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Monard, J.A.; Huray, Paul G.; Thomson, J. O.

doi:10.1103/physrevb.9.2838

Cited by 33 publications

(20 citation statements)

References 25 publications

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“…However, some of the first insights on actinyl bonding were obtained by magnetic resonance experiments, with early results reported for ͑UO 2 ͒Rb͑NO 3 ͒ 3 doped with NpO 2 2+ and PuO 2 2+ ͑Refs. 16 In this paper, we present 17 O high-field NMR data for two 17 O-enriched uranyl salts that, in conjunction with ab initio computations, allow oxygen EFG and shielding tensors ͑and their relative orientations͒ to be extracted. 12 The metals in the neptunyl and plutonyl ions nominally have one and two unpaired electrons, respectively, which could be detected by electron paramagnetic resonance spectroscopy for measurements of the hyperfine tensors.…”

Section: Introductionmentioning

confidence: 99%

Probing the oxygen environment in UO22+ by solid-state O17 nuclear magnetic resonance spectroscopy and relativistic density functional calculations

Cho

Jong

Soderquist

2010

The Journal of Chemical Physics

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A combined theoretical and solid-state (17)O nuclear magnetic resonance (NMR) study of the electronic structure of the uranyl ion UO(2)(2+) in (NH(4))(4)UO(2)(CO(3))(3) and rutherfordine (UO(2)CO(3)) is presented, the former representing a system with a hydrogen-bonding environment around the uranyl oxygens and the latter exemplifying a uranyl environment without hydrogens. Relativistic density functional calculations reveal unique features of the U-O covalent bond, including the finding of (17)O chemical shift anisotropies that are among the largest for oxygen ever reported (>1200 ppm). Computational results for the oxygen electric field gradient tensor are found to be consistently larger in magnitude than experimental solid-state (17)O NMR measurements in a 7.05 T magnetic field indicate. A modified version of the Solomon theory of the two-spin echo amplitude for a spin-5/2 nucleus is developed and applied to the analysis of the (17)O echo signal of U (17)O(2)(2+).

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Section: Introductionmentioning

confidence: 99%

Probing the oxygen environment in UO22+ by solid-state O17 nuclear magnetic resonance spectroscopy and relativistic density functional calculations

Cho

Jong

Soderquist

2010

The Journal of Chemical Physics

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“…As a final example of possible applications, we now turn our attention to the calculation of the q zz component of the EFG tensor on the uranium atom for the [UO 2 (NO 3 ) 3 ] − complex, for which there are experimental values 95 in the solid state. Initial theoretical investigations of EFGs for actinyl species focused on the bare uranyl ion (UO 2+ 2 ), 19,20 where it was found that qualitative agreement with experiment was only achieved if the effect of the equatorial ligands was taken into account (even if through point-charge embedding 19 ).…”

Section: Efg Of Uranium In the Uranyl Tris-nitrate Complexmentioning

confidence: 99%

Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures

Pototschnig,

Papadopoulos,

Lyakh

et al. 2021

Preprint

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In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient parallel execution on many compute nodes with optional GPU coprocessing, accomplished via the new ExaTENSOR back end. The resulting ExaCorr module is primarily intended for calculations of molecules with one or more heavy elements, as relativistic effects on electronic structure are included from the outset. In the current work, we thereby focus on exact 2component methods and demonstrate the accuracy and performance of the software. The module can be used as a stand-alone program requiring a set of molecular orbital coefficients as starting point, but is also interfaced to the DIRAC program that can be used to generate these. We therefore also briefly discuss an improvement of the parallel computing aspects of the relativistic self-consistent field algorithm of the DIRAC program.

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“…The resonances in even isotopes of uranium ( 234 U, 236 U, 238 U) between spin states 2 + -0 + have been reported using either radioactive decay sources or Coulomb excitation (Table 1) [67,69,76]. In spite of limited resolution and of experimental difficulties connected with the availability of the necessary isotopes, these resonances have been proven to be of interest for determination of the quadrupole and magnetic hfi parameters.…”

Section: B) Intra Rotational Band Transitionsmentioning

confidence: 99%

“…For the interpretation of p(o) measurements, one may refer to electron density calculations performed for free ion configurations. Relativistic Dirac-Fock calculations for the configurations 5f n 6d° 7s 0 from U to Am reveal a practically linear dependence of p(o) on the 5/shell occupation number (η) [18,25,26,33,69,94]. Change in the 6d population affects p(o) much less than change in the 5/ orbital (the ratio of induced change per 6 d and per 5/ electron is of the order of 0.5) whereas the direct contribution of one electron in the 7 s valence orbital is slightly less than the screening effect of one 5/ electron (Table 2) [26,69,94].…”

Section: Introductory Survey Of Theoretical Conceptsmentioning

confidence: 99%

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Mössbauer Spectroscopy in Actinide Research

Friedt¹

1983

Radiochimica Acta

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Actinide compounds /Mössbauer spectroscopy /Electronic structure /Crystal structure /Magnetism L Introduction Π. Information accessible to Mössbauer spectroscopy ΙΠ. Mössbauer spectroscopy in the actinide elements 1. Introduction 2. Reported resonances 3. Other possibilities IV.Electionic configuration, bonding and magnetic properties 1. Introductory survey of theoretical concepts 2. Chemical information from isomer shift data 3. Chemical information from electric field gradient data 4. Chemical information from magnetic hyperfine data V. Structural information: Crystallographic and magnetic phase transitions and structures VI. Radiation effects in actinide materials: After-effects of nuclear decays and of nuclear reactions; self-irradiation effects VII. Conclusions AbstractThe principles and possibilities of Mössbauer spectroscopy in actinide compounds are reviewed. A survey of applications of chemical character to problems of electronic structure, bonding properties, magnetism and phase transitions is given in order to illustrate the possibilities of Mössbauer spectroscopy. In particular, the recently very active problem of the elucidation of the type of phase transition occurring at low temperature in Np0 2 (~ 25 K) and Am0 2 ( ~ 10K) is discussed on the basis of recent experimental results using the 23 'Np and "'Am Mössbauer resonances. Problems connected with after-effects of nuclear decays, radiation damage and self-irradiation effects are emphasized with the aid of a series of new experimental results.

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Mössbauer studies of electric hyperfine interactions inU234,U

Cited by 33 publications

References 25 publications

Probing the oxygen environment in UO22+ by solid-state O17 nuclear magnetic resonance spectroscopy and relativistic density functional calculations

Probing the oxygen environment in UO22+ by solid-state O17 nuclear magnetic resonance spectroscopy and relativistic density functional calculations

Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures

Mössbauer Spectroscopy in Actinide Research

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