Free Molecule Studies by Perturbed 
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 Angular Correlation: A New Path to Accurate Nuclear Quadrupole Moments

Haas, H.; Röder, J.; Correia, J. G.; Schell, Juliana; Fenta, A. S.; Vianden, R.; Larsen, Emil M. H.; Aggelund, Patrick Alexander; Fromsejer, Rasmus; Hemmingsen, Lars; Sauer, Stephan P. A.; Amaral, V. S.

doi:10.1103/physrevlett.126.103001

Cited by 18 publications

(6 citation statements)

References 32 publications

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“…The nuclear quadrupole moment used for the conversion from NQI to EFG was Q ( 111 Cd; I = 5/2 + ) = 0.664(7) b . 53 We report (for an I = 5/2 intermediate nuclear level) in accord with the experimental work. 9 Based on the evaluations of basis sets, functional, relativistic effects and model systems size, we tentatively estimate that the calculated EFGs are correct up to around 10%.…”

Section: Resultssupporting

confidence: 83%

Calculation of electric field gradients in Cd(ii) model complexes of the CueR protein metal site

O'Shea

Fromsejer

Sauer

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Resultssupporting

confidence: 83%

Calculation of electric field gradients in Cd(ii) model complexes of the CueR protein metal site

O'Shea

Fromsejer

Sauer

et al. 2023

Phys. Chem. Chem. Phys.

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“…The first PAC experiments on molecules in the gas phase were realized very recently, and indeed rapid reorientation was observed for 199m HgI 2 in 1.8 bar of Ar at 300 °C due to collisions of HgI 2 with the Ar gas molecules. [24] …”

Section: Resultsmentioning

confidence: 99%

Molecular Rotational Correlation Times and Nanoviscosity Determined by ^111mCd Perturbed Angular Correlation (PAC) of γ‐rays Spectroscopy

Fromsejer

Jensen

Zacate

et al. 2022

Chemistry A European J

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The nanoviscosity experienced by molecules in solution may be determined through measurement of the molecular rotational correlation time, τc, for example, by fluorescence and NMR spectroscopy. With this work, we apply PAC spectroscopy to determine the rate of rotational diffusion, λ=1/τc, of a de novo designed protein, TRIL12AL16C, in solutions with viscosities, ξ, from 1.7 to 88 mPa⋅s. TRIL12AL16C was selected as molecular probe because it exhibits minimal effects due to intramolecular dynamics and static line broadening, allowing for exclusive elucidation of molecular rotational diffusion. Diffusion rates determined by PAC data agree well with literature data from fluorescence and NMR spectroscopy, and scales linearly with 1/ξ in agreement with the Stokes–Einstein–Debye model. PAC experiments require only trace amounts (∼1011) of probe nuclei and can be conducted over a broad range of sample temperatures and pressures. Moreover, most materials are relatively transparent to γ‐rays. Thus, PAC spectroscopy could find applications under circumstances where conventional techniques cannot be applied, spanning from the physics of liquids to in‐vivo biochemistry.

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“…The electric field gradient (EFG) is usually characterized by the major tensor component (V zz ), which is related to the quadrupole coupling constant ν Q = eQV zz /h and its asymmetry parameter η = (V xx − V yy )/V zz that varies from 0 to 1 and measures how far from axial symmetry a charge distribution deviates. Q is the nuclear quadrupole moment, whose latest accepted value is Q 111 Cd, 5/2 + = 0.664(7) b [38]. Based on the measured time differential gamma-gamma coincidence spectra with detectors at 90 • and 180 • , it is possible to determine the relevent hyperfine parameters such as EFG, its assymetry parameter, and MHF, as well as the site fractions ( f i ) if there are more than one interaction.…”

Section: Methodsmentioning

confidence: 99%

Cobalt Doping Effects in Zinc Oxide: A Combined Experimental and Ab Initio Approach

Pereira,

Ferreira,

Correa

et al. 2023

Crystals

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In this paper, we investigate the solubility effects of Co in ZnO (Zn1−xCoxO, where x = 0, 0.03, 0.05, 0.1, 0.2, 0.25, 0.4, 0.8, and 1) by combining the results of perturbed angular correlation (PAC) spectroscopy using highly diluted 111Cd as probe nuclei and ab initio calculations based on spin-density functional theory (SDFT). This combined approach enables us to characterize the local structure around Cd ions, where, through PAC technique, it was possible to measure the EFG as a function of temperature and Co concentration and thereby monitor the changes in the structure and the Co solubility threshold in ZnO and the ZnO/CoO/Co3O4 mixed phase. The full-potential linear augmented plane wave plus local orbital (APW+lo) formalism were used here to describe the electronic structure of the supercells, including the atomic relaxations. These Ab initio calculations show an interesting behavior of the Cd and Co impurity levels in the band structure of ZnO, which explains the experimental results in terms of the origin of EFG and the evidence of ferromagnetic response.

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Free Molecule Studies by Perturbed γ−γ Angular Correlation: A New Path to Accurate Nuclear Quadrupole Moments

Cited by 18 publications

References 32 publications

Calculation of electric field gradients in Cd(ii) model complexes of the CueR protein metal site

Calculation of electric field gradients in Cd(ii) model complexes of the CueR protein metal site

Molecular Rotational Correlation Times and Nanoviscosity Determined by ^111mCd Perturbed Angular Correlation (PAC) of γ‐rays Spectroscopy

Cobalt Doping Effects in Zinc Oxide: A Combined Experimental and Ab Initio Approach

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Free Molecule Studies by Perturbed γ−γ Angular Correlation: A New Path to Accurate Nuclear Quadrupole Moments

Cited by 18 publications

References 32 publications

Calculation of electric field gradients in Cd(ii) model complexes of the CueR protein metal site

Calculation of electric field gradients in Cd(ii) model complexes of the CueR protein metal site

Molecular Rotational Correlation Times and Nanoviscosity Determined by 111mCd Perturbed Angular Correlation (PAC) of γ‐rays Spectroscopy

Cobalt Doping Effects in Zinc Oxide: A Combined Experimental and Ab Initio Approach

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Molecular Rotational Correlation Times and Nanoviscosity Determined by ^111mCd Perturbed Angular Correlation (PAC) of γ‐rays Spectroscopy