Search results for " orbita"

Paleoclimatic and Paleoceanographic reconstruction of the Pleistocene-Holocene through the study of planktonic foraminifera of two sedimentary cores …

2017

Charge radii, moments, and masses of mercury isotopes across the N=126 shell closure

2021

Combining laser spectroscopy in a Versatile Arc Discharge and Laser Ion Source, with Penning-trap mass spectrometry at the CERN-ISOLDE facility, this work reports on mean-square charge radii of neutron-rich mercury isotopes across the $N = 126$ shell closure, the electromagnetic moments of $^{207}$Hg and more precise mass values of $^{206-208}$Hg. The odd-even staggering (OES) of the mean square charge radii and the kink at $N = 126$ are analyzed within the framework of covariant density functional theory (CDFT), with comparisons between different functionals to investigate the dependence of the results on the underlying single-particle structure. The observed features are defined predomina…

Optical properties of Cr3+ and Ni2+ ions in MgO, LiNbO3 and LMA

1995

Abstract The electronic structures of Co2+ and Ni2+ ions are obtained by the molecular orbital LCGTO-LSD method. Electrostatic matrix calculations are performed for d3 and d8 configurations. Theoretical optical data are discussed in function of the impurity site location in the crystal cell.

Dissociation mechanisms of cluster ions resolved using ab-initio molecular orbital calculations

2007

We have examined the cluster-size effect on fragments in the collision-induced dissociation (CID) of small boron clusters (B + n , n ≤ 8) by means of ab-initio molecular orbital (MO) calculation, for conditions representative of low-Z cationic clusters in plasma. Single cations B + (leaving B 0 n-1 ) are predominantly fragmented from small clusters B + n (n < 5) by low-energy collisions (<10 eV) with Xe atoms. With increasing the size n, beyond n = 5, B + n-1 (leaving B°) clusters are observed preferentially. This alternating trend in experiment has not been quantitatively explained by previous ab-initio MO calculations. We used a density functional method called B3LYP and basis functions 6…

Exchange-coupled Fe-X-Fe model compounds for certain iron proteins

1988

X-ray structure studies, Mossbauer experiments and magnetic susceptibility measurements were used in connection with molecular orbital calculations to monitor structurally induced changes of electronic and magnetic properties in exchangecoupled [Fe2S2 (SR)4]2- and [Fe2OCl6]2- anions.

High-precision measurement of the electron spin g factor of trapped atomic nitrogen in the endohedral fullerene N@C60

2018

Abstract The electronic g factor carries highly useful information about the electronic structure of a paramagnetic species, such as spin-orbit coupling and dia- or paramagnetic (de-)shielding due to local fields of surrounding electron pairs. However, in many cases, a near “spin-only” case is observed, in particular for light elements, necessitating accurate and precise measurement of the g factors. Such measurement is typically impeded by a “chicken and egg situation”: internal or external reference standards are used for relative comparison of electron paramagnetic resonance (EPR) Larmor frequencies. However, the g factor of the standard itself usually is subject to a significant uncerta…

Ab initio simulations on charged interstitial oxygen migration in corundum

2018

We have performed this work within the framework of the EUROfusion Consortium receiving funding from the European grant agreement 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Authors thank R. Vila, A.I. Popov, A. Luchshik and R.A. Evarestov for fruitful discussions. To carry out large-scale calculations, we have used the HPC supercomputer at Stuttgart University (Germany)

ENDOR Spectroscopic and Molecular Orbital Study of the Dynamical Properties of the Side Chain in Radical Anions of Ubiquinones Q-1, Q-2, Q-6, and Q-10

2000

Abstract The dynamics of the side chain of the radical anions of ubiquinones Q-1 (2,3-dimethoxy-5-methyl-6-[3-methyl-2-butenyl]-1,4-benzoquinone), Q-2, Q-6, and Q-10 have been investigated using electron nuclear double-resonance (ENDOR) spectroscopy. When radicals are produced in the liquid phase, secondary radicals are also formed. The EPR spectra of these additional radicals overlap with the radical of interest. ENDOR spectroscopy was found to be capable for studying the dynamical properties of such conditions. The temperature dependence of the isotropic hyperfine coupling constants of the β- and γ-protons of the side chain was measured. The activation energy of the rotation and other dyn…

Mean-field effects on neutrinoless double beta decay

1998

Abstract Mean-field effects on the nuclear matrix elements involved in the neutrinoless double beta (0νββ) decay of several double-electron and double-positron emitters have been studied within the framework of the relativistic quark-confinement model and the quasiparticle random-phase approximation. The single-particle energies of the model space have been generated both by using the standard Woods-Saxon parametrization of the mean field and adjusting the quasiparticle spectra with the data from neutron- and proton-odd nuclei. The 0νββ rates are found to be much less affected by the energies of the mean-field orbitals than the rates of the two-neutrino double beta decay. The present study …

Low-lying excited states in the neutron-deficient isotopes163Os and165Os

2013

Excited states in the neutron-deficient isotopes Os-163 and Os-165 were identified using the JUROGAM and GREAT spectrometers in conjunction with the RITU gas-filled separator. The Os-163 and Os-165 nuclei were populated via the Cd-106(Ni-60,3n) and Mo-92(Kr-78,2p3n) reactions at bombarding energies of 270 MeV and 357 MeV, respectively. Gamma-ray emissions from these nuclei have been established unambiguously using the recoil-decay tagging technique and a coincidence analysis has allowed level schemes to be established. These results suggest that the yrast states are based upon negative-parity configurations originating from the f(7/2) and h(9/2) orbitals.