a NaCl-type structure. For NbC, the kinetic, optical, and superconducting…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
We performed accurate calculation of $\alpha$-dependence ($\alpha=e^2/hc$) of the transition frequencies for ions, which are used in a search for the variation of the fine structure constant $\alpha$ in space-time. We use Dirac-Hartree-Fock…
Isotope shifts (ISs) in atomic energy levels are sensitive probes of nuclear structure and new physics beyond the Standard Model. We present an analysis of the ISs of the cadmium atom (Cd I) and singly charged cadmium ion (Cd II). ISs of…
Whereas previous works for B(E2)'s in the even-even Ti isotopes focused on yrast transitions we here also consider inter-band transitions to a second group i.e. states like 1_{1} , 2_{2}, 3_{1} , 4_{2} , 5_{1}e.t.c.. We focus on variations…