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Sample records for 57fe hyperfine parameters

  1. DFT study of the hyperfine parameters and magnetic properties of ZnO doped with 57Fe

    NASA Astrophysics Data System (ADS)

    Abreu, Y.; Cruz, C. M.; Piñera, I.; Leyva, A.; Cabal, A. E.; Van Espen, P.

    2014-05-01

    Magnetic state of 57Fe implanted and doped ZnO samples have been reported and studied by Mössbauer spectroscopy at different temperatures. The Mössbauer spectra mainly showed four doublets and three sextets, but some ambiguous identification remains regarding the probe site location and influence of defects in the hyperfine and magnetic parameters. In the present work some possible implantation configurations are suggested and evaluated using Monte Carlo simulation and electronic structure calculations within the density functional theory. Various implantation environments were proposed and studied considering the presence of defects. The obtained 57Fe hyperfine parameters show a good agreement with the reported experimental values for some of these configurations. The possibility of Fe pair formation, as well as a Zn site vacancy stabilization between the second and third neighborhood of the implantation site, is supported.

  2. Hyperfine fields at 57Fe in dilute iron-based alloys determined by Mössbauer spectroscopy

    NASA Astrophysics Data System (ADS)

    Idczak, R.; Konieczny, R.; Chojcan, J.

    2015-04-01

    The room temperature Mössbauer spectra of 57Fe were measured for several dilute iron-based alloys, Fe1-xDx (D = Co, Cr, Mn, Mo, Pt, Re, Ta, V, W), annealed at 1270 K for 2 h before the measurements. The analysis of the spectra shows that the effective hyperfine field B at 57Fe nuclei depends on the concentration x of the minority component of the alloys under consideration and the dependence is different for iron nuclei having unlike numbers of impurities in their neighbourhood. The latter is at variance with previously published data, which suggest that the general B(x) dependence is common for all impurity configurations present in the vicinity of iron nuclei.

  3. The 57Fe hyperfine interactions in iron storage proteins in liver and spleen tissues from normal human and two patients with mantle cell lymphoma and acute myeloid leukemia: a Mössbauer effect study

    NASA Astrophysics Data System (ADS)

    Oshtrakh, M. I.; Alenkina, I. V.; Vinogradov, A. V.; Konstantinova, T. S.; Semionkin, V. A.

    2015-04-01

    Study of human spleen and liver tissues from healthy persons and two patients with mantle cell lymphoma and acute myeloid leukemia was carried out using Mössbauer spectroscopy with a high velocity resolution. Small variations in the 57Fe hyperfine parameters for normal and patient's tissues were detected and related to small variations in the 57Fe local microenvironment in ferrihydrite cores. The differences in the relative parts of more crystalline and more amorphous core regions were also supposed for iron storage proteins in normal and patients' spleen and liver tissues.

  4. Spatial spin-modulated structure and hyperfine interactions of 57Fe nuclei in multiferroics BiFe1- x T x O3 ( T = Sc, Mn; x = 0, 0.05)

    NASA Astrophysics Data System (ADS)

    Rusakov, V. S.; Pokatilov, V. S.; Sigov, A. S.; Matsnev, M. E.; Gapochka, A. M.; Kiseleva, T. Yu.; Komarov, A. E.; Shatokhin, M. S.; Makarova, A. O.

    2016-01-01

    The results of the Mössbauer studies on 57Fe nuclei in multiferroics BiFe1- x T x O3 ( T = Sc, Mn; x = 0, 0.05) in the temperature range of 5.2-300 K have been presented. The Mössbauer spectra have been analyzed in terms of the model of an incommensurate spatial spin-modulated structure of cycloid type. Information has been obtained about the effect of the substitution of Sc and Mn atoms for Fe atoms on the hyperfine parameters of the spectrum: the shift and the quadrupole shift of the Mössbauer line, the isotropic and anisotropic contributions to the hyperfine magnetic field, and also the parameter of anharmonicity of the spatial spin-modulated structure.

  5. The 57Fe hyperfine interactions in the iron bearing phases in different fragments of Chelyabinsk LL5 meteorite: a comparative study using Mössbauer spectroscopy with a high velocity resolution

    NASA Astrophysics Data System (ADS)

    Maksimova, A. A.; Oshtrakh, M. I.; Petrova, E. V.; Grokhovsky, V. I.; Semionkin, V. A.

    2015-04-01

    A comparative study of the 57Fe hyperfine interactions in iron bearing phases of Chelyabinsk LL5 ordinary chondrite fragments with different lithology was carried out using Mössbauer spectroscopy with a high velocity resolution. The obtained values of hyperfine parameters for the same iron bearing phases in different fragments demonstrated small variations. These differences were related to small variations in the Fe local microenvironments in both M1 and M2 sites in olivine and pyroxene, to deviation from stoichiometry in troilite with increase in Fe vacancies and to differences in Ni concentrations in α-Fe(Ni, Co) and γ-Fe(Ni, Co) phases in the metal grains. The obtained differences may indicate a breccia structure of Chelyabinsk LL5 ordinary chondrite.

  6. Mössbauer investigations of hyperfine interactions features of {sup 57}Fe nuclei in BiFeO{sub 3} ferrite

    SciTech Connect

    Sobolev, Alexey Presniakov, Igor Rusakov, Vyacheslav Matsnev, Mikhail; Gorchakov, Dmitry; Glazkova, Iana; Belik, Alexey

    2014-10-27

    New results of {sup 57}Fe Mössbauer studies on BiFeO{sub 3} powder sample performed at various temperatures above and below magnetic phase transitions point T{sub N} ≈ 640K are reported. We have performed self-consistent calculations of the lattice contributions to the EFG tensor, taking into account dipole moments of the O{sup 2−} and Bi{sup 3+} ions. Low-temperature {sup 57}Fe Mössbauer spectra recorded at T < T{sub N} were analyzed assuming an anharmonic cycloidal modulation of the Fe{sup 3+} magnetic moments. The cycloidal modulation of the iron spin was described with the elliptic Jacobi function sn[(±4K(m)/λ)x,m]. The good fit of the experimental spectra was obtained for the anharmonicity m = 0.44 ± 0.04 (T = 4.9K) resulting from the easy-axis magnetic anisotropy.

  7. Phenomenological simulation and density functional theory prediction of 57 Fe Mössbauer parameters: application to magnetically coupled diiron proteins

    NASA Astrophysics Data System (ADS)

    Rodriguez, Jorge H.

    2013-04-01

    The use of phenomenological spin Hamiltonians and of spin density functional theory for the analysis and interpretation of Mössbauer spectra of antiferromagnetic or ferromagnetic diiron centers is briefly discussed. The spectroscopic parameters of the hydroxylase component of methane monooxygenase (MMOH), an enzyme that catalyzes the conversion of methane to methanol, have been studied. In its reduced diferrous state (MMOH Red ) the enzyme displays 57Fe Mössbauer and EPR parameters characteristic of two ferromagnetically coupled high spin ferrous ions. However, Mössbauer spectra recorded for MMOH Red from two different bacteria, Methylococcus capsulatus (Bath) and Methylosinus trichosporium OB3b, display slightly different electric quadrupole splittings (Δ E Q ) in apparent contradiction to their essentially identical active site crystallographic structures and biochemical functions. Herein, the Mössbauer spectral parameters of MMOH Red have been predicted and studied via spin density functional theory. The somewhat different Δ E Q recorded for the two bacteria have been traced to the relative position of an essentially unbound water molecule within their diiron active sites. It is shown that the presence or absence of the unbound water molecule mainly affects the electric field gradient at only one iron ion of the binuclear active sites.

  8. The 57Fe Mössbauer parameters of pyrite and marcasite with different provenances

    USGS Publications Warehouse

    Evans, B.J.; Johnson, R.G.; Senftle, F.E.; Cecil, C.B.; Dulong, F.

    1982-01-01

    The Mössbauer parameters of pyrite and marcasite exhibit appreciable variations, which bear no simple relationship to the geological environment in which they occur but appear to be selectively influenced by impurities, especially arsenic, in the pyrite lattice. Quantitative and qualitative determinations of pyrite/marcasite mechanical mixtures are straightforward at 298 K and 77 K but do require least-squares computer fittings and are limited to accuracies ranging from ±5 to ±15 per cent by uncertainties in the parameter values of the pure phases. The methodology and results of this investigation are directly applicable to coals for which the presence and relative amounts of pyrite and marcasite could be of considerable genetic significance.

  9. 57Fe-labeled octamethylferrocenium tetrafluoroborate. X-ray crystal structures of conformational isomers, hyperfine interactions, and spin-lattice relaxation by Moessbauer spectroscopy.

    PubMed

    Schottenberger, Herwig; Wurst, Klaus; Griesser, Ulrich J; Jetti, Ram K R; Laus, Gerhard; Herber, Rolfe H; Nowik, Israel

    2005-05-11

    X-ray structure determinations of two different single crystals of octamethylferrocenium tetrafluoroborate (OMFc(+)BF(4)(-)) revealed conformational polymorphism with ligand twist angles of 180 degrees and 108 degrees , respectively. Their concomitant occurrence could be explained by the small lattice energy difference of 3.2 kJ mol(-1). Temperature-dependent Moessbauer spectroscopy of (57)Fe-labeled OMFc(+)BF(4)(-) over the range 90 < T < 370 K did not show the anomalous sudden increase in the motion of the metal atom as observed in neutral OMFc. Broadened absorption curves characteristic of relaxation spectra were obtained with an isomer shift of 0.466(6) mm s(-1) at 90 K. The temperature dependence of the isomer shift corresponded to an effective vibrating mass of 79 +/- 10 Da and, in conjunction with the temperature dependence of the recoil-free fraction, to a Moessbauer lattice temperature of 89 K. The spin relaxation rate could be better described by an Orbach rather than a Raman process. At 400 K, a reversible solid-solid transition to a plastic crystalline mesophase was noted. PMID:15869302

  10. 57Fe Mössbauer study of Lu2Fe3Si5 iron silicide superconductor

    DOE PAGESBeta

    Ma, Xiaoming; Ran, Sheng; Pang, Hua; Li, Fashen; Canfield, Paul C.; Bud'ko, Sergey L.

    2015-08-01

    With the advent of Fe–As based superconductivity it has become important to study how superconductivity manifests itself in details of 57Fe Mössbauer spectroscopy of conventional, Fe-bearing superconductors. The iron-based superconductor Lu2Fe3Si5 has been studied by 57Fe Mössbauer spectroscopy over the temperature range from 4.4 K to room temperature with particular attention to the region close to the superconducting transition temperature (Tc=6.1 K). Consistent with the two crystallographic sites for Fe in this structure, the observed spectra appear to have a pattern consisting of two doublets over the whole temperature range. Furthermore, the value of Debye temperature was estimated from temperaturemore » dependence of the isomer shift and the total spectral area and compared with the specific heat capacity data. Neither abnormal behavior of the hyperfine parameters at or near Tc, nor phonon softening were observed.« less

  11. The Contribution of 57Fe Mössbauer Spectrometry to Investigate Magnetic Nanomaterials

    NASA Astrophysics Data System (ADS)

    Greneche, Jean-Marc

    Fe containing nanomaterials and nanoparticles are quite important because their unusual physical properties make them excellent candidates for different applications. 57Fe Mössbauer spectrometry appears as an excellent tool to provide structural and magnetic data through the hyperfine parameters. After a short definition of nanostructures and their main characteristics originated from confinement effects, we established the relevant features to understand nanoscale magnetism. Some examples have been thus selected to illustrate first how Mössbauer spectrometry contributes to understand the chemical, structural and magnetic nature of nanostructures and the role of surface and grain boundaries. Then, they also demonstrate also how the fitting procedure remains a delicate task to model the hyperfine structure and does require on the one hand large experimental data basis obtained from different techniques including structural, morphological and magnetic parameters and on the other hand materials with high knowledge and control of synthesis conditions.

  12. Transmission integral analysis of Mössbauer spectra displaying hyperfine parameter distributions with arbitrary profile

    SciTech Connect

    Klencsár, Zoltán

    2014-10-27

    Accurate quantitative analysis of Mössbauer spectra displaying thickness effects requires the consideration of the so-called transmission integral when modeling the spectral shape. Whereas this is straightforward when the correct model for the decomposition of the absorber's nuclear resonance absorption cross-section into individual components is a priori known, in the absence of such knowledge and notably in the presence of hyperfine parameter distributions with an unknown profile, the so-called model-independent evaluation methods could be used to fit the spectra. However, the methods available for this purpose were developed for the analysis of spectra for which the thin absorber approximation is valid, and thus they do not take the sample thickness and related effects into account. Consequently, in order to use them for spectra displaying thickness effects, their usage needs to be generalized by combining them with transmission integral fitting. A new algorithm realizing such a generalized version of the Hesse-Rübartsch model-independent evaluation method was developed recently as an integral part of the MossWinn program. In the present work, the working principle of the newly developed algorithm is described in details along with examples illustrating the capabilities of the method for the case of {sup 57}Fe Mössbauer spectroscopy.

  13. Specific features of magnetic states of impurity iron ions in the perovskite La0.75Sr0.25Co0.98 57Fe0.02O3

    NASA Astrophysics Data System (ADS)

    Pokatilov, V. S.; Rusakov, V. S.; Makarova, A. O.; Pokatilov, V. V.; Matsnev, M. E.

    2016-02-01

    Single-phase polycrystalline La0.75Sr0.25Co0.98 57Fe0.02O3 samples have been prepared by solidstate ceramic technology. The samples have the rhombohedral structure (space group Rbar 3c). The studies of perovskite La0.75Sr0.25Co0.98 57Fe0.02O3 by Mössbauer spectroscopy on impurity 57Fe nuclei in the temperature range of 5-293 K have revealed the existence of a superparamagnetic relaxation in the temperature range of 100-210 K. The parameters of hyperfine interactions (hyperfine magnetic fields, line shifts, and quadrupole shifts) and the anisotropy energy have been measured, and the frequencies of magnetic moment relaxation of iron ions have been estimated.

  14. 57Fe Mössbauer study of Lu2Fe3Si5 iron silicide superconductor

    DOE PAGESBeta

    Ma, Xiaoming; Ran, Sheng; Pang, Hua; Li, Fashen; Canfield, Paul C.; Bud'ko, Sergey L.

    2015-03-28

    With the advent of Fe–As based superconductivity it has become important to study how superconductivity manifests itself in details of 57Fe Mössbauer spectroscopy of conventional, Fe-bearing superconductors. The iron-based superconductor Lu2Fe3Si5 has been studied by 57Fe Mössbauer spectroscopy over the temperature range from 4.4 K to room temperature with particular attention to the region close to the superconducting transition temperature (Tc=6.1 K). Furthermore, consistent with the two crystallographic sites for Fe in this structure, the observed spectra appear to have a pattern consisting of two doublets over the whole temperature range. The value of Debye temperature was estimated from temperaturemore » dependence of the isomer shift and the total spectral area and compared with the specific heat capacity data. As a result, neither abnormal behavior of the hyperfine parameters at or near Tc, nor phonon softening were observed.« less

  15. 57Fe Mössbauer spectroscopy, X-ray single-crystal diffractometry, and electronic structure calculations on natural alexandrite

    NASA Astrophysics Data System (ADS)

    Weber, Sven-Ulf; Grodzicki, Michael; Lottermoser, Werner; Redhammer, Günther J.; Tippelt, Gerold; Ponahlo, Johann; Amthauer, Georg

    2007-09-01

    Natural alexandrite Al2BeO4:Cr from Malyshevo near Terem Tschanka, Sverdlovsk, Ural, Russia, has been characterized by 57Fe Mössbauer spectroscopy, electron microprobe, X-ray single-crystal diffractometry and by electronic structure calculations in order to determine oxidation state and location of iron. The sample contains 0.3 wt% of total iron oxide. The 57Fe Mössbauer spectrum can be resolved into three doublets. Two of them with hyperfine parameters typical for octahedrally coordinated high-spin Fe3+ and Fe2+, respectively, are assigned to iron substituting for Al in the octahedral M2-site. The third doublet is attributed to Fe3+ in hematite. Electronic structure calculations in the local spin density approximation are in reasonable agreement with experimental data provided that expansion and/or distortion of the coordination octahedra are presumed upon iron substitution. The calculated hyperfine parameters of Fe3+ are almost identical for the M1 and M2 positions, but the calculated ligand-field splitting is by far too large for high-spin Fe3+ on M1.

  16. Magnetic anisotropy in FeSb studied by 57Fe Mössbauer spectroscopy

    NASA Astrophysics Data System (ADS)

    Komędera, K.; Jasek, A. K.; Błachowski, A.; Ruebenbauer, K.; Krztoń-Maziopa, A.

    2016-02-01

    The Fe1+xSb compound has been synthesized close to stoichiometry with x=0.023(8). The compound was investigated by 57Fe Mössbauer spectroscopy in the temperature range 4.2-300 K. The antiferromagnetic ordering temperature was found as 232 K i.e. much higher than for the less stoichiometric material. Regular iron was found to occupy two different positions in proportion 2:1. They differ by the electric quadrupole coupling constants and both of them exhibit extremely anisotropic electric field gradient tensor (EFG) with the asymmetry parameter η ≈ 1 . The negative component of both EFGs is aligned with the c-axis of the hexagonal unit cell, while the positive component is aligned with the <120> direction. Hence, a model describing deviation from the NiAs P63/mmc symmetry group within Fe-planes has been proposed. Spectra in the magnetically ordered state could be explained by introduction of the incommensurate spin spirals propagating through the iron atoms in the direction of the c-axis with a complex pattern of the hyperfine magnetic fields distributed within a-b plane. Hyperfine magnetic field pattern of spirals due to major regular iron is smoothed by the spin polarized itinerant electrons, while the minor regular iron exhibits hyperfine field pattern characteristic of the highly covalent bonds to the adjacent antimony atoms. The excess interstitial iron orders magnetically at the same temperature as the regular iron, and magnetic moments of these atoms are likely to form two-dimensional spin glass with moments lying in the a-b plane. The upturn of the hyperfine field for minor regular iron and interstitial iron is observed below 80 K. Magneto-elastic effects are smaller than for FeAs, however the recoilless fraction increases significantly upon transition to the magnetically ordered state.

  17. Hyperfine interactions in soybean and lupin oxy-leghemoglobins studied using Mössbauer spectroscopy with a high velocity resolution

    NASA Astrophysics Data System (ADS)

    Kumar, A.; Alenkina, I. V.; Zakharova, A. P.; Oshtrakh, M. I.; Semionkin, V. A.

    2015-04-01

    A comparative study of monomeric soybean and lupin leghemoglobins in the oxy-form was carried out using Mössbauer spectroscopy with a high velocity resolution at 90 K. The 57Fe hyperfine parameters of measured spectra were evaluated and compared with possible structural differences in the heme Fe(II)-O 2 bond.

  18. Calibration of DFT Functionals for the Prediction of 57Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential

    PubMed Central

    Sandala, Gregory M.; Hopmann, Kathrin H.; Ghosh, Abhik

    2011-01-01

    Six popular density functionals in conjunction with the conductor-like screening (COSMO) solvation model have been used to obtain linear Mössbauer isomer shift (IS) and quadrupole splitting (QS) parameters for a test set of 20 complexes (with 24 sites) comprised of nonheme nitrosyls (Fe–NO) and non-nitrosyl (Fe–S) complexes. For the first time in an IS analysis, the Fe electron density was calculated both directly at the nucleus, ρ(0)N, which is the typical procedure, and on a small sphere surrounding the nucleus, ρ(0)S, which is the new standard algorithm implemented in the ADF software package. We find that both methods yield (near) identical slopes from each linear regression analysis but are shifted with respect to ρ(0) along the x-axis. Therefore, the calculation of the Fe electron density with either method gives calibration fits with equal predictive value. Calibration parameters obtained from the complete test set for OLYP, OPBE, PW91, and BP86 yield correlation coefficients (r2) of approximately 0.90, indicating that the calibration fit is of good quality. However, fits obtained from B3LYP and B3LYP* with both Slater-type and Gaussian-type orbitals are generally found to be of poorer quality. For several of the complexes examined in this study, we find that B3LYP and B3LYP* give geometries that possess significantly larger deviations from the experimental structures than OLYP, OPBE, PW91 or BP86. This phenomenon is particularly true for the di- and tetranuclear Fe complexes examined in this study. Previous Mössbauer calibration fit studies using these functionals have usually included mononuclear Fe complexes alone, where these discrepancies are less pronounced. An examination of spin expectation values reveals B3LYP and B3LYP* approach the weak-coupling limit more closely than the GGA exchange-correlation functionals. The high degree of variability in our calculated S2 values for the Fe–NO complexes highlights their challenging electronic

  19. Short-range order in iron alloys studied by 57Fe Mössbauer spectroscopy

    NASA Astrophysics Data System (ADS)

    Idczak, R.; Konieczny, R.; Chojcan, J.

    2013-04-01

    The room temperature Mössbauer spectra of 57Fe were measured for dilute iron-based solid solutions FeD (D=Co, Cr, Mn, Mo, Ni, Pt, Re, Ti). Analysis of the obtained spectra gave clear evidence that the distribution of impurity atoms in the two first coordination shells of 57Fe nuclei is not homogenous and it cannot be described in terms of binomial distribution. Quantitatively, the effects were described in terms of the short-range order parameters.

  20. 57Fe emission Mössbauer spectroscopy following dilute implantation of 57Mn into In 2O3

    NASA Astrophysics Data System (ADS)

    Mokhles Gerami, A.; Johnston, K.; Gunnlaugsson, H. P.; Nomura, K.; Mantovan, R.; Masenda, H.; Matveyev, Y. A.; Mølholt, T. E.; Ncube, M.; Shayestehaminzadeh, S.; Unzueta, I.; Gislason, H. P.; Krastev, P. B.; Langouche, G.; Naidoo, D.; Ólafsson, S.

    2016-12-01

    Emission Mössbauer spectroscopy has been utilised to characterize dilute 57Fe impurities in In 2O3 following implantation of 57Mn ( T 1/2 = 1.5 min.) at the ISOLDE facility at CERN. From stoichiometry considerations, one would expect Fe to adopt the valence state 3 + , substituting In 3+, however the spectra are dominated by spectral lines due to paramagnetic Fe2+. Using first principle calculations in the framework of density functional theory (DFT), the density of states of dilute Fe and the hyperfine parameters have been determined. The hybridization between the 3d-band of Fe and the 2p band of oxygen induces a spin-polarized hole on the O site close to the Fe site, which is found to be the cause of the Fe2+ state in In 2O3. Comparison of experimental data to calculated hyperfine parameters suggests that Fe predominantly enters the 8b site rather than the 24d site of the cation site in the Bixbyite structure of In 2O3. A gradual transition from an amorphous to a crystalline state is observed with increasing implantation/annealing temperature.

  1. The electronic structure of the H-cluster in the [FeFe]-hydrogenase from Desulfovibrio desulfuricans: a Q-band 57Fe-ENDOR and HYSCORE study.

    PubMed

    Silakov, Alexey; Reijerse, Eduard J; Albracht, Simon P J; Hatchikian, E Claude; Lubitz, Wolfgang

    2007-09-19

    The active site of the (57)Fe-enriched [FeFe]-hydrogenase (i.e., the "H-cluster") from Desulfovibrio desulfuricans has been examined using advanced pulse EPR methods at X- and Q-band frequencies. For both the active oxidized state (H(ox)) and the CO inhibited form (H(ox)-CO) all six (57)Fe hyperfine couplings were detected. The analysis shows that the apparent spin density extends over the whole H-cluster. The investigations revealed different hyperfine couplings of all six (57)Fe nuclei in the H-cluster of the H(ox)-CO state. Four large 57Fe hyperfine couplings in the range 20-40 MHz were found (using pulse ENDOR and TRIPLE methods) and were assigned to the [4Fe-4S](H) (cubane) subcluster. Two weak (57)Fe hyperfine couplings below 5 MHz were identified using Q-band HYSCORE spectroscopy and were assigned to the [2Fe](H) subcluster. For the H(ox) state only two different 57Fe hyperfine couplings in the range 10-13 MHz were detected using pulse ENDOR. An (57)Fe line broadening analysis of the X-band CW EPR spectrum indicated, however, that all six (57)Fe nuclei in the H-cluster are contributing to the hyperfine pattern. It is concluded that in both states the binuclear subcluster [2Fe](H) assumes a [Fe(I)Fe(II)] redox configuration where the paramagnetic Fe(I) atom is attached to the [4Fe-4S](H) subcluster. The (57)Fe hyperfine interactions of the formally diamagnetic [4Fe-4S](H) are due to an exchange interaction between the two subclusters as has been discussed earlier by Popescu and Münck [Popescu, C.V.; Münck, E., J. Am. Chem. Soc. 1999, 121, 7877-7884]. This exchange coupling is strongly enhanced by binding of the extrinsic CO ligand. Binding of the dihydrogen substrate may induce a similar effect, and it is therefore proposed that the observed modulation of the electronic structure by the changing ligand surrounding plays an important role in the catalytic mechanism of [FeFe]-hydrogenase. PMID:17722921

  2. Molecular hyperfine parameters in the 1 3Σ{u/+} and 1 3Σ{g/+} states of Li2, Na2, K2 and Rb2

    NASA Astrophysics Data System (ADS)

    Lysebo, Marius; Veseth, Leif

    2013-07-01

    Magnetic hyperfine parameters have been computed for the 1 3 Σ {/u +} and 1 3 Σ {/g +} states of Li2 ,Na2 ,K2 and Rb2. The parameters were computed with MCSCF wavefunctions and the calculations were repeated for a series of internuclear distances. The results are compared with a recent observation of the hyperfine structure in Rb2, and to the atomic hyperfine parameters. The available empirical data are reproduced with high accuracy. For the present systems, the molecular hyperfine parameters are largely determined by the corresponding atomic hyperfine interactions. The computed molecular parameters at the dissociation limit deviate at most 11% from the experimentally determined atomic ones.

  3. 57Fe Mössbauer and electrical studies of the (NiO)-(Cr2O3) x-(Fe2O3)2-x system

    NASA Astrophysics Data System (ADS)

    Fayek, M. K.; Ata-Allah, S. S.

    2003-08-01

    From 57Fe Mössbauer measurements carried out on the spinel ferrite under study, the ratio of the integrated intensities of 57Fe A- and B-site subspectra can be evaluated. The composition of the ferrite has been established as (Fe3+)[Ni2+Cr3+xFe3+1-x] for 0.0 ≤ x ≤ 0.6. The composition dependence of the Mössbauer hyperfine parameters (center shift and quadrupole splitting) displays no features in this composition range that would result from a qualitative change in electronic structure. The ac conductivity measurements re-veal a semiconducting behavior with a transition in the conductivity versus temperature curve. The transi-tion temperature is found to decrease linearly with increasing Cr concentration x. The dielectric parameters (and loss (tan δ)) of the studied samples exhibit dipolar relaxation effects. The results of conductivity and dielectric parameters are explained in the light of hopping conduction at the octahedral B sites.

  4. EPR and (57)Fe ENDOR investigation of 2Fe ferredoxins from Aquifex aeolicus.

    PubMed

    Cutsail, George E; Doan, Peter E; Hoffman, Brian M; Meyer, Jacques; Telser, Joshua

    2012-12-01

    We have employed EPR and a set of recently developed electron nuclear double resonance (ENDOR) spectroscopies to characterize a suite of [2Fe-2S] ferredoxin clusters from Aquifex aeolicus (Aae Fd1, Fd4, and Fd5). Antiferromagnetic coupling between the Fe(II), S = 2, and Fe(III), S = 5/2, sites of the [2Fe-2S](+) cluster in these proteins creates an S = 1/2 ground state. A complete discussion of the spin-Hamiltonian contributions to g includes new symmetry arguments along with references to related FeS model compounds and their symmetry and EPR properties. Complete (57)Fe hyperfine coupling (hfc) tensors for each iron, with respective orientations relative to g, have been determined by the use of "stochastic" continuous wave and/or "random hopped" pulsed ENDOR, with the relative utility of the two approaches being emphasized. The reported hyperfine tensors include absolute signs determined by a modified pulsed ENDOR saturation and recovery (PESTRE) technique, RD-PESTRE-a post-processing protocol of the "raw data" that comprises an ENDOR spectrum. The (57)Fe hyperfine tensor components found by ENDOR are nicely consistent with those previously found by Mössbauer spectroscopy, while accurate tensor orientations are unique to the ENDOR approach. These measurements demonstrate the capabilities of the newly developed methods. The high-precision hfc tensors serve as a benchmark for this class of FeS proteins, while the variation in the (57)Fe hfc tensors as a function of symmetry in these small FeS clusters provides a reference for higher-nuclearity FeS clusters, such as those found in nitrogenase. PMID:22872138

  5. Effect of thermal history on Mossbauer signature and hyperfine interaction parameters of copper ferrite

    SciTech Connect

    Modi, K. B. Raval, P. Y.; Dulera, S. V.; Kathad, C. R.; Shah, S. J.; Trivedi, U. N.; Chandra, Usha

    2015-06-24

    Two specimens of copper ferrite, CuFe{sub 2}O{sub 4}, have been synthesized by double sintering ceramic technique with different thermal history i.e. slow cooled and quenched. X-ray diffractometry has confirmed single phase fcc spinel structure for slow cooled sample while tetragonal distortion is present in quenched sample. Mossbauer spectral analysis for slow-cooled copper ferrite reveals super position of two Zeeman split sextets along with paramagnetic singlet in the centre position corresponds to delafossite (CuFeO{sub 2}) phase that is completely absent in quenched sample. The hyperfine interaction parameters are highly influenced by heat treatment employed.

  6. The dynamics of 57Fe nuclei in Fe(II)-DNA and [Fe(II)(1-methyl-2-mercaptoimidazole)2]-DNA condensates.

    PubMed

    Silvestri, Arturo; Ruisi, Giuseppe; Girasolo, Maria Assunta

    2002-11-25

    Alcoholic solutions of FeCl(2) and Fe(II)(Hmmi)(2)Cl(2) (Hmmi=1-methyl-2-mercaptoimidazole) induce calf thymus DNA condensation from aqueous solutions buffered at pH 7.4. A 1:1 Fe(II)-(DNA monomer) stoichiometry is assumed. The (57)Fe Mössbauer hyperfine parameters suggest an octahedral coordination environment, severely distorted, in both Fe(II)-(DNA monomer) and [Fe(II)(Hmmi)(2)]-(DNA monomer) condensates. The dynamic properties of iron nuclei in freeze-dried samples were investigated by means of variable temperature (57)Fe Mössbauer spectroscopy. Mean square displacements, (T), were calculated, such as the effective vibrating mass and the Mössbauer lattice temperature of the solids. increases linearly with the temperature in the whole temperature range explored; the absolute values are typical for lattice or solid-state vibrations. Very similar values for the effective vibrating masses were extracted, suggesting comparable covalency of the bonding interaction between the metal atom and its ligands, while the Mössbauer lattice temperatures show a softening of the lattice for [Fe(II)(Hmmi)(2)]-(DNA monomer) with respect to Fe(II)-(DNA monomer) condensate. PMID:12433425

  7. Experimental and ab initio study of the hyperfine parameters of ZnFe 2 O 4 with defects

    NASA Astrophysics Data System (ADS)

    Quintero, J. Melo; Salcedo Rodríguez, K. L.; Pasquevich, G. A.; Zélis, P. Mendoza; Stewart, S. J.; Rodríguez Torres, C. E.; Errico, L. A.

    2016-12-01

    We present a combined Mössbauer and ab initio study on the influence of oxygen-vacancies on the hyperfine and magnetic properties of the ZnFe 2 O 4 spinel ferrite. Samples with different degree of oxygen-vacancies were obtained from zinc ferrite powder that was thermally treated at different temperatures up to 650 ∘C under vacuum.Theoretical calculations of the hyperfine parameters, magnetic moments and magnetic alignment have been carried out considering different defects such as oxygen vacancies and cation inversion. We show how theoretical and experimental approaches are complementary to characterize the local structure around Fe atoms and interpret the observed changes in the hyperfine parameters as the level of defects increases.

  8. Effect of nanocrystallization on the electrical conductivity enhancement and Moessbauer hyperfine parameters of iron based glasses

    SciTech Connect

    El-Desoky, M.M.; Ibrahim, F.A.; Mostafa, A.G.; Hassaan, M.Y.

    2010-09-15

    Selected glasses of Fe{sub 2}O{sub 3}-PbO{sub 2}-Bi{sub 2}O{sub 3} system have been transformed into nanomaterials by annealing at temperature close to crystallization temperature (T{sub c}) for 1 h. The effects of the annealing of the present samples on its structural and electrical properties were studied by Moessbauer spectroscopy, transmission electron micrograph (TEM), differential scanning calorimeter (DSC) and dc conductivity ({sigma}). Moessbauer spectroscopy was used in order to determine the states of iron and its hyperfine structure. The effect of nanocrystalization on the Moessbauer hyperfine parameters did not exhibit significant modifications in present glasses. However, in case of glass ceramic nanocrystals show a distinct decrease in the quadrupole splitting ({Delta}) is observed, reflecting an evident decrease in the distortion of structural units like FeO{sub 4} units. In general, the Moessbauer parameters of the nano-crystalline phase exhibit tendency to increase with PbO{sub 2} content. TEM of as-quenched glasses confirm the homogeneous and essentially featureless morphology. TEM of the corresponding glass ceramic nanocrystals indicates nanocrystals embedded in the glassy matrix with average particle size of about 32 nm. The crystallization temperature (T{sub c}) was observed to decrease with PbO{sub 2} content. The glass ceramic nanocrystals obtained by annealing at T{sub c} exhibit improvement of electrical conductivity up to four orders of magnitude than the starting glasses. This considerable improvement of electrical conductivity after nanocrystallization is attributed to formation of defective, well-conducting phases 'easy conduction paths' along the glass-crystallites interfaces.

  9. Study of 57 Fe Mössbauer effect in RFe2Zn20 ( R = Lu, Yb, Gd)

    DOE PAGESBeta

    Bud’ko, Sergey L.; Kong, Tai; Ma, Xiaoming; Canfield, Paul C.

    2015-08-04

    In this document we report measurements of 57Fe Mössbauer spectra for RFe2Zn20 (R = Lu, Yb, Gd) from ~ 4.5 K to room temperature. The obtained isomer shift values are very similar for all three compounds, their temperature dependence was analyzed within the Debye model and resulted in an estimate of the Debye temperatures of 450-500 K. The values of quadrupole splitting at room temperature change with the cubic lattice constant a in a linear fashion. For GdFe2Zn20, ferromagnetic order is seen as an appearance of a sextet in the spectra. The 57Fe site hyperfine field for T → 0more » was evaluated to be ~ 2.4 T.« less

  10. Estimating the hyperfine coupling parameters of the avian compass by comprehensively considering the available experimental results.

    PubMed

    Xu, Bao-Ming; Zou, Jian; Li, Jun-Gang; Shao, Bin

    2013-09-01

    Migratory birds can utilize the geomagnetic field for orientation and navigation through a widely accepted radical-pair mechanism. Although many theoretical works have been done, the available experimental results have not been fully considered, especially the temporary disorientation induced by the field which is increased by 30% of the geomagnetic field and the disorientation of the very weak resonant field of 15 nT. In this paper, we consider the monotonicity of the singlet yield angular profile as the prerequisite of direction sensitivity, and find that for some optimal values of the hyperfine coupling parameters (that is, the order of 10^{-7}∼10^{-6} meV) the experimental results available so far can be satisfied. We also investigate the effects of two decoherence environments and demonstrate that, in order to satisfy the available experimental results, the decoherence rate should be lower than the recombination rate. Finally, we investigate the effects of the fluctuating magnetic noises and find that the vertical noise destroys the monotonicity of the profile completely, but the parallel noise preserves the monotonicity perfectly and even can enhance the direction sensitivity. PMID:24125290

  11. Level Densities and Radiative Strength Functions in 56FE and 57FE

    SciTech Connect

    Tavukcu, E

    2002-12-10

    Understanding nuclear level densities and radiative strength functions is important for pure and applied nuclear physics. Recently, the Oslo Cyclotron Group has developed an experimental method to extract level densities and radiative strength functions simultaneously from the primary {gamma} rays after a light-ion reaction. A primary {gamma}-ray spectrum represents the {gamma}-decay probability distribution. The Oslo method is based on the Axel-Brink hypothesis, according to which the primary {gamma}-ray spectrum is proportional to the product of the level density at the final energy and the radiative strength function. The level density and the radiative strength function are fit to the experimental primary {gamma}-ray spectra, and then normalized to known data. The method works well for heavy nuclei. The present measurements extend the Oslo method to the lighter mass nuclei {sup 56}Fe and {sup 57}Fe. The experimental level densities in {sup 56}Fe and {sup 57}Fe reveal step structure. This step structure is a signature for nucleon pair breaking. The predicted pairing gap parameter is in good agreement with the step corresponding to the first pair breaking. Thermodynamic quantities for {sup 56}Fe and {sup 57}Fe are derived within the microcanonical and canonical ensembles using the experimental level densities. Energy-temperature relations are considered using caloric curves and probability density functions. The differences between the thermodynamics of small and large systems are emphasized. The experimental heat capacities are compared with the recent theoretical calculations obtained in the Shell Model Monte Carlo method. Radiative strength functions in {sup 56}Fe and {sup 57}Fe have surprisingly high values at low {gamma}-ray energies. This behavior has not been observed for heavy nuclei, but has been observed in other light- and medium-mass nuclei. The origin of this low {gamma}-ray energy effect remains unknown.

  12. {sup 57}Fe and {sup 119}Sn Moessbauer Effect Study of Fe-Sn-B Amorphous Alloys

    SciTech Connect

    Miglierini, M.; Rusakov, V. S.

    2010-07-13

    Ribbons of Fe{sub 100-x}Sn{sub 5}B{sub x} (x = 15, 17, 20) metallic glass are studied using {sup 57}Fe and {sup 119}Sn Moessbauer spectrometry. The obtained Moessbauer spectra are evaluated by distributions of hyperfine magnetic fields in addition to crystalline components. The as-quenched alloys are XRD amorphous for x =15 and 17 whereas for x =20, traces of quenched-in crystallites are revealed. Progress of crystallization is followed on samples annealed for 30 min at temperatures that cover the first crystallization peak. The evolution of crystalline fraction as well as average values of hyperfine magnetic fields and isomer shifts are discussed as a function of the alloy composition and temperature of annealing.

  13. Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds

    NASA Astrophysics Data System (ADS)

    Belošević-Čavor, Jelena; Koteski, V.; Radaković, J.; Cekić, B.

    2009-05-01

    Using ab initio density-functional theory approach the electric field gradients (EFGs) and hyperfine magnetic fields (HMFs) for the isostructural C14 Laves-phase compounds HfCr2 , HfFe2 , HfMn2 , ZrCr2 , and ZrMn2 are calculated and compared with the available experimental data from time differential perturbed angular-correlation (TDPAC) spectroscopy. In addition, supercell calculations of the hyperfine interaction parameters at the nucleus of the substitutional Ta impurity are used to elucidate the role played by the Ta probe in the TDPAC measurements of Hf and Zr C14 Laves phases and solve the controversy related to the origin of the HMF in the C14 HfFe2 compound.

  14. Anisotropy of hyperfine interactions as a tool for interpretation of NMR spectra in magnetic materials.

    PubMed

    Chlan, V; Stěpánková, H; Rezníček, R; Novák, P

    2011-07-01

    Approach for interpretation of nuclear magnetic resonance (NMR) spectra in magnetic materials is presented, consisting in employing the anisotropy of hyperfine interaction. The anisotropic parts of hyperfine magnetic fields on (57)Fe nuclei are calculated ab initio for a model example of lithium ferrite and utilized to assign the experimental NMR spectral lines to iron sites in the crystal structure. PMID:21536415

  15. Evolution of hyperfine parameters across a quantum critical point in CeRhIn5

    NASA Astrophysics Data System (ADS)

    Lin, C. H.; Shirer, K. R.; Crocker, J.; Dioguardi, A. P.; Lawson, M. M.; Bush, B. T.; Klavins, P.; Curro, N. J.

    2015-10-01

    We report nuclear magnetic resonance (NMR) data for both the In(1) and In(2) sites in the heavy-fermion material CeRhIn5 under hydrostatic pressure. The Knight shift data reveal a suppression of the hyperfine coupling to the In(1) site as a function of pressure, and the electric field gradient να α at the In(2) site exhibits a change of slope d να α/d P at Pc 1=1.75 GPa. These changes to the coupling constants reflect alterations to the electronic structure at the quantum critical point.

  16. Hyperfine Parameters for Aluminum Hydride: An ab Initio Molecular Orbital Study

    NASA Astrophysics Data System (ADS)

    Gee, Myrlene; Wasylishen, Roderick E.

    2001-06-01

    An extensive ab initio molecular orbital study of the 27Al nuclear spin-rotation and nuclear quadrupolar coupling constants in aluminum hydride, AlH, has been performed. The 27Al nuclear spin-rotation constant (C⊥), calculated to be approximately 300 kHz, was neglected in a previous analysis of the hyperfine structure in the microwave spectrum (M. Goto and S. Saito, Astrophys. J.452, L147-148 (1995)). Unfortunately, the ab initio calculations do not provide a definitive value for the aluminum nuclear quadrupolar coupling constant, but suggest a value of -49±4 MHz. It is apparent that the microwave study of AlH should be repeated.

  17. Mössbauer spectroscopic study of 57Fe metabolic transformations in the rhizobacterium Azospirillum brasilense Sp245

    NASA Astrophysics Data System (ADS)

    Kamnev, Alexander A.; Tugarova, Anna V.; Kovács, Krisztina; Biró, Borbála; Homonnay, Zoltán; Kuzmann, Ernő

    2014-04-01

    Preliminary 57Fe transmission Mössbauer spectroscopic data were obtained for the first time for live cells of the plant-growth-promoting rhizobacterium Azospirillum brasilense (wild-type strain Sp245) grown aerobically with 57FeIII-nitrilotriacetate (NTA) complex as a sole source of iron. The results obtained have shown that live cells actively reduce part of the assimilated iron(III) to iron(II), the latter amounting up to 33 % of total cellular iron after 18 h of growth, and 48 % after additional 3 days of storage of the dense wet cell suspension in nutrient-free saline solution in air at room temperature (measured at 80 K). The cellular iron(II) was found to be represented by two quadrupole doublets of different high-spin forms, while the parameters of the cellular iron(III) were close to those typical for bacterioferritins.

  18. Structural, electrical, magnetic and 57Fe Mössbauer study of polycrystalline multiferroic DyFeO3

    NASA Astrophysics Data System (ADS)

    Reddy, S. Shravan Kumar; Raju, N.; Reddy, Ch. Gopal; Reddy, P. Yadagiri; Reddy, K. Rama; Reddy, V. Raghavendra

    2015-12-01

    Structural, Raman spectroscopy, leakage current density, temperature dependent magnetization and Mössbauer measurements of polycrystalline DyFeO3 (DFO) prepared through sol-gel route are reported in this paper. Phase purity and structure of the prepared sample is confirmed from x-ray diffraction and Raman spectroscopy measurements. The room temperature leakage current density (J-E) measurements indicate that Ohmic contribution and space charge limited conduction are the dominating mechanisms at low and high applied electric fields respectively. Signatures of Fe3+ spin reorientation transition (TSR) and the antiferromagnetic ordering of Dy3+ ions are observed from the temperature dependent (10-350 K) magnetization data. The M-H data measured at 2 K shows the field induced metamagnetic transition. Internal hyperfine field obtained from temperature dependent (5-300 K) 57Fe Mössbauer measurements is observed to decrease below the TSR and further found to increase till 5 K indicating the contribution of Dy3+ magnetic ordering on the hyperfine field of Fe nucleus.

  19. First-principles study of boron oxygen hole centers in crystals: Electronic structures and nuclear hyperfine and quadrupole parameters

    SciTech Connect

    Li Zucheng; Pan Yuanming

    2011-09-15

    The electronic structures, nuclear hyperfine coupling constants, and nuclear quadrupole parameters of fundamental boron oxygen hole centers (BOHCs) in zircon (ZrSiO{sub 4}, I4{sub 1}/amd) and calcite (CaCO{sub 3}, R3c) have been investigated using ab initio Hartree-Fock (HF) and various density functional theory (DFT) methods based on the supercell models with all-electron localized basis sets. Both exact HF exchange and appropriate correlation functionals are important in describing the BOHCs, and the parameter-free hybrid method based on Perdew, Burke, and Ernzerhof density functionals (PBE0) turns out to be the best DFT method in reproducing the electron paramagnetic resonance (EPR) data. Our results reveal three distinct types of simple-spin (S = 1/2) [BO{sub 3}]{sup 2-} centers in calcite: (i) the classic [BO{sub 3}]{sup 2-} radical with the D{sub 3h} symmetry and the unpaired spin equally distributed on the three oxygen atoms (i.e. the O{sub 3}{sup 5-} type); (ii) the previously reported [BO{sub 2}]{sup 0} center with the unpaired spin equally distributed on two of the three oxygen atoms (O{sub 2}{sup 3-}); and (iii) a new variety with {approx}90% of its unpaired spin localized on one (O{sup -}) of the three oxygen atoms with a long B-O bond (1.44 A). Calculations confirm the unusual [BO{sub 4}]{sup 0} center in zircon and show it to arise from a highly distorted configuration with 90% of the unpaired spin on one oxygen atom that has a considerably longer B-O bond (1.68 A) than its three counterparts (1.45 A). The calculated magnitudes and directions of {sup 11}B and {sup 17}O hyperfine coupling constants and nuclear quadrupole constants for the [BO{sub 4}]{sup 0} center in zircon are in excellent agreement with the 15 K EPR experimental data. These BOHCs are all characterized by a small negative spin density on the central B atom arising from spin polarization. Our calculations also demonstrate that the spin densities on BOHCs are affected substantially by

  20. Mechanically-induced disorder in CaFe2As2: A 57Fe Mössbauer study

    DOE PAGESBeta

    Ma, Xiaoming; Ran, Sheng; Canfield, Paul C.; Bud'ko, Sergey L.

    2015-10-17

    57Fe Mössbauer spectroscopy was used to perform a microscopic study on the extremely pressure and strain sensitive compound, CaFe2As2, with different degrees of strain introduced by grinding and annealing. At the base temperature, in the antiferromagnetic/orthorhombic phase, compared to a sharp sextet Mössbauer spectrum of single crystal CaFe2As2, which is taken as an un-strained sample, an obviously broadened sextet and an extra doublet were observed for ground CaFe2As2 powders with different degrees of strain. The Mössbauer results suggest that the magnetic phase transition of CaFe2As2 can be inhomogeneously suppressed by the grinding induced strain to such an extent that themore » antiferromagnetic order in parts of the grains forming the powdered sample remain absent all the way down to 4.6 K. However, strain has almost no effect on the temperature dependent hyperfine magnetic field in the grains with magnetic order. Additional electronic and asymmetry information was obtained from the isomer shift and quadrupole splitting. Similar isomer shift values in the magnetic phase for samples with different degrees of strain, indicate that the stain does not bring any significant variation of the electronic density at 57Fe nucleus position. As a result, the absolute values of quadrupole shift in the magnetic phase decrease and approach zero with increasing degrees of strain, indicating that the strain reduces the average lattice asymmetry at Fe atom position.« less

  1. Search for resonant absorption of solar axions emitted in M1 transition in 57Fe nuclei

    NASA Astrophysics Data System (ADS)

    Derbin, A. V.; Egorov, A. I.; Mitropol'Sky, I. A.; Muratova, V. N.; Semenov, D. A.; Unzhakov, E. V.

    2009-08-01

    A search for resonant absorption of 14.4 keV solar axions by a 57Fe target was performed. The Si(Li) detector placed inside the low-background setup was used to detect the γ-quanta appearing in the deexcitation of the 14.4 keV nuclear level: A+57Fe→57Fe*→57Fe+ γ. The new upper limit for the hadronic axion mass has been obtained of m A ≤159 eV (95% c.l.) ( S=0.5, z=0.56).

  2. Structural magnetic and Mossbauer study of 57Fe doped La2/3Ca1/3Mn1-xFexO3 (0≥x≥0.1) manganites

    NASA Astrophysics Data System (ADS)

    Sánchez, L. C.; Durango, D.; Arnache, O.

    2016-02-01

    We have studied the effect of 57Fe substitution on structural and magnetic properties of La2/3Ca1/3Mn1-xFexO3 (LCMFO; x=0, 5 and 10%) manganites. The powders were prepared by the solid state reaction method, and the final products were characterized by X-Ray Diffraction (XRD), Mössbauer Spectrometry and Magnetic Measurements. Only one single phase corresponding to the manganite phase was detected without the presence of impurities or iron phases. The hyperfine parameters of Mossbauer spectra (MS), taken at different temperatures for the doped samples, reveal the only presence of Fe3+ ions in octahedral coordination. At low temperatures, the MS spectra were fitted with a model of three components associated to three magnetic phases of iron (ferromagnetic and paramagnetic states). These ordered and not ordered magnetic phases are related to the effects of grain size distribution in LCMFO samples. Finally, significant changes were observed in the saturation magnetization, Curie temperature and coercivity field with increasing of iron doping level.

  3. Sensitivity of 57Fe emission Mössbauer spectroscopy to Ar and C induced defects in ZnO

    NASA Astrophysics Data System (ADS)

    Bharuth-Ram, K.; Mølholt, T. E.; Langouche, G.; Geburt, S.; Ronning, C.; Doyle, T. B.; Gunnlaugsson, H. P.; Johnston, K.; Mantovan, R.; Masenda, H.; Naidoo, D.; Ncube, M.; Gislason, H.; Ólafsson, S.; Weyer, G.

    2016-12-01

    Emission Mössbauer Spectroscopy (eMS) measurements, following low fluence (<1012 cm-2) implantation of 57Mn (t 1/2 = 1.5 min.) into ZnO single crystals pre-implanted with Ar and C ions, has been utilized to test the sensitivity of the 57Fe eMS technique to the different types of defects generated by the different ion species. The dominant feature of the Mössbauer spectrum of the Ar implanted ZnO sample was a magnetic hyperfine field distribution component, attributed to paramagnetic Fe3+, while that of the C implanted sample was a doublet attributed to substitutional Fe2+ forming a complex with the C dopant ions in the 2- state at O vacancies. Magnetization measurements on the two samples, on the other hand, yield practically identical m(H) curves. The distinctly different eMS spectra of the two samples display the sensitivity of the probe nucleus to the defects produced by the different ion species.

  4. Mechanically - induced disorder in CaFe2As2: a 57Fe Mössbauer study

    NASA Astrophysics Data System (ADS)

    Ma, Xiaoming; Ran, Sheng; Canfield, Paul C.; Bud'Ko, Sergey L.

    57 Fe Mössbauer spectroscopy was used to study an extremely pressure and strain sensitive compound, CaFe2As2, with different degrees of strain introduced by grinding and annealing. At the base temperature, in the antiferromagnetic/orthorhombic phase, compared to a sharp sextet Mössbauer spectrum of single crystal CaFe2As2, which is taken as an un-strained sample, an obviously broadened sextet and an extra doublet were observed for ground CaFe2As2 powders with different degrees of strain. The Mössbauer results suggest that the magnetic phase transition of CaFe2As2 can be inhomogeneously suppressed by the grinding induced strain to such an extent that the antiferromagnetic order in parts of the grains forming the powdered sample remain absent all the way down to 4.6 K. However, strain has almost no effect on the temperature dependent hyperfine magnetic field in the grains with magnetic order. The quadrupole shift in the magnetic phase approachs zero with increasing degrees of strain, indicating that the strain reduces the average lattice asymmetry at Fe atom position. Supported by US DOE under the Contract No. DE-AC02-07CH11358 and by the China Scholarship Council.

  5. Multiple superhyperfine fields in a {DyFe2Dy} coordination cluster revealed using bulk susceptibility and (57)Fe Mössbauer studies.

    PubMed

    Peng, Yan; Mereacre, Valeriu; Anson, Christopher E; Powell, Annie K

    2016-08-01

    A [DyFeDy(μ3-OH)2(pmide)2(p-Me-PhCO2)6] coordination cluster, where pmideH2 = N-(2-pyridylmethyl)iminodiethanol, has been synthesized and the magnetic properties studied. The dc magnetic measurements reveal dominant antiferromagnetic interactions between the metal centres. The ac measurements reveal zero-field quantum tunnelling of the magnetisation (QTM) which can be understood, but not adequately modelled, in terms of at least three relaxation processes when appropriate static (dc) fields are applied. To investigate this further, (57)Fe Mössbauer spectroscopy was used and well-resolved nuclear hyperfine structures could be observed, showing that on the Mössbauer time scale, without applied field or else with very small applied fields, the iron nuclei experience three or more superhyperfine fields arising from the slow magnetisation reversal of the strongly polarized fields of the Dy(III) ions. PMID:27424877

  6. Probe Mössbauer spectroscopy of mechanical alloying in binary Cr‐{sup 57}Fe(1 at%) system

    SciTech Connect

    Elsukov, Evgeny P. Kolodkin, Denis A. Ul'yanov, Alexander L. Porsev, Vitaly E.

    2014-10-27

    Solid state reactions during mechanical alloying (MA) in a binary mixture of powdered Cr and {sup 57}Fe in atomic ratio of 99:1 have been studied using {sup 57}Fe Mössbauer spectroscopy, X-ray diffraction and Auger spectrometry. The proposed model of MA includes formation of Cr(Fe){sub x}O{sub y} oxides at the contact places of Cr and Fe particles, formation of nanostructure with simultaneous dissolution of the oxides, penetration of Fe atoms along grain boundaries in close-to-boundary distorted zones of interfaces in a substitutional position, formation of the substitutional solid solution of Fe in Cr in the body of grains. It was shown that the increase in the BCC lattice parameter on increasing the milling time is due to the dissolution of oxides and formation of interstitial solid solution of O in Cr. There were established substantial differences in consumption of BCC Fe in a Mg → Al → Si → Cr sequence due to the major role of chemical interaction of Mg(Al,Si,Cr) with Fe.

  7. Hyperfine fields in Fe-Ni-X alloys and their application to a study of tempering of 9Ni steel

    SciTech Connect

    Fultz, B.; Morris, J.W. Jr.

    1984-12-01

    Hyperfine interactions due to solutes in Fe-Ni-X alloys were systematized, and interpreted with a model of linear response of hyperfine magnetic fields to magnetic moments. The effects of solutes on the /sup 57/Fe hmf were used for chemical analysis of the austenite formed in 9Ni steel during tempering. Diffusion kinetics of the Ni and X solutes were found to play an important role in the formation of the austenite particles.

  8. Mössbauer evidence of 57Fe3O4 based ferrofluid biodegradation in the brain

    NASA Astrophysics Data System (ADS)

    Polikarpov, D.; Cherepanov, V.; Chuev, M.; Gabbasov, R.; Mischenko, I.; Nikitin, M.; Vereshagin, Y.; Yurenia, A.; Panchenko, V.

    2014-04-01

    The ferrofluid, based on 57Fe isotope enriched Fe3O4 nanoparticles, was synthesized, investigated by Mössbauer spectroscopy method and injected transcranially in the ventricle of the rat brain. The comparison of the Mössbauer spectra of the initial ferrofluid and the rat brain measured in two hours and one week after the transcranial injection allows us to state that the synthesized magnetic 57Fe3O4 nanoparticles undergo intensive biodegradation in live brain and, therefore, they can be regarded as a promising target for a new method of radionuclide-free Mössbauer brachytherapy.

  9. 57Fe quadrupole splitting and isomer shift in various oxyhemoglobins: study using Mössbauer spectroscopy

    NASA Astrophysics Data System (ADS)

    Oshtrakh, M. I.; Berkovsky, A. L.; Kumar, A.; Kundu, S.; Vinogradov, A. V.; Konstantinova, T. S.; Semionkin, V. A.

    2010-04-01

    A comparative study of normal human, rabbit and pig oxyhemoglobins and oxyhemoglobin from patients with chronic myeloleukemia and multiple myeloma using Mössbauer spectroscopy with a high velocity resolution demonstrated small variations of the 57Fe quadrupole splitting and isomer shift. These variations may be a result of small structural differences in the heme iron stereochemistry of various hemoglobins.

  10. Evaluation of nitrogen nuclear hyperfine and quadrupole coupling parameters for the proximal imidazole in myoglobin-azide, -cyanide, and -mercaptoethanol complexes by electron spin echo envelope modulation spectroscopy.

    PubMed

    Magliozzo, R S; Peisach, J

    1993-08-24

    Electron spin echo envelope modulation (ESEEM) spectroscopy and computer simulation of spectra has been used to evaluate the nitrogen nuclear hyperfine and quadrupole coupling parameters for the proximal imidazole nitrogen directly coordinated to iron in three low-spin heme complexes, myoglobin-azide, -cyanide, and -mercaptoethanol (MbN3, MbCN, and MbRS). The variability in the weak electron-nuclear coupling parameters reveals the electronic flexibility within the heme group that depends on properties of the exogenous ligands. For example, the isotropic component of the nitrogen nuclear hyperfine coupling ranges from 4.4 MHz for MbN3 to 2.2 MHz for both MbCN and MbRS. The weaker coupling in MbCN and MbRS is taken as evidence for delocalization of unpaired electron spin from iron into the exogenous anionic ligands. The value of e2Qq, the nuclear quadrupole coupling constant for the axial imidazole nitrogen in MbCN and MbRS, was 2.5 MHz but was significantly larger, 3.2 MHz, in MbN3. This large value is considered evidence for a weakened sigma bond between the proximal imidazole and ferric iron in this form, and for a feature contributing to the origin of the high spin-low spin equilibrium exhibited by MbN3 [Beetlestone, J., & George, P. (1964) Biochemistry 5, 707-714]. The ESEEM results have allowed a correlation to be made between the orientation of the g tensor axes, the orientation of the p-pi orbital of the proximal imidazole nitrogen, and sigma- and pi-bonding features of the axial ligands. Furthermore, the proximal imidazole is suggested to act as a pi-acceptor in low-spin heme complexes in order to support strong sigma electron donation from the lone pair orbital to iron. An evaluation of the nitrogen nuclear hyperfine coupling parameters for the porphyrin pyrrole sites in MbRS reveals a large inequivalence in isotropic components consistent with an orientation of rhombic axes (and g tensor axes) that eclipses the Fe-Npyrrole vector directions. PMID:8395204

  11. Vibration DOS of 57Fe and Zn doped rutile Sn(Sb) oxides

    NASA Astrophysics Data System (ADS)

    Nomura, Kiyoshi; Rykov, Alexandre; Németh, Zoltán; Yoda, Yoshitaka

    2012-03-01

    Sn oxides co-doped with Zn, Sb and 57Fe were prepared by sol-gel method, and especially the doping effect of non-magnetic Zn ions was studied. The bulk saturation magnetization is in accordance with the intensity of the magnetic component in Mössbauer spectra. The nuclear inelastic scattering (NIS) spectra of these compounds were measured in SPring 8. The vibration density of states (VDOS) of 57Fe doped Sn(Sb) oxides showed that the softening peaks around 15-20 meV appeared by doping less than 10% Zn ions. The clusters of non-magnetic ZnFe2O4 may be most probably formed under the limit of XRD detections. The results suggest that the strengthening of ferromagnetism, which appears in the dilute Zn doping, may occur due to the spin arrangement of dilute Fe3 + through magnetic defects rather than the formation of magnetic iron oxides.

  12. 57 Fe Mössbauer probe of spin crossover thin films on a bio-membrane

    NASA Astrophysics Data System (ADS)

    Naik, Anil D.; Garcia, Yann

    2012-03-01

    An illustrious complex [Fe(ptz)6](BF4)2 (ptz = 1-propyl-tetrazole) ( 1) which was produced in the form of submicron crystals and thin film on Allium cepa membrane was probed by 57Fe Mossbauer spectroscopy in order to follow its intrinsic spin crossover. In addition to a weak signal that corresponds to neat SCO compound significant amount of other iron compounds are found that could have morphed from 1 due to specific host-guest interaction on the lipid-bilayer of bio-membrane. Further complimentary information about biogenic role of membrane, was obtained from variable temperature Mossbauer spectroscopy on a ~5% enriched [57Fe(H2O)6](BF4)2 salt on this membrane.

  13. Test of level density models from reactions of {sup 6}Li on {sup 58}Fe and {sup 7}Li on {sup 57}Fe

    SciTech Connect

    Oginni, B. M.; Grimes, S. M.; Voinov, A. V.; Adekola, A. S.; Brune, C. R.; Carter, D. E.; Heinen, Z.; Jacobs, D.; Massey, T. N.; O'Donnell, J. E.; Schiller, A.

    2009-09-15

    The reactions of {sup 6}Li on {sup 58}Fe and {sup 7}Li on {sup 57}Fe have been studied at 15 MeV beam energy. These two reactions produce the same compound nucleus, {sup 64}Cu. The charged particle spectra were measured at backward angles. The data obtained have been compared with Hauser-Feshbach model calculations. The level density parameters of {sup 63}Ni and {sup 60}Co have been obtained from the particle evaporation spectra. We also find contributions from the break up of the lithium projectiles to the low energy region of the {alpha} spectra.

  14. Progressive oxidation of pyrite in five bituminous coal samples: An As XANES and 57Fe Mössbauer spectroscopic study

    USGS Publications Warehouse

    Kolker, Allan; Huggins, Frank E.

    2007-01-01

    Naturally occurring pyrite commonly contains minor substituted metals and metalloids (As, Se, Hg, Cu, Ni, etc.) that can be released to the environment as a result of its weathering. Arsenic, often the most abundant minor constituent in pyrite, is a sensitive monitor of progressive pyrite oxidation in coal. To test the effect of pyrite composition and environmental parameters on the rate and extent of pyrite oxidation in coal, splits of five bituminous coal samples having differing amounts of pyrite and extents of As substitution in the pyrite, were exposed to a range of simulated weathering conditions over a period of 17 months. Samples investigated include a Springfield coal from Indiana (whole coal pyritic S = 2.13 wt.%; As in pyrite = detection limit (d.l.) to 0.06 wt.%), two Pittsburgh coal samples from West Virginia (pyritic S = 1.32–1.58 wt.%; As in pyrite = d.l. to 0.34 wt.%), and two samples from the Warrior Basin, Alabama (pyritic S = 0.26–0.27 wt.%; As in pyrite = d.l. to 2.72 wt.%). Samples were collected from active mine faces, and expected differences in the concentration of As in pyrite were confirmed by electron microprobe analysis. Experimental weathering conditions in test chambers were maintained as follows: (1) dry Ar atmosphere; (2) dry O2 atmosphere; (3) room atmosphere (relative humidity ∼20–60%); and (4) room atmosphere with samples wetted periodically with double-distilled water. Sample splits were removed after one month, nine months, and 17 months to monitor the extent of As and Fe oxidation using As X-ray absorption near-edge structure (XANES) spectroscopy and 57Fe Mössbauer spectroscopy, respectively. Arsenic XANES spectroscopy shows progressive oxidation of pyritic As to arsenate, with wetted samples showing the most rapid oxidation. 57Fe Mössbauer spectroscopy also shows a much greater proportion of Fe3+ forms (jarosite, Fe3+ sulfate, FeOOH) for samples stored under wet conditions, but much less

  15. On the observability of optically thin coronal hyperfine structure lines

    SciTech Connect

    Chatzikos, M.; Ferland, G. J.; Williams, R. J. R.; Fabian, A. C.

    2014-06-01

    We present CLOUDY calculations for the intensity of coronal hyperfine lines in various environments. We model indirect collisional and radiative transitions, and quantify the collisionally excited line emissivity in the density-temperature phase space. As an observational aid, we also express the emissivity in units of that in the 0.4-0.7 keV band. For most hyperfine lines, knowledge of the X-ray surface brightness and the plasma temperature is sufficient for rough estimates. We find that the radiation fields of both Perseus A and Virgo A can enhance the populations of highly ionized species within 1 kpc. They can also enhance line emissivity within the cluster core. This could have implications for the interpretation of spectra around bright active galactic nuclei. We find the intensity of the {sup 57}Fe XXIV λ3.068 mm line to be about two orders of magnitude fainter than previously thought, at ∼20 μK. Comparably bright lines may be found in the infrared. Finally, we find the intensity of hyperfine lines in the Extended Orion Nebula to be low, due to the shallow sightline. Observations of coronal hyperfine lines will likely be feasible with the next generation of radio and submillimeter telescopes.

  16. Structural and 57Fe Mössbauer study of EuCr1 - x Fe x O3 nanocrystalline particles

    NASA Astrophysics Data System (ADS)

    Widatallah, H. M.; Al-Shahumi, T. M. H.; Gismelseed, A. M.; Klencsár, Z.; Al-Rawas, A. D.; Al-Omari, I. A.; Elzain, M. E.; Yousif, A. A.; Pekala, M.

    2012-03-01

    A structural and Mössbauer study of mechanosynthesized EuCr1 - xFexO3 nanocrystalline particles (˜20-30 nm) is presented. The lattice parameters increase with increasing x-value leading to an increasingly distorted structure. The crystallite sizes range between 20 nm and 30 nm. Magnetic and 57Fe Mössbauer measurements show the samples with x < 0.7 to be paramagnetic and those with x ≥ 0.7 to be partially superparamagnetic at 298 K. The 78 K Mössbauer spectra of the samples with x = 0.3-1.0 are composed of well-resolved two sextets that are explicable in terms of the structural model that we recently have proposed for the EuCrO3 nanoparticles according to which the transition metal ions and Eu3 + partly exchange their usual sites in the perovskite-related structure (Widatallah et al. J Phys D Appl Phys 44:265403, 2011). Consequently, the two sextets obtained at 78 K refer to Fe3 + ions at the usual B-octahedral site and the A-dodecahedral site usually occupied by Eu3 + .

  17. The 57Fe Synchrotron Mössbauer Source at the ESRF.

    PubMed

    Potapkin, Vasily; Chumakov, Aleksandr I; Smirnov, Gennadii V; Celse, Jean Philippe; Rüffer, Rudolf; McCammon, Catherine; Dubrovinsky, Leonid

    2012-07-01

    The design of a (57)Fe Synchrotron Mössbauer Source (SMS) for energy-domain Mössbauer spectroscopy using synchrotron radiation at the Nuclear Resonance beamline (ID18) at the European Synchrotron Radiation Facility is described. The SMS is based on a nuclear resonant monochromator employing pure nuclear reflections of an iron borate ((57)FeBO(3)) crystal. The source provides (57)Fe resonant radiation at 14.4 keV within a bandwidth of 15 neV which is tunable in energy over a range of about ±0.6 µeV. In contrast to radioactive sources, the beam of γ-radiation emitted by the SMS is almost fully resonant and fully polarized, has high brilliance and can be focused to a 10 µm × 5 µm spot size. Applications include, among others, the study of very small samples under extreme conditions, for example at ultrahigh pressure or combined high pressure and high temperature, and thin films under ultrahigh vacuum. The small cross section of the beam and its high intensity allow for rapid collection of Mössbauer data. For example, the measuring time of a spectrum for a sample in a diamond anvil cell at ∼100 GPa is around 10 min, whereas such an experiment with a radioactive point source would take more than one week and the data quality would be considerably less. The SMS is optimized for highest intensity and best energy resolution, which is achieved by collimation of the incident synchrotron radiation beam and thus illumination of the high-quality iron borate crystal within a narrow angular range around an optimal position of the rocking curve. The SMS is permanently located in an optics hutch and is operational immediately after moving it into the incident beam. The SMS is an in-line monochromator, i.e. the beam emitted by the SMS is directed almost exactly along the incident synchrotron radiation beam. Thus, the SMS can be easily utilized with all existing sample environments in the experimental hutches of the beamline. Owing to a very strong

  18. Anisotropic hyperfine field fluctuation in La{sub 0.67}Ca{sub 0.33}Mn{sub 0.99}Fe{sub 0.01}O{sub 3}

    SciTech Connect

    Kim, C.S.; Park, S.I.; Sur, J.C.; Lee, B.W.

    1999-09-01

    Colossal magnetoresistance (CMR), Moessbauer spectra, and neutron diffraction of the iron-doped manganite, La{sub 0.67}Ca{sub 0.33}Mn{sub 0.99} {sup 57}Fe{sub 0.01}O{sub 3}, have been studied. The crystal structure is found to be cubic perovskite with the lattice parameter a{sub 0} = 3.868 {angstrom}. It is notable that the Curie temperature, T{sub c} = 270 K, line broadening and 1,6 and 3,4 line-width difference appear to suggest anisotropic hyperfine field fluctuation. The temperature dependence of the effective anisotropy energy is also found to decrease rapidly with increasing temperature.

  19. 57FE Mössbauer spectroscopy studies of Tektites from Khon Kaen, Ne Thailand

    NASA Astrophysics Data System (ADS)

    Costa, B. F. O.; Klingelhöfer, G.; Alves, E. I.

    2014-01-01

    Room temperature 57Fe Mössbauer effect spectroscopy has been used to investigate the local Fe environment in a set of indochinite tektites from Thailand. A MIMOS II spectrometer in backscattering geometry has been used in the study, so that no sample preparation at all was required. The spectra have been analysed in terms of discrete spectral components using Voigt functions. The results are similar to those obtained with analysis done with quadrupole splitting distributions. In all cases the Mössbauer spectra show a broadened asymmetric quadrupole split doublet. The Fe 2+ sites have been distinguished in Fe with octahedral and tetrahedral coordination. The Fe3+ /Fe2+ and Fe2+ tetrahedral/octahedral ratios have been determined from the relative areas of the various spectral components. Their values have been discussed in the light of actual literature.

  20. The road to Fe16N2 formation in N + implanted 57Fe enriched films

    NASA Astrophysics Data System (ADS)

    Leroy, E.; Djega-Mariadassou, C.; Bernas, H.; Kaitasov, O.; Krishnan, R.; Tessier, M.

    1995-07-01

    20 keV N+ ions have been implanted on 57Fe enriched Fe films and RF deposited on glass and NaCl substrates with various fluences up to 3.0×1016 N+/cm2. Conversion electron Mossbauer spectroscopy and transmission electron microscopy measurements performed at room temperature on the as-implanted samples reveal the presence of α-Fe, α'-martensite, and ɛ-Fe3-xN phases. α″-Fe16N2 is only detected after a subsequent annealing at 220 °C; α'-martensite with a low nitrogen content appears as the precursor of α″, The additional nitrogen content needed for this process is supplied by the ɛ phase.

  1. Nuclear Bragg scattering studies in [sup 57]Fe with synchrotron radiation

    SciTech Connect

    Haustein, P.E.

    1993-01-01

    Studies of nuclear Bragg x-ray scattering of synchrotron radiation, using crystals of [alpha]-[sup 57]Fe[sub 2]O[sub 3], have been carried out at the NSLS at Brookhaven National Laboratory and at the Cornell University CHESS facility. These studies have demonstrated that nuclear resonance states can be used to produce filtered x-ray beams which have extremely narrow bandwidth, small angular divergence and unique polarization and temporal properties. this combination of characteristics, unobtainable with radioactive sources, makes synchrotron-based Moessbauer spectroscopy feasible and is an important complement to existing methods. A review of the experimental methodology is presented. As well as come suggestions for fuller exploitation of this new technique.

  2. Nuclear Bragg scattering studies in {sup 57}Fe with synchrotron radiation

    SciTech Connect

    Haustein, P.E.

    1993-03-01

    Studies of nuclear Bragg x-ray scattering of synchrotron radiation, using crystals of {alpha}-{sup 57}Fe{sub 2}O{sub 3}, have been carried out at the NSLS at Brookhaven National Laboratory and at the Cornell University CHESS facility. These studies have demonstrated that nuclear resonance states can be used to produce filtered x-ray beams which have extremely narrow bandwidth, small angular divergence and unique polarization and temporal properties. this combination of characteristics, unobtainable with radioactive sources, makes synchrotron-based Moessbauer spectroscopy feasible and is an important complement to existing methods. A review of the experimental methodology is presented. As well as come suggestions for fuller exploitation of this new technique.

  3. Verwey transition of nano-sized magnetite crystals investigated by 57Fe NMR

    NASA Astrophysics Data System (ADS)

    Lim, Sumin; Choi, Baek Soon; Lee, Soon Chil; Hong, Jaeyoung; Lee, Jisoo; Hyeon, Taeghwan; Kim, Taehun; Jeong, Jaehong; Park, Je-Geun

    It is well known that magnetite crystals undergo a metal-insulator transition at the Verwey transition temperature, TV = 123 K. In this work, we studied the Verwey transition of nano-sized crystals with 57Fe NMR. In the metallic state above Tv, the NMR spectrum shows a single sharp peak, which broadens below TV indicating the Verwey transition. We measured the spectra of the nano-crystals with radii of 16 nm, 25 nm, and 40 nm and compared with that of a bulk. The transition temperature obtained from the NMR spectra depends on both the crystal size and crystallinity. When the crystal size decreases from bulk to 16 nm, the transition temperature drops from 123 K to 100 K. The transition temperature of the samples kept dry air decrease due to aging.

  4. Radiative transfer of HCN: interpreting observations of hyperfine anomalies

    NASA Astrophysics Data System (ADS)

    Mullins, A. M.; Loughnane, R. M.; Redman, M. P.; Wiles, B.; Guegan, N.; Barrett, J.; Keto, E. R.

    2016-07-01

    Molecules with hyperfine splitting of their rotational line spectra are useful probes of optical depth, via the relative line strengths of their hyperfine components. The hyperfine splitting is particularly advantageous in interpreting the physical conditions of the emitting gas because with a second rotational transition, both gas density and temperature can be derived. For HCN however, the relative strengths of the hyperfine lines are anomalous. They appear in ratios which can vary significantly from source to source, and are inconsistent with local thermodynamic equilibrium (LTE). This is the HCN hyperfine anomaly, and it prevents the use of simple LTE models of HCN emission to derive reliable optical depths. In this paper, we demonstrate how to model HCN hyperfine line emission, and derive accurate line ratios, spectral line shapes and optical depths. We show that by carrying out radiative transfer calculations over each hyperfine level individually, as opposed to summing them over each rotational level, the anomalous hyperfine emission emerges naturally. To do this requires not only accurate radiative rates between hyperfine states, but also accurate collisional rates. We investigate the effects of different sets of hyperfine collisional rates, derived via the proportional method and through direct recoupling calculations. Through an extensive parameter sweep over typical low-mass star-forming conditions, we show the HCN line ratios to be highly variable to optical depth. We also reproduce an observed effect whereby the red-blue asymmetry of the hyperfine lines (an infall signature) switches sense within a single rotational transition.

  5. 57Fe Mössbauer spectroscopy used to develop understanding of a diamond preservation index model

    NASA Astrophysics Data System (ADS)

    Yambissa, M. T.; Forder, S. D.; Bingham, P. A.

    2016-12-01

    57Fe Mössbauer spectroscopy has provided precise and accurate iron redox ratios Fe2+/Fe3+ in ilmenite, FeTiO3, found within kimberlite samples from the Catoca and Camatxia kimberlite pipes from N.E. Angola. Ilmenite is one of the key indicator minerals for diamond survival and it is also one of the iron-bearing minerals with iron naturally occurring in one or both of the oxidation states Fe3+ and Fe2+. For this reason it is a good indicator for studying oxygen fugacities ( fO2) in mineral samples, which can then be related to iron redox ratios, Fe2+/Fe3+. In this paper we demonstrate that the oxidation state of the ilmenite mineral inclusion from sampled kimberlite rock is a key indicator of the oxidation state of the host kimberlite assemblage, which in turn determines the genesis of diamond, grade variation and diamond quality. Ilmenite samples from the two different diamondiferous kimberlite localities (Catoca and Camatxia) in the Lucapa graben, N.E. Angola, were studied using Mössbauer spectroscopy and X-Ray Diffractometry, in order to infer the oxidation state of their source regions in the mantle, oxygen partial pressure and diamond preservation conditions. The iron redox ratios, obtained using Mössbauer spectroscopy, show that the Catoca diamond kimberlite is more oxidised than kimberlite found in the Camatxia pipe, which is associated within the same geological tectonic structure. Here we demonstrate that57Fe Mössbauer spectroscopy can assist geologists and mining engineers to effectively evaluate and determine whether kimberlite deposits are economically feasible for diamond mining.

  6. A study of thermodynamic properties of dilute Fe-Ru alloys by 57Fe Mössbauer spectroscopy

    NASA Astrophysics Data System (ADS)

    Idczak, R.; Konieczny, R.; Chojcan, J.

    2016-12-01

    The room temperature Mössbauer spectra of 57Fe were measured for Fe1- x Ru x solid solutions with x in the range 0.01 ≤ x ≤ 0.08. The obtained data were analysed in terms of short-range order parameter (SRO) and the binding energy E b between two ruthenium atoms in the studied materials using the extended Hrynkiewicz-Królas idea. The extrapolated value of E b for x = 0 was used to compute the enthalpy of solution H FeRu of Ru in Fe matrix. The result was compared with corresponding values given in the literature which were derived from experimental calorimetric data as well as with the value resulting from the cellular atomic model of alloys by Miedema. It was found that all the H FeRu values are negative or Ru atoms interact repulsively. At the same time, the Mössbauer data were used to determine values of the short-range order parameter α 1. For the as-obtained samples in which atoms are frozen-in high temperature state, close to the melting point, the negative α 1 values were found. The findings indicates ordering tendencies in such specimens. On the other hand, in the case of the annealed samples where the observed distributions of atoms should be frozen-in state corresponding to the temperature 700 K, the Fe1- x Ru x alloys with x ≥ 0.05 exhibit clustering tendencies (a predominance of Fe-Fe and Ru-Ru bonds), which manifest themselves by positive values of the calculated SRO parameter. The clustering process leads to a local increase in ruthenium concentration and nucleation of a new ruthenium-rich phase with the hcp structure.

  7. Effective Hyperfine-structure Functions of Ammonia

    NASA Astrophysics Data System (ADS)

    Augustovičová, L.; Soldán, P.; Špirko, V.

    2016-06-01

    The hyperfine structure of the rotation-inversion (v 2 = 0+, 0‑, 1+, 1‑) states of the 14NH3 and 15NH3 ammonia isotopomers is rationalized in terms of effective (ro-inversional) hyperfine-structure (hfs) functions. These are determined by fitting to available experimental data using the Hougen’s effective hyperfine-structure Hamiltonian within the framework of the non-rigid inverter theory. Involving only a moderate number of mass independent fitting parameters, the fitted hfs functions provide a fairly close reproduction of a large majority of available experimental data, thus evidencing adequacy of these functions for reliable prediction. In future experiments, this may help us derive spectroscopic constants of observed inversion and rotation-inversion transitions deperturbed from hyperfine effects. The deperturbed band centers of ammonia come to the forefront of fundamental physics especially as the probes of a variable proton-to-electron mass ratio.

  8. Iron-oxide aerogel and xerogel catalyst formulations: Characterization by 57Fe Mössbauer and XAFS spectroscopies

    NASA Astrophysics Data System (ADS)

    Huggins, Frank E.; Bali, Sumit; Huffman, Gerald P.; Eyring, Edward M.

    2010-06-01

    Iron in various iron-oxide aerogel and xerogel catalyst formulations (≥85% Fe 2O 3; ≤10% K, Co, Cu, or Pd) developed for possible use in Fischer-Tropsch synthesis (FTS) or the water-gas-shift (WGS) reaction has been examined by 57Fe Mössbauer spectroscopy. The seventeen samples consisted of both as-prepared and calcined aerogels and xerogels and their products after use as catalysts for FTS or the WGS reaction. Complementary XAFS spectra were obtained on the occurrence of the secondary elements in some of the same materials. A broad, slightly asymmetric, two-peak Mössbauer spectrum was obtained from the different as-prepared and calcined catalyst formulations in the majority of cases. Such spectra could only be satisfactorily fit with three quadrupole doublet components, but no systematic trends in the isomer shift and quadrupole splitting parameters and area ratios of the individual components could be discerned that reflected variations in the composition or preparation of the aerogel or xerogel materials. However, significant reductions were noted in the Mössbauer effective thickness (recoilless absorption effect per unit mass of iron) parameter, χeff/ g, determined at room temperature, for aerogels and xerogels compared to bulk iron oxides, reflecting the openness and lack of rigidity of the aerogel and xerogel structures. Mössbauer measurements for two aerogels over the range from 15 to 292 K confirmed the greatly diminished nature of this parameter at room temperature. Major increases in the effective thickness parameter were observed when the open structure of the aerogel or xerogel collapsed during calcination resulting in the formation of iron oxides (hematite, spinel ferrite). Similar structural changes were indicated by increases in this parameter after use of iron-oxide aerogels as catalysts for FTS or the WGS reaction, during which the iron-oxide aerogel was converted to a mixture of nonstoichiometric magnetite and the Hägg carbide, χ-Fe 5C

  9. Iron-oxide Aerogel and Xerogel Catalyst Formulations: Characterization by 57Fe Mössbauer and XAFS Spectroscopies

    SciTech Connect

    Huggins, F.; Bali, S; Huffman, G; Eyring, E

    2010-01-01

    Iron in various iron-oxide aerogel and xerogel catalyst formulations ({ge}85% Fe{sub 2}O{sub 3}; {le}10% K, Co, Cu, or Pd) developed for possible use in Fischer-Tropsch synthesis (FTS) or the water-gas-shift (WGS) reaction has been examined by {sup 57}Fe Moessbauer spectroscopy. The seventeen samples consisted of both as-prepared and calcined aerogels and xerogels and their products after use as catalysts for FTS or the WGS reaction. Complementary XAFS spectra were obtained on the occurrence of the secondary elements in some of the same materials. A broad, slightly asymmetric, two-peak Moessbauer spectrum was obtained from the different as-prepared and calcined catalyst formulations in the majority of cases. Such spectra could only be satisfactorily fit with three quadrupole doublet components, but no systematic trends in the isomer shift and quadrupole splitting parameters and area ratios of the individual components could be discerned that reflected variations in the composition or preparation of the aerogel or xerogel materials. However, significant reductions were noted in the Moessbauer effective thickness (recoilless absorption effect per unit mass of iron) parameter, {chi}{sub eff}/g, determined at room temperature, for aerogels and xerogels compared to bulk iron oxides, reflecting the openness and lack of rigidity of the aerogel and xerogel structures. Moessbauer measurements for two aerogels over the range from 15 to 292 K confirmed the greatly diminished nature of this parameter at room temperature. Major increases in the effective thickness parameter were observed when the open structure of the aerogel or xerogel collapsed during calcination resulting in the formation of iron oxides (hematite, spinel ferrite). Similar structural changes were indicated by increases in this parameter after use of iron-oxide aerogels as catalysts for FTS or the WGS reaction, during which the iron-oxide aerogel was converted to a mixture of nonstoichiometric magnetite and

  10. /sup 57/Fe Mossbauer spectroscopy of U/sub 6/Fe

    SciTech Connect

    Lemon, G.; Boolchand, P.; Stevens, M.; DeLong, L.E.; Huber, J.G.; Marcuso, M.

    1986-04-01

    Samples of U/sub 6/Fe were prepared by arc melting U and enriched /sup 57/Fe. The samples display superconducting transitions which are sensitive to long-term exposure to air. Room temperature spectra of U/sub 6/Fe typically display a majority site A (quadrupole splitting ..delta.. = 0.749(3) mm/s, isomer shift delta = 0.482(6) mm/s relative to Cu) and a minority site B (..delta.. = 0.55(3) mm/s, sigma = 0.12(3) mm/s) with the site intensity ratio (I/sub B//I/sub A/) typically 0.05 to 0.10. The I/sub B//I/sub A/ intensity ratio increases upon air exposure of the samples. We have studied Moessbauer spectra as a function of temperature T in the range 15/sup 0/K less than or equal to T less than or equal to 310/sup 0/K paying particular attention to the T-variation of the isomer-shift and recoil-free-fraction of the majority site A. Results indicate a consistent softening of lattice vibrations of U/sub 6/Fe at T approx. = 170/sup 0/K.

  11. Correlation of Coal Calorific Value and Sulphur Content with 57Fe Mössbauer Spectral Absorption

    NASA Astrophysics Data System (ADS)

    Wynter, C. I.; May, L.; Oliver, F. W.; Hall, J. A.; Hoffman, E. J.; Kumar, A.; Christopher, L.

    Coal is the most abundant, most economical and widely distributed fossil fuel in the world today. It is also the principal form of reductant in the iron and steel industry. This study was undertaken to not only add to the growing use of Mössbauer spectroscopy application in industry but also to increase the chemistry and physics knowledge base of coal. Coal is 40 to 80 percent carbon with small amounts of sulphur and iron as pyrite and ferrous sulphate. The environmental concern associated with mining and burning of coal has long been a subject of investigation with emphasis on the sulphur content. We examined five ranks of coal: anthracite, Eastern bituminous, bituminous, sub-bituminous, and lignite. Relationships were investigated between the Calorific Value (CV) of coal and inorganic sulphur content, 57Fe Mössbauer absorption, and ratio of pyrite (FeS2) to FeSO4. Twenty-eight samples of the five different types of coal had CVs ranging from 32,403 to 16,100 kJ/kg and sulphur concentrations ranging from 0.28 to 2.5 percent. CV appeared to be positively correlated with concentrations of sulphur and of iron-sulphur salts, although there appears to be little connection with the distribution of their oxidation states.

  12. HfS: Hyperfine Structure fitting tool

    NASA Astrophysics Data System (ADS)

    Estalella, Robert

    2016-07-01

    HfS fits the hyperfine structure of spectral lines, with multiple velocity components. The HfS_nh3 procedures included in HfS fit simultaneously the hyperfine structure of the NH3 (J,K)= (1,1) and (2,2) inversion transitions, and perform a standard analysis to derive the NH3 column density, rotational temperature Trot, and kinetic temperature Tk. HfS uses a Monte Carlo approach for fitting the line parameters, with special attention to the derivation of the parameter uncertainties. HfS includes procedures that make use of parallel computing for fitting spectra from a data cube.

  13. 57Fe-Mössbauer study of electrically conducting barium iron vanadate glass after heat treatment

    NASA Astrophysics Data System (ADS)

    Kubuki, Shiro; Sakka, Hiroshi; Tsuge, Kanako; Homonnay, Zoltán; Sinkó, Katalin; Kuzmann, Ernő; Yasumitsu, Hiroki; Nishida, Tetsuaki

    2008-07-01

    Local structure and thermal durability of semiconducting xBaO·(90 - x)V2O5 · 10Fe2O3 glasses ( x = 20, 30 and 40), NTA glass TM, before and after isothermal annealing were investigated by 57Fe-Mössbauer spectroscopy and differential thermal analysis (DTA). An identical isomer shift (mathit{δ}) of 0.39 ± 0.01 mm s - 1 and a systematic increase in the quadrupole splitting ( Δ) were observed from 0.70 ± 0.02 to 0.80 ± 0.02 mm s - 1 with an increasing BaO content, showing an increase in the local distortion of FeIIIO4 tetrahedra. From the slope of the straight line in the T g Δ plot of NTA glass TM, it proved that FeIII plays a role of network former. Large Debye temperature ( Θ D) values of 1000 and 486 K were respectively obtained for 20BaO · 70V2O5 · 10Fe2O3 glass before and after isothermal annealing at 400°C for 60 min, respectively. This result also suggests that FeIII atoms constitute the glass network composed of tetrahedral FeO4, tetrahedral VO4 and pyramidal VO5 units. The electric conductivity of 20BaO · 70V2O5 · 10Fe2O3 glass increased from 1.6 × 10 - 5 to 5.8 × 10 - 2 S cm - 1 after isothermal annealing at 450°C for 2,000 min. These results suggest that the drastic increase in the electric conductivity caused by heat treatment is closely related to the structural relaxation of the glass network structure.

  14. Nuclear Bragg x-ray scattering of synchrotron radiation by sup 57 Fe sub 2 O sub 3

    SciTech Connect

    Haustein, P.E.; Berman, L.E.; Faigel, G.; Grover, J.R.; Hastings, J.B.; Siddons, D.P.

    1989-01-01

    A program of studies of nuclear Bragg x-ray scattering with {sup 57}Fe{sub 2}O{sub 3} at the National Synchrotron Light Source at Brookhaven National Laboratory and at the Cornell University CHESS facility is reviewed. Two main areas, instrumentation development and studies of dynamical diffraction processes, are described. The latter area has included: measurements of the temporal behaviour of nuclear collective decay mode and direct observation of polarization mixing. 7 refs., 5 figs.

  15. Attempt to measure magnetic hyperfine fields in metallic thin wires under spin Hall conditions using synchrotron-radiation Mössbauer spectroscopy

    SciTech Connect

    Mibu, K. Tanaka, M. A.; Mitsui, T.; Masuda, R.; Kitao, S.; Kobayashi, Y.; Seto, M.; Yoda, Y.

    2015-05-07

    Measurement of the magnetic hyperfine fields in metallic thin wires under spin Hall conditions was attempted using the emerging technique, synchrotron-radiation Mössbauer spectroscopy. A Mössbauer probe layer of {sup 57}Fe (0.2 nm), {sup 57}Fe (0.6 nm), or {sup 119}Sn (0.6 nm) was embedded as an electron spin detector near the surfaces of V, Au, Pt, and {sup 56}Fe wires. The magnitudes of the magnetic hyperfine fields at the {sup 57}Fe and {sup 119}Sn nuclear sites that could be enhanced by non-equilibrium conduction-electron spin polarization were measured both without and with the application of an electric current along the wire. Changes in the Mössbauer spectra were not clearly observed, indicating that the magnetic hyperfine field induced by non-equilibrium spin polarization is smaller than the detection limit at least for the measured systems and conditions.

  16. Low temperature behavior of hyperfine fields in amorphous and nanocrystalline FeMoCuB

    SciTech Connect

    Kohout, Jaroslav; Křišt'an, Petr; Kubániová, Denisa; Kmječ, Tomáš; Závěta, Karel; Štepánková, Helena; Lančok, Adriana; Sklenka, L'ubomír; Matúš, Peter; and others

    2015-05-07

    Low temperature (4.2 K) magnetic behavior of Fe{sub 76}Mo{sub 8}Cu{sub 1}B{sub 15} metallic glass was studied by {sup 57}Fe Mössbauer spectrometry (MS) and {sup 57}Fe NMR. Distributions of hyperfine magnetic fields P(B) were determined for as-quenched and annealed (nanocrystalline) samples with relative fraction of the grains about 43%. P(B) distributions were derived for both the amorphous matrix and nanocrystalline grains. NMR of alloys with natural and {sup 57}Fe enriched Fe enabled to assess the contribution of {sup 11}B to the total NMR signal. P(B) distribution of the as-quenched alloy derived from MS matches reasonably well the one from NMR of the enriched sample. NMR signal from the sample with natural Fe exhibits contributions from {sup 11}B nuclei. The principal NMR lines of the annealed alloys at 47 MHz correspond to bcc Fe nanocrystals. Small asymmetry of the lines towards higher frequencies might be an indication of possible impurity atoms in the bcc structure. The observed differences between natural and enriched samples are attributed to higher sensitivity in the latter. Positions of the lines attributed to bcc Fe nanocrystals obtained from MS and NMR are in perfect agreement.

  17. New limit on the mass of 14.4-keV solar axions emitted in an M1 transition in 57Fe nuclei

    NASA Astrophysics Data System (ADS)

    Derbin, A. V.; Muratova, V. N.; Semenov, D. A.; Unzhakov, E. V.

    2011-04-01

    Axions of energy 14.4 keV that originated from the M1 transition in 57Fe nuclei in the Sun were sought by using the resonance-absorption reaction A+57Fe57Fe* → 57Fe+ γ (14.4 keV). Asectioned Si(Li) detector arranged in a low-background facility was used to record photons from this reaction. This resulted in setting a new limit on the axion couplings to nucleons, |-1.19 g {/AN 0} + g {/AN 3}| ≤ 3.0×10-6. Within the hadronic-axion model, the respective constraint on the axion mass is m A ≤ 145 eV (at a 95% C.L.).

  18. In-field {sup 57}Fe Mössbauer spectroscopy below spin-flop transition in powdered troilite (FeS) mineral

    SciTech Connect

    Cuda, Jan Tucek, Jiri; Filip, Jan; Malina, Ondrej; Krizek, Michal; Zboril, Radek

    2014-10-27

    Powdered troilite (FeS), extracted from the Cape York IIIA octahedrite meteorite, was investigated employing in-field {sup 57}Fe Mössbauer spectroscopy. The study identified a typical behavior of polycrystalline antiferromagnetic material under external magnetic fields. The in-field evolution of the {sup 57}Fe Mössbauer spectra showed that the spin-flop transition in the FeS system occurs at a field higher than 5 T.

  19. The magnetic transition in ε-Fe{sub 2}O{sub 3} nanoparticles: Magnetic properties and hyperfine interactions from Mössbauer spectroscopy

    SciTech Connect

    Kohout, J. Závěta, K.; Kubániová, D.; Kmječ, T.; Kubíčková, L.; Brázda, P.; Klementová, M.; Šantavá, E.; Lančok, A.

    2015-05-07

    The nanoparticles of ε-Fe{sub 2}O{sub 3} enriched with {sup 57}Fe isotope in amorphous silica matrix were prepared by sol-gel technique starting from a single molecular precursor for both Fe{sub 2}O{sub 3} and silica. From the X-ray powder diffraction pattern ε-Fe{sub 2}O{sub 3} was identified as the major phase and α-Fe{sub 2}O{sub 3} and β-Fe{sub 2}O{sub 3} were observed as minor iron oxide phases. Using the log-normal distribution for fitting the experimental data from the TEM micrographs, the characteristic size of particles d{sub 0} ∼ 25 nm was derived. The rather high coercivity of ∼2.1 T at room temperature was confirmed for our nanoparticle system. From the dependences of magnetization on temperature a two-step magnetic transition spread between 100 K and 153 K was indicated. From the {sup 57}Fe Mössbauer spectra measured in the temperature range of 4.2–300 K, the hyperfine parameters for one tetrahedral and three octahedral sites of ε-Fe{sub 2}O{sub 3} structure were identified. The in-field spectra in the external magnetic fields up to 6 T were taken both above and below the indicated two-step magnetic transition. Their dependence on temperature and external magnetic field suggests that the first step in the temperature range of 153 K–130 K is related to the spin reorientation of the local magnetic moments in the magnetic sublattices and the second step in temperatures 130 K–100 K may be associated with the intermediate spin–high spin state transition of Fe{sup 3+} cation in the tetrahedral sublattice expressed in the change of the hyperfine magnetic field.

  20. A 57Fe Mössbauer characterization of Fe-biopolymer complexes and their relevance to biological molecules

    NASA Astrophysics Data System (ADS)

    Bhatia, Subhash C.; Cardelino, Beatriz H.; Ravi, Natarajan

    2005-09-01

    57Fe Mössbauer spectroscopy is used to study the interactions, geometry, and the coordination characteristics of the Fe-complexes of biopolymers such as chitosan, glucosamine, and chondritin sulfate. In addition, a computational effort is undertaken for predicting the geometries and energies of the metal complexes by the Density Functional Theory (DFT) methods as implemented in the Gaussian 2003 quantum mechanical program. Both experimental and computational results suggest that the structure of the metal complexes resemble closely the structure of the active sites of metalloenzymes in 2+ or 3+ oxidation states and is at least tetracoordinated and can possibly have six ligands.

  1. Neutron Cross section Covariances in the Resonance region: 50,53Cr, 54,57Fe and 60Ni

    SciTech Connect

    Oblozinsky, P.; Cho,Y.-S.; Mattoon,C.M.; Mughabghab,S.F.

    2010-11-23

    We evaluated covariances in the neutron resonance region for capture and elastic scattering cross sections on minor structural materials, {sup 50,53}Cr, {sup 54,57}Fe and {sup 60}Ni. Use was made of the recently developed covariance formalism based on kernel approximation along with data in the Atlas of Neutron Resonances. Our results of most interest for advanced fuel cycle applications, elastic scattering cross section uncertainties at energies around 100 keV, are on the level of about 7-10%.

  2. Hyperfine structure parametrisation in Maple

    NASA Astrophysics Data System (ADS)

    Gaigalas, G.; Scharf, O.; Fritzsche, S.

    2006-02-01

    In hyperfine structure examinations, routine high resolution spectroscopy methods have to be combined with exact fine structure calculations. The so-called magnetic A and electric B factor of the fine structure levels allow to check for a correct fine structure analysis, to find errors in the level designation, to find new levels and to probe the electron wavefunctions and its mixing coefficients. This is done by parametrisation of these factors into different contributions of the subshell electrons, which are split further into their radial and spin-angular part. Due to the routine with which hyperfine structure measurements are done, a tool for keeping the necessary information together, performing checks online with the experiment and deriving standard quantities is of great help. MAPLE [Maple is a registered trademark of Waterloo Maple Inc.] is a highly-developed symbolic programming language, often referred to as the pocket calculator of the future. Packages for theoretical atomic calculation exist ( RACAH and JUCYS) and the language meets all the requirements to keep and present information accessible for the user in a fast and practical way. We slightly extended the RACAH package [S. Fritzsche, Comput. Phys. Comm. 103 (1997) 51] and set up an environment for experimental hyperfine structure calculations, the HFS package. Supplying the fine structure and nuclear data, one is in the position to obtain information about the hyperfine spectrum, the different contributions to the splitting and to perform a least square fit of the radial parameters based on the semiempirical method. Experimentalist as well as theoretical physicist can do a complete hyperfine structure analysis using MAPLE. Program summaryTitle of program: H FS Catalogue number: ADXD Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXD Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: none Computers for which the program is designed

  3. MODELING MOLECULAR HYPERFINE LINE EMISSION

    SciTech Connect

    Keto, Eric; Rybicki, George

    2010-06-20

    In this paper, we discuss two approximate methods previously suggested for modeling hyperfine spectral line emission for molecules whose collisional transition rates between hyperfine levels are unknown. Hyperfine structure is seen in the rotational spectra of many commonly observed molecules such as HCN, HNC, NH{sub 3}, N{sub 2}H{sup +}, and C{sup 17}O. The intensities of these spectral lines can be modeled by numerical techniques such as {Lambda}-iteration that alternately solve the equations of statistical equilibrium and the equation of radiative transfer. However, these calculations require knowledge of both the radiative and collisional rates for all transitions. For most commonly observed radio frequency spectral lines, only the net collisional rates between rotational levels are known. For such cases, two approximate methods have been suggested. The first method, hyperfine statistical equilibrium, distributes the hyperfine level populations according to their statistical weight, but allows the population of the rotational states to depart from local thermal equilibrium (LTE). The second method, the proportional method, approximates the collision rates between the hyperfine levels as fractions of the net rotational rates apportioned according to the statistical degeneracy of the final hyperfine levels. The second method is able to model non-LTE hyperfine emission. We compare simulations of N{sub 2}H{sup +} hyperfine lines made with approximate and more exact rates and find that satisfactory results are obtained.

  4. Large low-energy M1 strength for ^{56,57}Fe within the nuclear shell model.

    PubMed

    Brown, B Alex; Larsen, A C

    2014-12-19

    A strong enhancement at low γ-ray energies has recently been discovered in the γ-ray strength function of ^{56,57}Fe. In this work, we have for the first time obtained theoretical γ decay spectra for states up to ≈8  MeV in excitation for ^{56,57}Fe. We find large B(M1) values for low γ-ray energies that provide an explanation for the experimental observations. The role of mixed E2 transitions for the low-energy enhancement is addressed theoretically for the first time, and it is found that they contribute a rather small fraction. Our calculations clearly show that the high-ℓ(=f) diagonal terms are most important for the strong low-energy M1 transitions. As such types of 0ℏω transitions are expected for all nuclei, our results indicate that a low-energy M1 enhancement should be present throughout the nuclear chart. This could have far-reaching consequences for our understanding of the M1 strength function at high excitation energies, with profound implications for astrophysical reaction rates. PMID:25554878

  5. Equilibrium and pre-equilibrium processes in the {sup 55}Mn({sup 6}Li,xp) and {sup 57}Fe({alpha},xp) reactions

    SciTech Connect

    Voinov, A. V.; Grimes, S. M.; Brune, C. R.; Massey, T. N.; Buerger, A.; Goergen, A.; Guttormsen, M.; Larsen, A. C.; Siem, S.; Kalbach, C.

    2011-05-15

    Spectra of outgoing neutrons and protons from the {sup 6}Li + {sup 55}Mn reaction and protons from the {alpha} + {sup 57}Fe reaction have been measured with beams of 15-MeV {sup 6}Li ions and 30-MeV {alpha} particles. These reactions proceed through the same {sup 61}Ni nucleus at the same excitation energy, thus allowing the difference in reaction mechanisms to be studied. It is shown that spectra from the first reaction measured at backward angles are due to emission from a traditional compound nucleus reaction, in which the intermediate nucleus has reached statistical equilibrium; the spectra from the second reaction contain a significant fraction of pre-equilibrium emission at all angles. Level density parameters of the residual nucleus {sup 60}Co have been obtained from the first reaction. Both emission spectra and angular distributions have been measured for the second reaction. It was found that the pre-equilibrium component exhibits a forward-peaked angular distribution, as expected, but with a steeper slope than predicted and with an unusual slight rise at angles above 120 deg. The backward-angle rise is explained qualitatively by the dominance of the multistep compound mechanism at backward angles.

  6. Hyperfine interaction in hydrogenated graphene

    NASA Astrophysics Data System (ADS)

    Garcia, Noel; Melle, Manuel; Fernandez-Rossier, Joaquin

    We study the hyperfine interaction of Hydrogen chemisorbed in graphene nanostructures with a gap in their spectrum, such as islands and ribbons. Chemisorption of Hydrogen on graphene results in a bound in-gap state that hosts a single electron localized around the adatom. Using both density functional theory and a four-orbital tight-binding model we study the hyperfine interaction between the hydrogen nuclear spin and the conduction electrons in graphene. We find that the strength of the hyperfine interaction decreases for larger nanostructures for which the energy gap is smaller. We then compare the results of the hyperfine interaction for large nanostructures with those of graphene 2D crystal with a periodic arrangement of chemisorbed Hydrogen atoms, obtaining very similar results. The magnitude of the hyperfine interaction is about 150 MHz, in line with that of Si:P. We acknowledge financial support by Marie-Curie-ITN 607904-SPINOGRAPH.

  7. The quantitative determination of FeS2 phases in coal by means of 57Fe Mössbauer spectroscopy

    USGS Publications Warehouse

    Evans, B.J.; King, Hobart M.; Renton, John J.; Stiller, A.

    1990-01-01

    A knowledge of the concentration of pyrite and marcasite in coals can provide important insight into the genesis of coal deposits. Determinations of the relative amounts of pyrite and marcasite by traditional methods of coal analysis are, however, beset with many difficulties. Using 57Fe Mössbauer spectroscopy and a mild chemical treatment with hydrofluoric acid, a technique has been devised for the quantitative determination of the relative concentrations of pyrite and marcasite in samples of whole coals or their low-temperature ashes. The sample preparation procedure is comparable to less accurate methods. Good qualitative agreement has been obtained between ore microscopic and Mössbauer spectroscopic techniques for a series of extensively investigated whole coal samples.

  8. Spin-torsion effects in the hyperfine structure of methanol

    SciTech Connect

    Coudert, L. H. Gutlé, C.; Huet, T. R.; Grabow, J.-U.; Levshakov, S. A.

    2015-07-28

    The magnetic hyperfine structure of the non-rigid methanol molecule is investigated experimentally and theoretically. 12 hyperfine patterns are recorded using molecular beam microwave spectrometers. These patterns, along with previously recorded ones, are analyzed in an attempt to evidence the effects of the magnetic spin-torsion coupling due to the large amplitude internal rotation of the methyl group [J. E. M. Heuvel and A. Dymanus, J. Mol. Spectrosc. 47, 363 (1973)]. The theoretical approach setup to analyze the observed data accounts for this spin-torsion in addition to the familiar magnetic spin-rotation and spin-spin interactions. The theoretical approach relies on symmetry considerations to build a hyperfine coupling Hamiltonian and spin-rotation-torsion wavefunctions compatible with the Pauli exclusion principle. Although all experimental hyperfine patterns are not fully resolved, the line position analysis yields values for several parameters including one describing the spin-torsion coupling.

  9. Evaluation of Fe uptake and translocation in transgenic and non-transgenic soybean plants using enriched stable (57)Fe as a tracer.

    PubMed

    Oliveira, Silvana R; Menegário, Amauri A; Arruda, Marco A Z

    2014-10-01

    A tracer experiment is carried out with transgenic T (variety M 7211 RR) and non-transgenic NT (variety MSOY 8200) soybean plants to evaluate if genetic modification can influence the uptake and translocation of Fe. A chelate of EDTA with enriched stable (57)Fe is applied to the plants cultivated in vermiculite plus substrate and the (57)Fe acts as a tracer. The exposure of plants to enriched (57)Fe causes the dilution of the natural previously existing Fe in the plant compartments and then the changed Fe isotopic ratio ((57)Fe/(56)Fe) is measured using a quadrupole-based inductively coupled plasma mass spectrometer equipped with a dynamic reaction cell (DRC). Mathematical calculations based on the isotope dilution methodology allow distinguishing the natural abundance Fe from the enriched Fe (incorporated during the experiment). The NT soybean plants acquire higher amounts of Fe from natural abundance (originally present in the soil) and from enriched Fe (coming from the (57)Fe-EDTA during the experiment) than T soybean ones, demonstrating that the NT soybean plants probably absorb higher amounts of Fe, independently of the source. The percentage of newly incorporated Fe (coming from the treatment) was approximately 2.0 and 1.1% for NT and T soybean plants, respectively. A higher fraction (90.1%) of enriched Fe is translocated to upper parts, and a slightly lower fraction (3.8%) is accumulated in the stems by NT plants than by T ones (85.1%; 5.1%). Moreover, in both plants, the Fe-EDTA facilitates the transport and translocation of Fe to the leaves. The genetic modification is probably responsible for differences observed between T and NT soybean plants. PMID:25079128

  10. 57 Fe Mössbauer spectroscopy studies of chondritic meteorites from the Atacama Desert, Chile: Implications for weathering processes

    NASA Astrophysics Data System (ADS)

    Munayco, P.; Munayco, J.; Valenzuela, M.; Rochette, P.; Gattacceca, J.; Scorzelli, R. B.

    2014-01-01

    Some terrestrial areas have climatic and geomorphologic features that favor the preservation, and therefore, accumulation of meteorites. The Atacama Desert in Chile is among the most important of such areas, known as dense collection areas. This desert is the driest on Earth, one of the most arid, uninhabitable locals with semi-arid, arid and hyper-arid conditions. The meteorites studied here were collected from within the dense collection area of San Juan at the Central Depression and Coastal Range of Atacama Desert. 57Fe Mössbauer spectroscopy was used for quantitative analysis of the degree of weathering of the meteorites, through the determination of the proportions of the various Fe-bearing phases and in particular the amount of oxidized iron in the terrestrial alteration products. The abundance of ferric ions in weathered chondrites can be related to specific precursor compositions and to the level of terrestrial weathering. The aim of the study was the identification, quantification and differentiation of the weathering products in the ordinary chondrites found in the San Juan area of Atacama Desert.

  11. Mechanical strength and local structure of 'new' Hagi porcelain investigated by 57Fe-Mössbauer spectroscopy

    NASA Astrophysics Data System (ADS)

    Kubuki, S.; Uehara, H.; Akagi, K.; Mikuni, A.; Isobe, N.; Homonnay, Z.; Sinkó, K.; Kuzmann, E.; Nishida, T.

    2010-03-01

    A relationship between the local structure and mechanical strength of 'new' Hagi porcelain 'A' and 'B' prepared by sintering two types of iron containing aluminosilicate soils under oxidizing and reducing atmospheres were investigated by means of 57Fe-Mössbauer spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM), as well as three point bending test. The largest mechanical strength (σ) value of 64.3±3.1 MPa was estimated from the three-point bending test of reductively sintered Hagi porcelain 'A'. The Mössbauer spectrum was composed of two paramagnetic doublets due to tetrahedral FeII FeIII with the isomer shift (δ) values of 1.13±0.02 and 0.31±0.01 mm s-1. On the other hand, a paramagnetic doublet and a magnetic sextet with the δ values of 0.30±0.01 and 0.35±0.02 mm s-1 were observed from the Mössbauer spectra of other samples. It can be concluded that the mechanically strengthened Hagi porcelain was successfully fabricated by choosing soil 'A' and by sintering under a reducing atmosphere.

  12. Mössbauer spectra and electric properties of 57Fe-enriched BiFeO3 thin films

    NASA Astrophysics Data System (ADS)

    Tanaka, Kiyotaka; Fujita, Yuya; Okamura, Soichiro; Yoshida, Yutaka

    2014-09-01

    57Fe-enriched BiFeO3 (BFO) thin films are fabricated on Pt/Ti/SiO2/Si substrates from a stoichiometric precursor solution by chemical solution deposition process. The microstructure of the thin films is controlled by a changing the sintering time at 550 °C. The polycrystalline thin film fabricated at 550 °C for 5 min shows well-saturated polarization-electric field (P-E) hysteresis loops and the remnant polarization Pr and coercive field Ec at room temperature are 52 µC/cm2 and 365 kV/cm, respectively, at an applied electric field of 1200 kV/cm. The Mössbauer spectra show that the BFO thin film has the valence state of Fe3+ only, consisting of antiferromagnetic and paramagnetic components. The paramagnetic component with an area fraction from 11 to 18%, which is not amorphous or Bi2Fe4O9, seems to distribute in the surface shell of the grains and the grain boundaries. This component must strongly influence the ferroelectric properties at room temperature.

  13. Search for 14.4 keV solar axions from M1 transition of 57Fe with CUORE crystals

    NASA Astrophysics Data System (ADS)

    CUORE Collaboration

    2013-05-01

    We report the results of a search for axions from the 14.4 keV M1 transition from 57Fe in the core of the sun using the axio-electric effect in TeO2 bolometers. The detectors are 5 × 5 × 5 cm3 crystals operated at about 10 mK in a facility used to test bolometers for the CUORE experiment at the Laboratori Nazionali del Gran Sasso in Italy. An analysis of 43.65 kgṡd of data was made using a newly developed low energy trigger which was optimized to reduce the energy threshold of the detector. An upper limit of 0.58 cṡkg-1ṡd-1 is established at 95% C.L., which translates into lower bounds fA >= 3.12 × 105 GeV 95% C.L. (DFSZ model) and fA >= 2.41 × 104 GeV 95% C.L. (KSVZ model) on the Peccei-Quinn symmetry-breaking scale, for a value of S = 0.5 of the flavor-singlet axial vector matrix element. These bounds can be expressed in terms of axion masses as mA <= 19.2 eV and mA <= 250 eV at 95% C.L. in the DFSZ and KSVZ models respectively. Bounds are given also for the interval 0.35 <= S <= 0.55.

  14. Hyperfine magnetic fields in cobalt-based Heusler alloys

    SciTech Connect

    Yehia, M.S.

    1987-01-01

    Measurement of hyperfine interactions at Cd-111 and Sn-119 impurity nuclei in Co-based Heusler alloys Co/sub 2/YZ (Y = Mn, Ti, V, Zr and Z was Al, Ga, Ge, Si, Sn) were made within a temperature range 77 to 746 K using the time differential Perturbed Angular Correlation (TDPAC) and Mossbauer techniques. The hyperfine-field results in these alloys are discussed in terms of two models, the localized moment model and the Volume Overlap model. In the localized moment model a pre-asymptotic phase factor n = ..pi.. at distance r = a/2 was used to fit the experimental results on Co/sub 2/YZ (Y = Ti, V, Zr and Z = Al, Ga, Sn, Ge). In the Volume Overlap model the hyperfine field results in the series Co/sub 2/MnZ (Z = Ge, Si, Sn) was plotted against the lattice parameter of these alloys; a linear relationship was found, suggesting a non overlap term between the magnetic atom and the nonmagnetic impurity. A prediction of hyperfine magnetic filed less than 40 (kOe) on Sn-119 and of about -250(kOe) on Cd-111 in Co/sub 2/TiSi and Co/sub 2/TiGe is made. Temperature variation of the hyperfine magnetic field in the alloy Co/sub 2/MnSn with magnetic moments residing on two sites, has been studied. Results didn't show a dramatic deviation form the Brillouin function.

  15. Cross sections of the 57Fe(n,α)54Cr and 63Cu(n,α)60Co reactions in the MeV region

    NASA Astrophysics Data System (ADS)

    Gledenov, Yu. M.; Sedysheva, M. V.; Stolupin, V. A.; Zhang, Guohui; Han, Jinhua; Wang, Zhimin; Fan, Xiao; Liu, Xiang; Chen, Jinxiang; Khuukhenkhuu, G.; Szalanski, P. J.

    2014-06-01

    Cross sections of the 57Fe(n,α)54Cr reaction are measured for the first time, and those of the 63Cu(n,α)60Co reaction are measured in the megaelectron volt region by the direct experimental method. Experiments were performed at the 4.5-MV Van de Graaff Accelerator of Peking University. Monoenergetic neutrons (5.0, 5.5, 6.0, and 6.5 MeV) were produced through the 2H(d,n)3He reaction with a deuterium gas target. Measurements were carried out using a double-section-gridded ionization chamber and back-to-back double 57Fe and 63Cu samples. Foreground and background were measured in separate runs. A 238U sample and a BF3 long counter were utilized for absolute neutron flux calibration and for neutron flux normalization, respectively. Present results are compared with talys-1.4 code predictions, existing measurements, and evaluations.

  16. Electric field gradient at 57Fe in scandium and systematics of the electric field gradient at impurities in transition-metal hosts

    NASA Astrophysics Data System (ADS)

    Nair, N. V.; Nair, K. Vijayakumaran

    1986-05-01

    The electric field gradient (EFG) at 57Fe probe atoms in hcp transition-metal scandium is measured using Mössbauer spectroscopy, with 57Fe as a dilute impurity in pure scandium metal. The quadrupole splitting obtained is 0.26(2) mm/s and the corresponding EFG is 1.3(1)×1017 V/cm2 at the probe site in scandium. The ratio eqel/eqion is in fairly good agreement with the universal correlation proposed by Raghavan et al. The results are compared with the theoretical value of the EFG calculated using the conduction-electron charge-shift model. Also, a systematic scheme, which can be used to determine eqel and the sign of EFG in transition-metal hosts, is proposed.

  17. Hyperfine Coherence in the Presence of Spontaneous Photon Scattering

    SciTech Connect

    Ozeri, R.; Langer, C.; Jost, J.D.; Marco, B. de; Ben-Kish, A.; Blakestad, B.R.; Britton, J.; Chiaverini, J.; Itano, W.M.; Hume, D.B.; Leibfried, D.; Rosenband, T.; Schmidt, P.O.; Wineland, D.J.

    2005-07-15

    The coherence of a hyperfine-state superposition of a trapped {sup 9}Be{sup +} ion in the presence of off-resonant light is studied experimentally. It is shown that Rayleigh elastic scattering of photons that does not change state populations also does not affect coherence. We observe coherence times that exceed the average scattering time of 19 photons which is determined from measured Stark shifts. This result implies that, with sufficient control over its parameters, laser light can be used to manipulate hyperfine-state superpositions with very little decoherence.

  18. A measurement of the hyperfine structure of CO-17

    NASA Technical Reports Server (NTRS)

    Frerking, M. A.; Langer, W. D.

    1981-01-01

    It is pointed out that the isotope of carbon monoxide, CO-17, has appreciable hyperfine structure caused by the electric quadrupole and the magnetic dipole interactions of the O-17 nucleus which has a spin of 5/3. During a radioastronomical study of the structure and dynamics of cold interstellar clouds, it was found that the Bok globule B335 had an extremely small velocity dispersion such that the hyperfine components are clearly resolved. A graph is provided which shows the antenna temperature (a measure of intensity) of the CO-17 emission as a function of frequency. The hyperfine constants and line frequencies were redetermined for the CO-17 J=1 yields 0 rational transition. The observation of CO-17 was carried out with a 7 meter Cassegrain antenna during 1979 and 1980. The CO-17 molecular line parameters are listed in a table.

  19. Effect of 57Fe-goethite Amendment on Microbial Community Composition and Dynamics During the Transition from Iron to Sulfate Reduction

    NASA Astrophysics Data System (ADS)

    Moon, H.; McGuiness, L.; Kukkadapu, R. K.; Peacock, A.; Komlos, J.; Kerkhof, L.; Long, P. E.; Jaffe, P. R.

    2009-12-01

    Due to an increasing interest in microbial biostimulation for the purpose of U(VI) bioreduction, which proceeds via iron reduction, there is a growing need for a better understanding of the associated biogeochemical dynamics. This includes Fe(III) availability as well as the microbial community changes, including the activity of iron-reducers during the biostimulation period even after the onset of sulfate reduction. An up-flow column experiment was conducted with Old Rifle site sediments, where half of the columns had sediment that was augmented with 57Fe-goethite to track minute goethite changes after the onset of sulfate reduction, and to study the effects of increased Fe(III) levels on the overall biostimulation dynamics. The addition of the 57Fe-goethite did not delay the onset of sulfate reduction, but slightly suppressed the overall rate of sulfate reduction and hence acetate utilization. Mossbauer analyses confirmed that there was bioavailable iron present after the onset of sulfate reduction and that iron was still being reduced during sulfate reduction. Addition of the 57Fe-goethite to the sediment had a noticeable effect on the overall composition of the microbial population. 16S rRNA analyses of biostimulatd sediment using TRFLP showed that Geobacter sp. were still active and replicating after sulfate reduction had occurred for over 30 days. DNA fingerprints of the sediment-attached microbial communities were dominated by 5 TRFs, that comprised 25-57 % of the total profile. Augmentation of sediments with the 57Fe-goethite resulted in somewhat higher numbers of Geobacter-like species throughout the experiment, and during sulfate reduction slightly lower numbers of sulfate reducers. These columns also had a slightly improved U(VI) removal efficiency, which might be attributed to the higher Geobacter-like numbers.

  20. Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals.

    PubMed

    Römelt, Michael; Ye, Shengfa; Neese, Frank

    2009-02-01

    Five density functionals including GGA (generalized gradient approximation) (BP86), meta-GGA (TPSS), hybrid meta-GGA (TPSSh), hybrid (B3LYP), and double-hybrid functionals (B2PLYP) were calibrated for the prediction of 57Fe Mössbauer isomer shifts on a set of 20 iron-containing molecules. The influence of scalar relativistic effects and the basis set dependence of the predictions were investigated. PMID:19102678

  1. Hyperfine interactions in Ho(Fe1-xCox)2 compounds at 77 K

    NASA Astrophysics Data System (ADS)

    Bednarski, M.; Stoch, P.; Zachariasz, P.; Pszczoła, J.; Bodnar, W.; Suwalski, J.

    2011-01-01

    Synthesized, x-ray studied Ho(Fe1-xCox)2 compounds (x= 0-1) have a pure cubic Fd3m, C15, MgCu2-type crystal phase. The unit cell parameter decreases nonlinearly with the composition parameter x. Mössbauer effect spectra collected at 77 K for the Ho(Fe1-xCox)2 series were composed of a number of locally originated subspectra due to random Fe/Co nearest neighbourhoods. Hyperfine interaction parameters, i.e. the isomer shift, the magnetic hyperfine field and the quadrupole interaction parameter, were determined from the fitting procedure of the spectra for the individual nearest neighbourhoods and also as average values for the sample as bulk. As a result of Fe/Co substitution, Slater-Pauling-type dependences for magnetic hyperfine fields corresponding to both the local area and the sample as bulk were observed. A correlation between the local magnetic hyperfine fields and the average magnetic hyperfine fields was noticed, and this was related to weak and strong ferromagnetism of the transition metal sublattice. The obtained magnetic hyperfine fields were compared to analogous data known for compounds with other rare earths. A numerical formula for describing the magnetic hyperfine field as a function of the composition parameter x and rare earth spin S was proposed.

  2. Noncollinear Fe spin structure in (Sm-Co)/Fe exchange-spring bilayers: layer-resolved {sup 57}Fe Mssbauer spectroscopy and electronic structure calculations.

    SciTech Connect

    Uzdin, V. M.; Vega, A.; Khrenov, A.; Keune, W.; Kuncser, V. E.; Jiang, J. S.; Bader, S. D.

    2012-01-01

    Magnetization reversal in nanoscale (Sm-Co)/Fe (hard/soft) bilayer exchange-spring magnets with in-plane uniaxial magnetic anisotropy was investigated by magnetometry, conversion-electron Moessbauer spectroscopy (CEMS) and atomistic Fe spin-structure calculations. Magnetization loops along the easy direction exhibit signatures typical of exchange-spring magnets. In-field CEMS at inclined {gamma}-ray incidence onto thin (2 nm) {sup 57}Fe probe layers embedded at various depths in the 20-nm-thick natural (soft) Fe layer provides depth-dependent information (via the line-intensity ratio R{sub 23} as a function of the applied field H) about the in-plane rotation of Fe spins. A minimum in the R{sub 23}-vs-H dependence at (H{sub min}, R{sub min}) determines the field where Fe magnetic moments roughly adopt an average perpendicular orientation during their reversal from positive to negative easy-axis orientation. A monotonic decrease of H{sub min} with distance from the hard/soft interface is observed. Rotation of Fe spins takes place even in the interface region in applied fields far below the field of irreversible switching, H{sub irr}, of the hard phase. Formation of an Fe-Co alloy is detected in the interface region. For comparison, the noncollinear Fe spin structure during reversal and the resulting R{sub 23} ratio were obtained by electronic-structure calculations based on a quantum-mechanical Hamiltonian for itinerant electrons. The coupling at the hard/soft interface is described by the uniaxial exchange-anisotropy field, hint, as a parameter. Our calculated R{sub 23} ratios as a function of the (reduced) applied field h exhibit similar features as observed in the experiment, in particular a minimum at (h{sub min}, R{sub min}). R{sub min} is found to increase with hint, thus providing a measure of the interface coupling. Evidence is provided for the existence of fluctuations of the interface coupling. The calculations also show that the Fe spin spiral formed

  3. First-principles investigation of electronic structure and hyperfine properties of heme and nitrosyl-hemoglobin systems

    NASA Astrophysics Data System (ADS)

    Pujari, Minakhi

    This thesis is devoted to study of electronic structures and associated hyperfine properties of molecular systems. The main emphasis of our work is on the electronic structure and hyperfine properties of nitrosyl-hemoglobin and the sensitiveness of the structure to external conditions as this compound is closely related to deoxy-hemoglobin, the most important enzyme of the human body. The other two systems of compounds, sixth group hexafluorides and five-liganded halogen-heme compounds have been studied to test the accuracy of the Hartree-Fock procedure employed in explaining the properties of systems related in different degrees to nitrosyl-hemoglobin. In the hexafluoride systems, the theoretical values obtained in our work for the Nuclear Quadrupole Coupling Constant (NQCC) of 19F*, explain the experimental trend of continuous decrease from lightest to the heaviest systems. This is in keeping with the empirical Townes and Dailey relation and the expected increase in ionicity in going to the heavier systems. In bromo-hemin and iodo-hemin, the magnetic hyperfine properties of 57Fe, 14N, 13C, protons and halogen nuclei were studied. The associated charge and unpaired spin population obtained using their calculated electronic structures indicated more localized charge and spin distribution than were found by the semi-empirical method of Self-Consistent Charge Extended Hückel Procedure. Our results for the hyperfine constants showed satisfactory agreement with available experimental data. The contact and dipolar contribution to the hyperfine constant and their breakdown into direct and exchange polarization contributions were analyzed. The isomer shift at the 57Fe nucleus for both the systems, bromo-hemin and iodo-hemin were also studied and the observed trend was in agreement with that for other related compounds. The studies of the sixth group hexafluorides, and bromo- hemin and iodo-hemin systems, have encouraged us to use the Hartree-Fock Roothaan

  4. Synthesis and vibrational spectroscopy of 57Fe-labeled models of [NiFe] hydrogenase: first direct observation of a nickel–iron interaction† †Electronic supplementary information (ESI) available: Experimental procedures, spectral data, computational chemistry details, animated vibrational modes as GIFs. See DOI: 10.1039/c4cc04572f Click here for additional data file. Click here for additional data file.

    PubMed Central

    Pelmenschikov, Vladimir; Wang, Hongxin; Meier, Florian; Gee, Leland B.; Yoda, Yoshitaka; Kaupp, Martin; Rauchfuss, Thomas B.

    2014-01-01

    A new route to iron carbonyls has enabled synthesis of 57Fe-labeled [NiFe] hydrogenase mimic (OC)3 57Fe(pdt)Ni(dppe). Its study by nuclear resonance vibrational spectroscopy revealed Ni–57Fe vibrations, as confirmed by calculations. The modes are absent for [(OC)3 57Fe(pdt)Ni(dppe)]+, which lacks Ni–57Fe bonding, underscoring the utility of the analyses in identifying metal–metal interactions. PMID:25237680

  5. Copper(II) cyanido-bridged bimetallic nitroprusside-based complexes: Syntheses, X-ray structures, magnetic properties, {sup 57}Fe Moessbauer spectroscopy and thermal studies

    SciTech Connect

    Travnicek, Zdenek; Herchel, Radovan; Mikulik, Jiri; Zboril, Radek

    2010-05-15

    Three heterobimetallic cyanido-bridged copper(II) nitroprusside-based complexes of the compositions [Cu(tet)Fe(CN){sub 5}NO].H{sub 2}O (1), where tet=N,N'-bis(3-aminopropyl)ethylenediamine, [Cu(hto)Fe(CN){sub 5}NO].2H{sub 2}O (2), where hto=1,3,6,9,11,14-hexaazatricyclo[12.2.1.1{sup 6,9}]octadecane and [Cu(nme){sub 2}Fe(CN){sub 5}NO].H{sub 2}O (3), where nme=N-methylethylenediamine, were synthesized and characterized by elemental analyses, {sup 57}Fe Moessbauer and FTIR spectroscopies, thermal analysis, magnetic measurements and single-crystal X-ray analysis. The products of thermal degradation processes of 2 and 3 were studied by XRD, {sup 57}Fe Moessbauer spectroscopy, SEM and EDS, and they were identified as mixtures of CuFe{sub 2}O{sub 4} and CuO. - Three heterobimetallic cyano-bridged copper(II) nitroprusside-based complexes of the general compositions of [Cu(L)Fe(CN){sub 5}NO].xH{sub 2}O, where L=N,N'-bis(3-aminopropyl)ethylenediamine (complex 1), 1,3,6,9,11,14-hexaazatricyclo[12.2.1.1{sup 6,9}]-octadecane (complex 2) and N-methylethylenediamine (complex 3), were synthesized, and fully structurally and magnetically characterized. SEM, EDS, XRD and {sup 57}Fe Moessbauer experiments were used for characterization of thermal decomposition products of complexes 2 and 3.

  6. Provenance study of obsidians from the archaeological site of La Maná (Ecuador) by electron spin resonance (ESR), SQUID magnetometry and 57Fe Mössbauer spectroscopy

    NASA Astrophysics Data System (ADS)

    Duttine, M.; Scorzelli, R. B.; Poupeau, G.; Bustamante, A.; Bellido, A. V.; Lattini, R. M.; Guillaume-Gentil, N.

    2007-02-01

    Obsidians from major Ecuadorian sources (outcrops) were analyzed by electron spin resonance, SQUID magnetometry and 57Fe Mössbauer spectroscopy. If the last technique allows to discriminate obsidians from the Quiscatola source, an association of ESR with SQUID magnetometry permits to differentiate obsidians from the sources of Cotopaxi volcano, from the Quiscatola and Mullumica-Callejones sources of the Chacana caldera and to infer that the 12 analyzed obsidians from the pre-Hispanic site of La Maná come from the Mullumica-Callejones source.

  7. Hyperfine magnetic field on Cd-111 in Heusler alloys Co2MnZ (Z = Si, Ga, Ge, Sn)

    NASA Technical Reports Server (NTRS)

    Jha, S.; Mitros, C.; Lahamer, Amer; Yehia, Sherif; Julian, Glenn M.

    1989-01-01

    The time differential perturbed angular correlation method has been used to measure, as a function of temperature, the hyperfine magnetic field at Cd sites in the Heusler alloys Co2MnZ (Z = Si, Ga, Ge, Sn). The hyperfine fields, normalized to the total magnetic moment per formula unit, show an approximately linear trend toward more positive values with increasing lattice parameter.

  8. Metal valences in electron-doped (Sr,La){sub 2}FeTaO{sub 6} double perovskite: A {sup 57}Fe Moessbauer spectroscopy study

    SciTech Connect

    Rautama, E.-L.; Linden, J.; Yamauchi, H.; Karppinen, M.

    2007-02-15

    Substitution of divalent Sr by trivalent La is found to affect the valence states of both of the two B-site cations, Fe and Ta, in the double perovskite oxide (Sr{sub 1-} {sub x} La {sub x} ){sub 2}FeTaO{sub 6}. Moreover, it improves the degree of order of these cations. From {sup 57}Fe Moessbauer spectra the average Fe valence was found to decrease with increasing La substitution level, x. However, the valence of Fe decreased less than expected if the valence of Ta was assumed to remain constant. Hence, we conclude that also the valence of Ta decreases. - Graphical abstract: Both the degree of order and the valence states of Fe and Ta are controlled in the (Sr{sub 1-} {sub x} La {sub x} ){sub 2}FeTaO{sub 6} double perovskite oxide through aliovalent La{sup III}-for-Sr{sup II} substitution.

  9. Observation of Flux-Grown α-Fe2O3 Single Crystal at the Morin Transition by 57Fe Synchrotron Radiation Mössbauer Diffraction

    NASA Astrophysics Data System (ADS)

    Mitsui, Takaya; Nakamura, Shin; Ikeda, Naoshi; Fujiwara, Kosuke; Masuda, Ryo; Kobayashi, Yasuhiro; Seto, Makoto

    2016-05-01

    The Morin transition of a high-quality flux-grown single crystal of α-Fe2O3 was studied by 57Fe synchrotron radiation Mössbauer diffraction. The measured rocking curves and Mössbauer spectra gave direct evidence that the coexistence of magnetic phases during the Morin transition occurred over a wide temperature range. The complex magnetic structure at the phase coexistence induced a large magnetostrictive distortion in the α-Fe2O3 crystal surface. In contrast, however, when the antiferromagnetic phase was dominant at low temperatures, the distortion disappeared, and the initial high crystal perfection was recovered. The spectral line shapes were discussed in terms of the interference between electronic and nuclear scatterings.

  10. Search for 14.4 keV solar axions emitted in the M1-transition of {sup 57}Fe nuclei with CAST

    SciTech Connect

    Andriamonje, S.; Aune, S.; Dafni, T.; Ferrer-Ribas, E.; Autiero, D.; Barth, K.; Davenport, M.; Lella, L. Di; Belov, A.; Beltrán, B.; Carmona, J.M.; Cebrián, S.; Bräuninger, H.; Englhauser, J.; Friedrich, P.; Collar, J.I.; Eleftheriadis, C.; Fanourakis, G.; Fischer, H.; Franz, J.; Collaboration: CAST collaboration; and others

    2009-12-01

    We have searched for 14.4 keV solar axions or more general axion-like particles (ALPs), that may be emitted in the M1 nuclear transition of {sup 57}Fe, by using the axion-to-photon conversion in the CERN Axion Solar Telescope (CAST) with evacuated magnet bores (Phase I). From the absence of excess of the monoenergetic X-rays when the magnet was pointing to the Sun, we set model-independent constraints on the coupling constants of pseudoscalar particles that couple to two photons and to a nucleon g{sub aγ}|−1.19g{sub aN}{sup 0}+g{sub aN}{sup 3}| < 1.36 × 10{sup −16} GeV{sup −1} for m{sub a} < 0.03 eV at the 95% confidence level.

  11. Structure and oscillational motion of /sup 57/Fe atoms in interstitial sites in Al as determined from interference of Moessbauer. gamma. radiation

    SciTech Connect

    Pauling, L.

    1981-12-01

    The first excited site of the /sup 57/Fe atom entrapped in an interstitial site in aluminum, as reported by W. Petry, G. Vogl, and W. Mansel (Phys. Rev. Lett. 45, 1862 (1980)) from a Moessbauer spectroscopic study of a single crystal, is analyzed by consideration of the value of the Hooke's law constant of the Fe-Al bonds obtained from the values for elemental Fe and Al. The eight wavefunctions for the eightfold nearly degenerate excited state are described as 2s1p1d1f hybrids of three-dimensional harmonic oscillator wavefunctions relative to the center of the undistorted Al/sub 6/ octahedron or as localized 1s functions relative to the center of the distorted octahedron. These considerations provide a qualitative understanding of the observations on this system.

  12. Nuclear resonant scattering measurements on {sup 57}Fe by multichannel scaling with a 64-pixel silicon avalanche photodiode linear-array detector

    SciTech Connect

    Kishimoto, S. Haruki, R.; Mitsui, T.; Yoda, Y.; Taniguchi, T.; Shimazaki, S.; Ikeno, M.; Saito, M.; Tanaka, M.

    2014-11-15

    We developed a silicon avalanche photodiode (Si-APD) linear-array detector for use in nuclear resonant scattering experiments using synchrotron X-rays. The Si-APD linear array consists of 64 pixels (pixel size: 100 × 200 μm{sup 2}) with a pixel pitch of 150 μm and depletion depth of 10 μm. An ultrafast frontend circuit allows the X-ray detector to obtain a high output rate of >10{sup 7} cps per pixel. High-performance integrated circuits achieve multichannel scaling over 1024 continuous time bins with a 1 ns resolution for each pixel without dead time. The multichannel scaling method enabled us to record a time spectrum of the 14.4 keV nuclear radiation at each pixel with a time resolution of 1.4 ns (FWHM). This method was successfully applied to nuclear forward scattering and nuclear small-angle scattering on {sup 57}Fe.

  13. Thermal decomposition and reconstruction of CaFe-layered double hydroxide studied by X-ray diffractometry and 57Fe Mössbauer spectroscopy

    NASA Astrophysics Data System (ADS)

    Bugris, Valéria; Ádok-Sipiczki, Mónika; Anitics, Tamás; Kuzmann, Ernő; Homonnay, Zoltán; Kukovecz, Ákos; Kónya, Zoltán; Sipos, Pál; Pálinkó, István

    2015-06-01

    In spite of numerous investigations on the various processes of the thermal decomposition and rehydration of layered double hydroxides (LDHs) by a variety sophisticated experimental means, many details are still unexplored and some contradictions are still unresolved. In this work, our efforts were focussed on clarifying the composition, structure and properties of thermally decomposed metaphases originating from CaFe-LDH, heat treated in the 373-973 K temperature range. The structure reconstruction ability of mixed metal oxide phases obtained after heat treatments was also investigated, mainly concentrating on the changes in the microenvironment of Fe(III), in the presence of controlled amount of water vapour (i.e., at different relative humidities). All samples were characterised by X-ray diffractometry, and the iron-containing phases were studied by 57Fe Mössbauer spectroscopy.

  14. Combining Steady-State and Dynamic Methods for Determining Absolute Signs of Hyperfine Interactions: Pulsed ENDOR Saturation and Recovery (PESTRE)

    PubMed Central

    Doan, Peter E.

    2010-01-01

    The underlying causes of asymmetric intensities in Davies pulsed ENDOR spectra that are associated with the signs of the hyperfine interaction are reinvestigated. The intensity variations in these asymmetric ENDOR patterns are best described as shifts in an apparent baseline intensity that occurs dynamically following on-resonance ENDOR transitions. We have developed an extremely straightforward multi-sequence protocol that is capable of giving the sign of the hyperfine interaction by probing a single ENDOR transition, without reference to its partner transition. This technique, Pulsed ENDOR Saturatation and Recovery (PESTRE) monitors dynamic shifts in the ‘baseline’ following measurements at a single RF frequency (single ENDOR peak), rather than observing anomalous ENDOR intensity differences between the two branches of an ENDOR response. These baseline shifts, referred to as dynamic reference levels (DRLs), can be directly tied to the electron spin manifold from which that ENDOR transition arises. The application of this protocol is demonstrated on 57Fe ENDOR of a 2Fe-2S ferredoxin. We use the 14N ENDOR transitions of the S = 3/2 [Fe(II)NO]2+ center of the non-heme iron enzyme, anthranilate dioxygenase (AntDO) to examine the details of the relaxation model using PESTRE. PMID:21075026

  15. Electrical properties and hyperfine interactions of boron doped Fe3O4 nanoparticles

    NASA Astrophysics Data System (ADS)

    Amir, Md; Ünal, B.; Geleri, M.; Güngüneş, H.; Shirsath, Sagar E.; Baykal, A.

    2015-12-01

    The single spinel phase nano-structured particles of FeBxFe2-xO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) were synthesized by the glycothermal method and the effect of B3+ substitution on structural and dielectric properties of Fe3O4 were studied. From 57Fe Mössbauer spectroscopy data, the variation in line width, isomer shift, quadrupole splitting and hyperfine magnetic field values on B3+ substitution have been determined. The hyperfine field values at B- and A-sites gradually decrease with increasing B3+ ion concentration (x). The cation distributions obtained from Bertaut method are in line with Mössbauer results. Complex impedance analysis of boron-substituted spinel ferrites have been made extensively in order to investigate the significant changes in ac and dc conductivity as well as complex permittivity when the boron composition ratio varies from 0.1 to 0.5. It is found that both ac and dc conductivity are also dependent on the boron content in addition to both temperature and applied frequency. The dc conductivity tendency does not purely obey the Arrhenius plots. The dielectric constant and loss of complex permittivity, in general, show similar attitudes as seen in some nanocomposites containing spinel ferrites except for some fluctuations and shifts along the characteristics of the curves. Furthermore, their imaginary components of both permittivity and modulus are almost found to obey the power law with any exponent values varying between 0.5 and 2 in accordance with the level of boron concentrations.

  16. Numerical simulations of hyperfine transitions of antihydrogen

    NASA Astrophysics Data System (ADS)

    Kolbinger, B.; Capon, A.; Diermaier, M.; Lehner, S.; Malbrunot, C.; Massiczek, O.; Sauerzopf, C.; Simon, M. C.; Widmann, E.

    2015-08-01

    One of the ASACUSA (Atomic Spectroscopy And Collisions Using Slow Antiprotons) collaboration's goals is the measurement of the ground state hyperfine transition frequency in antihydrogen, the antimatter counterpart of one of the best known systems in physics. This high precision experiment yields a sensitive test of the fundamental symmetry of CPT. Numerical simulations of hyperfine transitions of antihydrogen atoms have been performed providing information on the required antihydrogen events and the achievable precision.

  17. The (Na,Li)FeGe2O6 clinopyroxene-type series: a temperature-dependent single-crystal X-ray diffraction and 57Fe Mössbauer spectroscopic study

    NASA Astrophysics Data System (ADS)

    Redhammer, Günther J.; Tippelt, Gerold

    2016-01-01

    Pyroxene-type compounds along the solid solution series LiFeGe2O6 ( P21/ c space group symmetry) and NaFeGe2O6 ( C2/ c) have been synthesized at 1273-1373 K and investigated by single-crystal X-ray diffraction at 298 K and between 105 and 298 K for Li0.4Na0.6FeGe2O6 in order to study structural variations associated with the chemical- and temperature-driven P21/ c ⇔ C2/ c phase transition. 57Fe Mössbauer spectroscopy, differential thermal analysis, and determination of thermal expansion coefficients from high-temperature powder X-ray diffraction data complete the investigations. The C2/ c phase is stabilized with increasing Na+ content and temperature, and the phase boundary is found at 789 K in pure LiFeGe2O6, decreasing to 109 K in the compound Li0.3Na0.7FeGe2O6. From the available data, a T- X structural phase diagram is constructed. The P21/ c ⇔ C2/ c phase transition is accompanied by distinct variations in lattice parameters, rearrangements in M2 site coordination as well as changes in tetrahedral site chain kinking. Also, chemical strain and the thermal expansion tensor change in size and orientation with Li+ by Na+ replacement. The study will provide a detailed description of the observed variations in bond lengths, bond angles, and distortion parameters.

  18. Cation distribution in Ni–Cu–Zn nanoferrites from {sup 57}Fe in-field Mössbauer spectra

    SciTech Connect

    Prameela, P.; Kumar, A. Mahesh; Choudary, G.S.V.R.K.; Rao, K.H.; Reddy, V.R.

    2014-11-15

    Highlights: • Occupancy of copper ions at about 20% towards tetrahedral sites. • Distribution is proposed on the basis of % of Fe ions at both A and B sites. • Distribution is checked by estimating the theoretical lattice constant values. - Abstract: The nanoparticles of Ni{sub 1−x}Cu{sub x}Zn{sub 0.35}Fe{sub 2}O{sub 4} were synthesized by sol–gel method using polyvinyl alcohol as a chelating agent. X-ray diffraction patterns of all the samples confirmed the single phase spinel structure. The site occupancy of copper in the nanosized nickel–zinc ferrite spinels was investigated with the help of in-field Mössbauer spectroscopy. Cation distribution for the whole series of compositions was proposed by considering the amounts of iron ions present at both tetrahedral and octahedral interstitial sites in the spinel lattice. Confirmation of the proposed distributions was done by estimating quantitatively the lattice parameters for these compositions and comparing their values with those of the experimentally observed ones.

  19. Hyperfine structure of the 4f85d6s2 configuration of the Tb atom

    NASA Astrophysics Data System (ADS)

    Furmann, B.; Stefanska, D.; Krzykowski, A.

    2015-09-01

    In this work, A and B hyperfine structure constants of electronic levels belonging to the configuration 4f85d6s2 of the terbium atom are presented, obtained via investigation of the hyperfine structure of 42 spectral lines, performed with the method of laser-induced fluorescence (LIF) in a hollow cathode discharge. Results for 14 of the investigated levels belonging to the configuration 4f85d6s2 were obtained for the first time. Also results concerning the hyperfine structure of 29 levels, involved in the transitions as upper levels, are presented. For these levels, almost all the results were obtained for the first time. On the basis of the results obtained within this work and those known from the literature, parametrization of the hyperfine structure was performed. The determined values of one-electron parameters for configuration 4f85d6s2 were compared to the values known from literature, determined so far on the basis of a much lower number of electronic levels. Values of relativistic radial integrals of the hyperfine structure for electrons 4f and 5d of the configuration 4f85d6s2 were calculated with the use of the MCDF code. The comparison of radial integrals calculated semi-empirically with those determined with MCDF method yielded an estimate of the values of configuration interaction parameters in the case of both magnetic dipole and electric quadrupole interactions of the terbium atom.

  20. Sensitivity of the CUORE detector to 14.4 keV solar axions emitted by the M1 nuclear transition of 57Fe

    NASA Astrophysics Data System (ADS)

    Li, Dawei; Creswick, Richard J.; Avignone, Frank T., III; Wang, Yuanxu

    2016-02-01

    In this paper we present a calculation of the sensitivity of the CUORE detector to the monoenergetic 14.4 keV solar axions emitted by the M1 nuclear transition of 57Fe in the Sun and detected by inverse coherent Bragg-Primakoff conversion in single-crystal TeO2 bolometers. The expected counting rate is calculated using density functional theory for the electron charge density of TeO2 and realistic background and energy resolution of CUORE. Monte Carlo simulations for 5y × 741 kg=3705 kg y of exposure are analyzed using time correlation of individual events with the theoretical time-dependent counting rate. We find an expected model-independent limit on the product of the axion-photon coupling and the axion-nucleon coupling gaγγgaNeff < 1.105 × 10-16 /GeV for axion masses less than 500 eV with 95% confidence level.

  1. Moessbauer investigation of {sup 57}Fe doped La{sub 4}Ni{sub 3}O{sub 10{+-}}{sub y} phases

    SciTech Connect

    Carvalho, M.D.; Bassat, J.M.

    2009-01-15

    {sup 57}Fe doped La{sub 4}Ni{sub 2.97}Fe{sub 0.03}O{sub 9.95} was synthesized by a citrate method and, afterwards, successfully oxidized and reduced by electrochemical methods. The compounds obtained were investigated by X-ray diffraction, electrical measurements and Moessbauer spectroscopy. The study allowed to follow the variation of the two nickel sites environment with the oxygen stoichiometry and a deeper understanding of the electrical behavior versus oxygen non-stoichiometry was achieved. The Moessbauer study revealed that after both oxidation and reduction treatments, the major modifications were observed on the octahedra adjacent to the La{sub 2}O{sub 2} layers, while the middle octahedra of the triple perovskite block remained almost unchanged. The oxygen intercalation (oxidized treatment) takes place essentially in the La{sub 2}O{sub 2} layers and the oxygen desintercalation (reduction treatment) occurs in the octahedral sites adjacent to those layers. - Grapical abstract: Moessbauer spectra of oxidized and reduced Ruddlesden-Popper compounds La{sub 4}Ni{sub 2.97}Fe{sub 0.03}O{sub 10{+-}}{sub y}.

  2. Magnetic hysteresis properties and 57Fe Mössbauer spectroscopy of iron and stony-iron meteorites: Implications for mineralogy and thermal history

    NASA Astrophysics Data System (ADS)

    Dos Santos, E.; Gattacceca, J.; Rochette, P.; Scorzelli, R. B.; Fillion, G.

    2015-05-01

    Since the solid matter in our solar system began to assemble 4.57 billion years ago, meteorites have recorded a large range of processes, including metamorphism, melting, irradiation and hypervelocity impacts. These processes as well as solar system magnetic fields can be accessed through the investigation of magnetic properties of meteorites. In this work, we present magnetic hysteresis properties, isothermal remanent magnetization acquisition curves and 57Fe Mössbauer spectra for nineteen iron and eleven stony-iron meteorites. These data will be the background for a discussion about the thermal and shock history of these meteorites. Although Mössbauer spectroscopy and hysteresis measurements are not able to provide cooling rates like the conventional metallographic method does, we show that the combination of the ordering degree of taenite phase measured by Mössbauer spectroscopy and hysteresis properties are useful for constraining the thermal and shock history of meteorites. In particular, strong shock and the associated thermal event that result in disordering of tetrataenite can be easily identified.

  3. Remarkable improvement of the signal-to-noise ratio of 57Mn/ 57Fe in-beam Mössbauer spectroscopy

    NASA Astrophysics Data System (ADS)

    Nagatomo, T.; Kobayashi, Y.; Kubo, M. K.; Yamada, Y.; Mihara, M.; Sato, W.; Miyazaki, J.; Sato, S.; Kitagawa, A.

    2011-02-01

    In-beam Mössbauer spectroscopy utilizing unstable 57Mn beams is a powerful method to extract physical and chemical properties at the atomic scale. A parallel plate avalanche counter (PPAC), optimized to detect conversion electrons generated by the Mössbauer effect, can be employed to suppress higher-energy background γ rays. However, β rays are emitted by the 57Mn parent nuclei of 57Fe, which can significantly degrade the spectrum quality. In the present work, we have developed a new anti-coincidence-detection system with a thin plastic scintillation counter (0.5 mmt), which can be used to detect β rays and reject them from the recorded PPAC events. To demonstrate the anti-coincidence system, we carried out Mössbauer spectroscopy utilizing 57Mn nuclei that were implanted into a non-magnetic aluminum metal plate at room temperature. Using the anti-coincidence method, we obtained a typical Mössbauer spectrum of high quality, despite a very low number of implanted 57Mn atoms, of ˜5 × 10 9. The signal to noise ratio of the obtained spectrum was increased remarkably, and the relative peak height above the baseline increased from 10% to 220% using the anti-coincidence method. The developed detection system is applicable to investigation of in situ properties, and avoids the potentially problematic agglomeration of probes in a sample.

  4. Transition to collapsed tetragonal phase in CaFe2As2 single crystals as seen by 57Fe Mössbauer spectroscopy

    DOE PAGESBeta

    Bud'ko, Sergey L.; Ma, Xiaoming; Tomić, Milan; Ran, Sheng; Valentí, Roser; Canfield, Paul C.

    2016-01-21

    Temperature dependent measurements of 57Fe Mössbauer spectra on CaFe2As2 single crystals in the tetragonal and collapsed tetragonal phases are reported. Clear features in the temperature dependencies of the isomer shift, relative spectra area, and quadrupole splitting are observed at the transition from the tetragonal to the collapsed tetragonal phase. From the temperature dependent isomer shift and spectral area data, an average stiffening of the phonon modes in the collapsed tetragonal phase is inferred. The quadrupole splitting increases by ~25% on cooling from room temperature to ~100 K in the tetragonal phase and is only weakly temperature dependent at low temperaturesmore » in the collapsed tetragonal phase, in agreement with the anisotropic thermal expansion in this material. In order to gain microscopic insight about these measurements, we perform ab initio density functional theory calculations of the electric field gradient and the electron density of CaFe2As2 in both phases. By comparing the experimental data with the calculations we are able to fully characterize the crystal structure of the samples in the collapsed-tetragonal phase through determination of the As z coordinate. Furthermore, based on the obtained temperature dependent structural data we are able to propose charge saturation of the Fe-As bond region as the mechanism behind the stabilization of the collapsed-tetragonal phase at ambient pressure.« less

  5. Transition to collapsed tetragonal phase in CaFe2As2 single crystals as seen by 57Fe Mössbauer spectroscopy

    NASA Astrophysics Data System (ADS)

    Bud'ko, Sergey L.; Ma, Xiaoming; Tomić, Milan; Ran, Sheng; Valentí, Roser; Canfield, Paul C.

    2016-01-01

    Temperature dependent measurements of 57Fe Mössbauer spectra on CaFe2As2 single crystals in the tetragonal and collapsed tetragonal phases are reported. Clear features in the temperature dependencies of the isomer shift, relative spectra area, and quadrupole splitting are observed at the transition from the tetragonal to the collapsed tetragonal phase. From the temperature dependent isomer shift and spectral area data, an average stiffening of the phonon modes in the collapsed tetragonal phase is inferred. The quadrupole splitting increases by ˜25 % on cooling from room temperature to ˜100 K in the tetragonal phase and is only weakly temperature dependent at low temperatures in the collapsed tetragonal phase, in agreement with the anisotropic thermal expansion in this material. In order to gain microscopic insight about these measurements, we perform ab initio density functional theory calculations of the electric field gradient and the electron density of CaFe2As2 in both phases. By comparing the experimental data with the calculations we are able to fully characterize the crystal structure of the samples in the collapsed-tetragonal phase through determination of the As z coordinate. Based on the obtained temperature dependent structural data we are able to propose charge saturation of the Fe-As bond region as the mechanism behind the stabilization of the collapsed-tetragonal phase at ambient pressure.

  6. Temperature-dependent hyperfine interactions at 111Cd-C complex in germanium

    NASA Astrophysics Data System (ADS)

    Mola, Genene Tessema

    2013-09-01

    The temperature dependent nuclear hyperfine interaction of 111Cd-carbon complex in germanium has been studied using the perturbed γ- γ angular correlation (PAC) method. The parameters of the hyperfine interaction representing substitutional carbon-cadmium complex in germanium ( ν Q1=207(1) MHz ( η=0.16)) shows dependence on temperature. The formation and thermal stability of the complex has been reported by the same author earlier. It was found in this study that the quadrupole coupling constant of the interaction increases at sample temperature below 293 K. The results are encouraging toward better understanding of the complex in the host matrix.

  7. Hyperfine Stark effect of shallow donors in silicon

    NASA Astrophysics Data System (ADS)

    Pica, Giuseppe; Wolfowicz, Gary; Urdampilleta, Matias; Thewalt, Mike L. W.; Riemann, Helge; Abrosimov, Nikolai V.; Becker, Peter; Pohl, Hans-Joachim; Morton, John J. L.; Bhatt, R. N.; Lyon, S. A.; Lovett, Brendon W.

    2014-11-01

    We present a complete theoretical treatment of Stark effects in bulk doped silicon, whose predictions are supported by experimental measurements. A multivalley effective mass theory, dealing nonperturbatively with valley-orbit interactions induced by a donor-dependent central cell potential, allows us to obtain a very reliable picture of the donor wave function within a relatively simple framework. Variational optimization of the 1 s donor binding energies calculated with a new trial wave function, in a pseudopotential with two fitting parameters, allows an accurate match of the experimentally determined donor energy levels, while the correct limiting behavior for the electronic density, both close to and far from each impurity nucleus, is captured by fitting the measured contact hyperfine coupling between the donor nuclear and electron spin. We go on to include an external uniform electric field in order to model Stark physics: with no extra ad hoc parameters, variational minimization of the complete donor ground energy allows a quantitative description of the field-induced reduction of electronic density at each impurity nucleus. Detailed comparisons with experimental values for the shifts of the contact hyperfine coupling reveal very close agreement for all the donors measured (P, As, Sb, and Bi). Finally, we estimate field ionization thresholds for the donor ground states, thus setting upper limits to the gate manipulation times for single qubit operations in Kane-like architectures: the Si:Bi system is shown to allow for A gates as fast as ≈10 MHz.

  8. Constraints on the oxidation state of the mantle: An electrochemical and sup 57 Fe Moessbauer study of mantle-derived ilmenites

    SciTech Connect

    Virgo, D.; Luth, R.W. ); Moats, M.A.; Ulmer, G.C. )

    1988-07-01

    Ilmenite samples from four kimberlite localities were studied using electrochemical, Moessbauer spectroscopic, and microprobe analytical techniques in order to infer the oxidation state of their source regions in the mantle. The values of Fe{sup 3+}/{Sigma}Fe calculated from analyses, using three different electron microanalytical instruments assuming ilmenite stoichiometry, are consistently higher than those derived from the Moessbauer data, by as much as 100%. Furthermore, the range in Fe{sup 3+}/{Sigma}Fe calculated using the analyses from different instruments and/or different correction schemes is nearly as large. Thus Fe{sup 3+}/{Sigma}Fe calculated from microprobe analyses should be taken with caution, even if the precision appears high. {sup 57}Fe Moessbauer spectroscopy on the electrochemical experiment run products demonstrates that Fe{sup 3+}/{Sigma}Fe is significantly lower than it is for the natural C-bearing ilmenites. In contrast, the ilmenite that lacked C did not change Fe{sup 3+}/{Sigma}Fe during the electrochemical experiment. Examination of the reduced samples with SEM established that the natural, single-phase ilmenites exsolved during the electrochemical experiment to form ilmenite{sub ss} + spinel{sub ss}. The initial, reduced trends in the electrochemical experiments for the C-bearing ilmenites are attributed to disequilibrium interactions between the decomposing sample and the evolved gas in the electrochemical cell and do not represent the quenched mantle memory nor the intrinsic f{sub O{sub 2}} of the sample prior to reduction. Furthermore, the oxidized f{sub O{sub 2}} trend is interpreted, for the carbon-bearing samples, are representing the f{sub O{sub 2}} of the ilmenite{sub ss} + spinel{sub ss} assemblage and not the intrinsic f{sub o{sub 2}} of the mantle-derived ilemnite{sub ss}.

  9. Redox condition of the late Neoproterozoic pelagic deep ocean: 57Fe Mössbauer analyses of pelagic mudstones in the Ediacaran accretionary complex, Wales, UK

    NASA Astrophysics Data System (ADS)

    Sato, Tomohiko; Sawaki, Yusuke; Asanuma, Hisashi; Fujisaki, Wataru; Okada, Yoshihiro; Maruyama, Shigenori; Isozaki, Yukio; Shozugawa, Katsumi; Matsuo, Motoyuki; Windley, Brian F.

    2015-11-01

    We report geological and geochemical analysis of Neoproterozoic pelagic deep-sea mudstones in an accretionary complex in Lleyn, Wales, UK. Ocean plate stratigraphy at Porth Felen, NW Lleyn, consists of mid-ocean ridge basalt (> 4 m), bedded dolostone (2 m), black mudstone (5 m), hemipelagic siliceous mudstone (1 m,) and turbiditic sandstone (15 m), in ascending order. The absence of terrigenous clastics confirms that the black and siliceous mudstone was deposited in a pelagic deep-sea. Based on the youngest U-Pb age (564 Ma) of detrital zircons separated from overlying sandstone, the deep-sea black mudstone was deposited in the late Ediacaran. The 5 m-thick black mudstone contains the following distinctive lithologies: (i) black mudstone with thin pyritic layers (0.8 m), (ii) alternation of black mudstone and gray/dark gray siliceous mudstone (2.4 m), (iii) thinly-laminated dark gray shale (1 m), and (iv) black mudstone with thin pyritic layers (1 m). 57Fe Mössbauer spectroscopy confirms that these black mudstones contain pyrite without hematite. In contrast, red bedded claystones (no younger than 542 Ma) in the neighboring Braich section contain hematite as their main iron mineral. These deep-sea mudstones in the Lleyn Peninsula record a change of redox condition on the pelagic deep-sea floor during the Ediacaran. The black mudstone at Porth Felen shows that deep-sea anoxia existed in the late Ediacaran. The eventual change from a reducing to an oxidizing deep-sea environment likely occurred in the late Ediacaran (ca. 564-542 Ma).

  10. The importance of a Ni correction with ion counter in the double spike analysis of Fe isotope compositions using a 57Fe/58Fe double spike

    NASA Astrophysics Data System (ADS)

    Finlayson, V. A.; Konter, J. G.; Ma, L.

    2015-12-01

    We present a new method capable of measuring iron isotope ratios of igneous materials to high precision by multicollector inductively coupled plasma mass spectrometry (MC-ICP-MS) using a 57Fe-58Fe double spike. After sample purification, near-baseline signal levels of nickel are still present in the sample solution, acting as an isobaric interference on 58 amu. To correct for the interference, the minor 60Ni isotope is monitored and used to subtract a proportional 58Ni signal from the total 58 amu beam. The 60Ni signal is difficult to precisely measure on the Faraday detector due to Johnson noise occurring at similar magnitude. This noise-dominated signal is subtracted from the total 58 amu beam, and its error amplified during the double spike correction. Placing the 60Ni beam on an ion counter produces a more precise measurement, resulting in a near-threefold improvement in δ56Fe reproducibility, from ±0.145‰ when measured on Faraday to 0.052‰. Faraday detectors quantify the 60Ni signal poorly, and fail to discern the transient 20Ne40Ar interference visible on the ion counter, which is likely responsible for poor reproducibility. Another consideration is instrumental stability (defined herein as drift in peak center mass), which affects high-resolution analyses. Analyses experiencing large drift relative to bracketing standards often yield nonreplicating data. Based on this, we present a quantitative outlier detection method capable of detecting drift-affected data. After outlier rejection, long-term precision on individual runs of our secondary standard improves to ±0.046‰. Averaging 3-4 analyses further improves precision to 0.019‰, allowing distinction between ultramafic minerals.

  11. Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mossbauer and EPR spectroscopy.

    PubMed

    Pandelia, Maria-Eirini; Bykov, Dmytro; Izsak, Robert; Infossi, Pascale; Giudici-Orticoni, Marie-Thérèse; Bill, Eckhard; Neese, Frank; Lubitz, Wolfgang

    2013-01-01

    Iron-sulfur clusters are ubiquitous electron transfer cofactors in hydrogenases. Their types and redox properties are important for H(2) catalysis, but, recently, their role in a protection mechanism against oxidative inactivation has also been recognized for a [4Fe-3S] cluster in O(2)-tolerant group 1 [NiFe] hydrogenases. This cluster, which is uniquely coordinated by six cysteines, is situated in the proximity of the catalytic [NiFe] site and exhibits unusual redox versatility. The [4Fe-3S] cluster in hydrogenase (Hase) I from Aquifex aeolicus performs two redox transitions within a very small potential range, forming a superoxidized state above +200 mV vs. standard hydrogen electrode (SHE). Crystallographic data has revealed that this state is stabilized by the coordination of one of the iron atoms to a backbone nitrogen. Thus, the proximal [4Fe-3S] cluster undergoes redox-dependent changes to serve multiple purposes beyond classical electron transfer. In this paper, we present field-dependent (57)Fe-Mössbauer and EPR data for Hase I, which, in conjunction with spectroscopically calibrated density functional theory (DFT) calculations, reveal the distribution of Fe valences and spin-coupling schemes for the iron-sulfur clusters. The data demonstrate that the electronic structure of the [4Fe-3S] core in its three oxidation states closely resembles that of corresponding conventional [4Fe-4S] cubanes, albeit with distinct differences for some individual iron sites. The medial and distal iron-sulfur clusters have similar electronic properties as the corresponding cofactors in standard hydrogenases, although their redox potentials are higher. PMID:23267108

  12. Search for 14.4 keV solar axions from M1 transition of {sup 57}Fe with CUORE crystals

    SciTech Connect

    2013-05-01

    We report the results of a search for axions from the 14.4 keV M1 transition from {sup 57}Fe in the core of the sun using the axio-electric effect in TeO{sub 2} bolometers. The detectors are 5 × 5 × 5 cm{sup 3} crystals operated at about 10 mK in a facility used to test bolometers for the CUORE experiment at the Laboratori Nazionali del Gran Sasso in Italy. An analysis of 43.65 kg⋅d of data was made using a newly developed low energy trigger which was optimized to reduce the energy threshold of the detector. An upper limit of 0.58 c⋅kg{sup −1}⋅d{sup −1} is established at 95% C.L., which translates into lower bounds f{sub A} ≥ 3.12 × 10{sup 5} GeV 95% C.L. (DFSZ model) and f{sub A} ≥ 2.41 × 10{sup 4} GeV 95% C.L. (KSVZ model) on the Peccei-Quinn symmetry-breaking scale, for a value of S = 0.5 of the flavor-singlet axial vector matrix element. These bounds can be expressed in terms of axion masses as m{sub A} ≤ 19.2 eV and m{sub A} ≤ 250 eV at 95% C.L. in the DFSZ and KSVZ models respectively. Bounds are given also for the interval 0.35 ≤ S ≤ 0.55.

  13. Observation of Enhancement of the Morin Transition Temperature in Iridium-Doped α-Fe2O3 Thin Film by 57Fe-Grazing Incidence Synchrotron Radiation Mössbauer Spectroscopy

    NASA Astrophysics Data System (ADS)

    Mitsui, Takaya; Mibu, Ko; Seto, Makoto; Kurokuzu, Masayuki; Pati, Satya Prakash; Nozaki, Tomohiro; Sahashi, Masashi

    2016-06-01

    The Morin transition of a (0001)-oriented iridium-doped α-Fe2O3 thin film deposited on an Al2O3(0001) substrate was studied by 57Fe-grazing incidence synchrotron radiation Mössbauer spectroscopy (GISRMS). Temperature-dependent spectra proved that the iridium doping markedly enhanced the Morin temperature of the α-Fe2O3 thin film; the iron spin directions were perpendicular to the film plane at temperatures below 100 °C, while they were in-plane at temperatures above 150 °C. The antiferromagnetic ordering was maintained far above 400 °C. The results demonstrated the availabilities of 57Fe-GISRMS, which enables a very quick evaluation of the magnetism in antiferromagnetic ultrathin films at high temperatures.

  14. Structural, magnetic and hyperfine properties of single-phase SrFe12O19 nanoparticles prepared by a sol-gel route

    NASA Astrophysics Data System (ADS)

    Das, A.; Roychowdhury, A.; Pati, S. P.; Bandyopadhyay, S.; Das, D.

    2015-02-01

    Single-phase nanocrystalline strontium hexaferrite (SrFe12O19) powders have been synthesized by a sol-gel method and their structural, magnetic and hyperfine properties are discussed. The optimum annealing temperature of the as-prepared gel for formation of the single-phase SrFe12O19 structure has been found to be 800 °C. X-ray diffraction and Fourier transform infrared studies confirmed formation of the hexaferrite phase. The cation distribution at crystallographic inequivalent sites of the hexaferrite structure has been examined by 57Fe Mössbauer spectroscopy and found to be identical to that reported earlier. Single-phase SrFe12O19 nanoparticles (NPs) showed a magnetic hysteresis loop with high coercivity and saturation magnetization denoting an irreversible magnetization character. The temperature dependent magnetization measurements reveal a difference between the zero-field-cooled and field-cooled curves throughout the measurement range 5-300 K that is attributed to superparamagnetic relaxation of finer hexaferrite particles and disordered spins at the surface of the NPs. Both hyperfine and magnetic studies confirm that magnetic anisotropy plays a crucial role in hexaferrite NPs.

  15. Hyperfine meson splittings: chiral symmetry versus transverse gluon exchange

    SciTech Connect

    Felipe J. Llanes-Estrada; Stephen R. Cotanch; Adam P. Szczepaniak; Eric S. Swanson

    2004-02-01

    Meson spin splittings are examined within an effective Coulomb gauge QCD Hamiltonian incorporating chiral symmetry and a transverse hyperfine interaction necessary for heavy quarks. For light and heavy quarkonium systems the pseudoscalar-vector meson spectrum is generated by approximate BCS-RPA diagonalizations. This relativistic formulation includes both S and D waves for the vector mesons which generates a set of coupled integral equations. A smooth transition from the heavy to the light quark regime is found with chiral symmetry dominating the /pi-/rho mass difference. A good, consistent description of the observed meson spin splittings and chiral quantities, such as the quark condensate and the /pi mass, is obtained. Similar comparisons with TDA diagonalizations, which violate chiral symmetry, are deficient for light pseudoscalar mesons indicating the need to simultaneously include both chiral symmetry and a hyperfine interaction. The /eta{sub b} mass is predicted to be around 9400 MeV consistent with other theoretical expectations and above the unconfirmed 9300 MeV candidate. Finally, for comparison with lattice results, the J reliability parameter is also evaluated.

  16. Hyperfine structure of /sup 3/He

    SciTech Connect

    Druzbick, J.; Williams, H.T.

    1987-01-01

    Relativistic contribution to the hyperfine structure of /sup 3/He are reexamined in order to resolve inconsistencies in published values. The orbit-orbit and diamagnetic screening contributions are recomputed and are found to contribute less than one part per million (ppm), contrary to previous results. A new value (318 ppm compared to the perturbation result of 327 ppm) is obtained for the relativistic velocity correction using recently available relativistic Hartree-Fock wave functions. New values of the hyperfine-structure splitting of /sup 3/He in the 1S2S state and the /sup 3/He ion in the 1S and 2S states are presented. Comparison with experiment suggests that the relativistic velocity correction should be 323 ppm and the nuclear structure correction should be 184.2 ppm.

  17. Hyperfine field and magnetic structure in the B phase of CeCoIn5

    SciTech Connect

    Graf, Matthias J; Curro, Nicholas J; Young, Ben - Li; Urbano, Ricardo R

    2009-01-01

    We re-analyze Nuclear Magnetic Resonance (NMR) spectra observed at low temperatures and high magnetic fields in the field-induced B-phase of CeCoIn{sub 5}. The NMR spectra are consistent with incommensurate antiferromagnetic order of the Ce magnetic moments. However, we find that the spectra of the In(2) sites depend critically on the direction of the ordered moments, the ordering wavevector and the symmetry of the hyperfine coupling to the Ce spins. Assuming isotropic hyperfine coupling, the NMR spectra observed for H {parallel} [100] are consistent with magnetic order with wavevector Q = {pi}(1+{delta}/a, 1/a, 1/c) and Ce moments ordered antiferromagnetically along the [100] direction in real space. If the hyperfine coupling has dipolar symmetry, then the NMR spectra require Ce moments along the [001] direction. The dipolar scenario is also consistent with recent neutron scattering measurements that find an ordered moment of 0.15{micro}{sub B} along [001] and Q{sub n} = {pi}(1+{delta}/a, 1+{delta}c, 1/c) with incommensuration {delta} = 0.12 for field H {parallel} [1{bar 1}0]. Using these parameters, we find that the hyperfine field is consistent with both experiments. We speculate that the B phase of CeCoIn{sub 5} represents an intrinsic phase of modulated superconductivity and antiferromagnetism that can only emerge in a highly clean system.

  18. Nagaoka's atomic model and hyperfine interactions.

    PubMed

    Inamura, Takashi T

    2016-01-01

    The prevailing view of Nagaoka's "Saturnian" atom is so misleading that today many people have an erroneous picture of Nagaoka's vision. They believe it to be a system involving a 'giant core' with electrons circulating just outside. Actually, though, in view of the Coulomb potential related to the atomic nucleus, Nagaoka's model is exactly the same as Rutherford's. This is true of the Bohr atom, too. To give proper credit, Nagaoka should be remembered together with Rutherford and Bohr in the history of the atomic model. It is also pointed out that Nagaoka was a pioneer of understanding hyperfine interactions in order to study nuclear structure. PMID:27063182

  19. Theoretical investigation of hyperfine field parameters through mossbauer gamma ray

    SciTech Connect

    Ali, Sikander; Hashim, Mohd

    2012-06-05

    When a Mossbauer gamma-ray emitting or absorbing nucleus is placed in a crystalline environment, the quadrupole moment of the nucleus interacts with the electric field gradient set up by the ligands around it. In the transition |7/2>{yields}|5/2> twelve lines are obtained. Applying the multipole radiation field theory and density matrix formalism, the determinant of coherency matrix, intensity and degree of polarization have been calculated for each line.

  20. Hyperfine structure of hydrogenlike thallium isotopes

    SciTech Connect

    Beiersdorfer, Peter; Utter, Steven B.; Wong, Keith L.; Crespo Lopez-Urrutia, Jose R.; Britten, Jerry A.; Chen, Hui; Harris, Clifford L.; Thoe, Robert S.; Thorn, Daniel B.; Traebert, Elmar

    2001-09-01

    The hyperfine splitting of the 1s ground state of hydrogenlike Tl has been measured for the two stable isotopes using emission spectroscopy in the SuperEBIT electron-beam ion trap, giving 3858.22{+-}0.30 {angstrom} for {sup 203}Tl{sup 80+} and 3821.84{+-}0.34 {angstrom} for {sup 205}Tl{sup 80+} with a wavelength difference {Delta}{lambda}=36.38{+-}0.35 {angstrom}. This difference is consistent with estimates based on hyperfine anomaly data for neutral Tl only if finite size effects are included in the calculation. By using previously determined nuclear magnetic moments, and applying appropriate corrections for the nuclear charge distribution and radiative effects, the experimental splittings can be interpreted in terms of nuclear magnetization radii {sup 1/2}=5.83(14) fm for {sup 203}Tl and {sup 1/2}=5.89(14) fm for {sup 205}Tl. These values are 10% larger than derived from single-particle nuclear magnetization models, and are slightly larger than the corresponding charge distributions.

  1. Analysis of hyperfine structure in photoassociation spectra

    NASA Astrophysics Data System (ADS)

    Bergeman, T.

    2008-05-01

    The low Doppler width in photoassociation spectra from cold atoms makes hyperfine structure clearly visible, especially with heavier alkali atoms. Recently the focus has been on photoassociation to weakly bound dimers [1,2]. However there are also useful data on somewhat more deeply bound levels [2] for which a different coupling scheme is appropriate. Following [3], we use a F = J + I representation, and develop a transformation between this and the usual case e representation which applies at asymptotically large internuclear distance. We hope to model and assign hyperfine structure in φ = 1 states, using appropriate ground and excited state wavefunctions. To obtain eigenvalues from very large DVR matrices, we use a ``stepwise diagonalization'' procedure, which appears to be more efficient than standard sparse matrix methods. [1] E. Tiesinga et al. PRA 71, 052703 (2005); K. M. Jones et al, RMP 78, 483 (2006). [2] Data on Rb2 from J. Qi, D. Wang, Y. Huang, H. Pechkis, E. Eyler, P. Gould, W. C. Stwalley, C. C. Tsai and D.J. Heinzen; Data on RbCs from A. J. Kerman, J. M. Sage, S. Sainis and D. DeMille. [3] B. Gao, PRA 54, 2022 (1996).

  2. The hyperfine interaction in 171YbF

    NASA Astrophysics Data System (ADS)

    Mawhorter, Richard; Glassman, Zachary; Grabow, Jens-Uwe; Le, Anh; Steimle, Timothy

    2014-05-01

    Motivated by recent further improvements in determining the upper limit for the CP-violating electric dipole moment of the electron (eEDM), the pure rotational spectrum of the open shell molecule ytterbium fluoride, 171YbF, in the X2Σ+ (v = 0) state has been recorded using Fourier transform microwave (FTMW) spectroscopy and pump/probe microwave optical double resonance (PPMODR) spectroscopy. The pure rotational spectra and precisely measured splittings in the (0,0) A2Π1 / 2 <-- X2Σ+ band were analyzed to produce an improved set of fine and magnetic hyperfine parameters for the X2Σ+ (v = 0) state of 171YbF. These will be used in conjunction with new FTMW data for 170 , 172 , 174 , 176YbF in a multi-isotope Dunham Uij fit to provide stable predictions for the rotational spectrum of 173YbF. Observing the nuclear electric quadrupole hyperfine structure of this isotopologue will help characterize the critical electric field at the heavy atom nucleus. This provides an important benchmark for the molecular wavefunctions used to calculate the effective internal field strength in this and other species, which in turn go into determining the eEDM upper limit. Similar work with the isotopologues of PbF, where nearby states of opposite parity have already been found, will also benefit proposed anapole moment and variation of fundamental constants studies. TS & AL acknowledge support from NSF CHE-1265885, JUG from DFG & Land Niedersachsen, RM from DAAD & Pomona College, and ZG from the Sherman Fairchild Foundation.

  3. Precision measurement of the off-diagonal hyperfine interaction

    SciTech Connect

    Gilbert, S.L.; Masterson, B.P.; Noecker, M.C.; Wieman, C.E.

    1986-10-01

    We have measured the hyperfine mixing of the 6S and 7S states of cesium using a new high-precision experimental technique. By comparing the diagonal and off-diagonal hyperfine interaction for these states, we find that a single-particle description of the states is accurate to better than 2%.

  4. Isotope Shifts and Hyperfine Structure in Calcium 4snp1P1 and 4snf F Rydberg States

    SciTech Connect

    Muller, P.; Bushaw, Bruce A.; Nortershauser, Wilfried; Wendt, K.

    2000-06-01

    Isotope shifts and hyperfine structure have been measured in 4snp 1P1 and 4snf F Rydberg states for all stable calcium isotopes and the radioisotope 41Ca using high-resolution laser spectroscopy. Triple-resonance excitation via 4s2 1S0 --- 4s4p 1P1 --- 4s4d 1D2 --- Rydberg State was followed by photoionization with a CO2 laser and mass selective ion detection. Isotope shifts for the even-mass isotopes have been analyzed to derive specific mass shift and field shift factors. The apparent isotope shifts for 41Ca and 43Ca exhibit anomalous values that are n-dependent. This is interpreted in terms of hyperfine-induced fine structure mixing, which becomes very pronounced when singlet-triplet fine structure splitting is comparable to the hyperfine interaction energy. Measurements of fine structure splittings for the predominant isotope 40Ca have been used as input parameters for theoretical calculation of the perturbed hyperfine structure. Results obtained by diagonalizing the second-order hyperfine interaction matrices agree very well with experimentally observed spectra.

  5. Characterization of hyperfine interaction between an NV electron spin and a first-shell 13C nuclear spin in diamond

    NASA Astrophysics Data System (ADS)

    Rao, K. Rama Koteswara; Suter, Dieter

    2016-08-01

    The nitrogen-vacancy (NV) center in diamond has attractive properties for a number of quantum technologies that rely on the spin angular momentum of the electron and the nuclei adjacent to the center. The nucleus with the strongest interaction is the 13C nuclear spin of the first shell. Using this degree of freedom effectively hinges on precise data on the hyperfine interaction between the electronic and the nuclear spin. Here, we present detailed experimental data on this interaction, together with an analysis that yields all parameters of the hyperfine tensor, as well as its orientation with respect to the atomic structure of the center.

  6. Hyperfine interaction measurements on ceramics: PZT revisited

    NASA Astrophysics Data System (ADS)

    Guarany, Cristiano A.; Araújo, Eudes B.; Silva, Paulo R. J.; Saitovitch, Henrique

    2007-02-01

    The solid solution of PbZr 1-xTi xO 3, known as lead-zirconate titanate (PZT), was probably one of the most studied ferroelectric materials, especially due to its excellent dielectric, ferroelectric and piezoelectric properties. The highest piezoelectric coefficients of the PZT are found near the morphotropic phase boundary (MPB) (0.46⩽ x⩽0.49), between the tetragonal and rhombohedral regions of the composition-temperature phase diagram. Recently, a new monoclinic phase near the MPB was observed, which can be considered as a “bridge” between PZT's tetragonal and rhombohedral phases. This work is concerned with the study of the structural properties of the ferroelectric PZT (Zr/Ti=52/48, 53/47) by hyperfine interaction (HI) measurements obtained from experiments performed by using the nuclear spectroscopy time differential perturbed angular correlation (TDPAC) in a wide temperature range.

  7. The hyperfine properties of a hydrogenated Fe/V superlattice

    NASA Astrophysics Data System (ADS)

    Elzain, M.; Al-Barwani, M.; Gismelseed, A.; Al-Rawas, A.; Yousif, A.; Widatallah, H.; Bouziane, K.; Al-Omari, I.

    2012-03-01

    We study the effect of hydrogen on the electronic, magnetic and hyperfine structures of an iron-vanadium superlattice consisting of three Fe monolayers and nine V monolayers. The contact charge density ( ρ), the contact hyperfine field (Bhf) and the electronic field gradient (EFG) at the Fe sites for different H locations and H fillings are calculated using the first principle full-potential linear-augmented-plane-wave (FP-LAPW) method. It is found that sizeable changes in the hyperfine properties are obtained only when H is in the interface region.

  8. Fe-implanted 6H-SiC: Direct evidence of Fe{sub 3}Si nanoparticles observed by atom probe tomography and {sup 57}Fe Mössbauer spectroscopy

    SciTech Connect

    Diallo, M. L.; Fnidiki, A. Lardé, R.; Cuvilly, F.; Blum, I.; Lechevallier, L.; Debelle, A.; Thomé, L.; Viret, M.; Marteau, M.; Eyidi, D.; Declémy, A.

    2015-05-14

    In order to understand ferromagnetic ordering in SiC-based diluted magnetic semiconductors, Fe-implanted 6H-SiC subsequently annealed was studied by Atom Probe Tomography, {sup 57}Fe Mössbauer spectroscopy and SQUID magnetometry. Thanks to its 3D imaging capabilities at the atomic scale, Atom Probe Tomography appears as the most suitable technique to investigate the Fe distribution in the 6H-SiC host semiconductor and to evidence secondary phases. This study definitely evidences the formation of Fe{sub 3}Si nano-sized clusters after annealing. These clusters are unambiguously responsible for the main part of the magnetic properties observed in the annealed samples.

  9. Mössbauer study of exogenous iron redistribution between the brain and the liver after administration of 57Fe3O4 ferrofluid in the ventricle of the rat brain

    NASA Astrophysics Data System (ADS)

    Polikarpov, Dmitry; Gabbasov, Raul; Cherepanov, Valery; Loginova, Natalia; Loseva, Elena; Nikitin, Maxim; Yurenia, Anton; Panchenko, Vladislav

    2015-04-01

    Iron clearance pathways after the injection of 57Fe3O4-based ferrofluid into the brain ventricles were studied histologically and by Mössbauer spectroscopy. It was found that the dextran coated initial nanobeads of the ferrofluid disintegrated in the brain into separate superparamagnetic nanoparticles within a week after the injection. The exogenous iron completely exited all ventricular cavities of the brain within a week after the injection but remained in the white matter for months. Kupffer cells with the exogenous iron appeared in the rat liver 2 hours after the injection. Their concentration reached its maximum on the third day and dropped to zero within a week. The exogenous iron appeared in the spleen a week after the injection and remained in the spleen for months.

  10. Quantum Theory of Hyperfine Structure Transitions in Diatomic Molecules.

    ERIC Educational Resources Information Center

    Klempt, E.; And Others

    1979-01-01

    Described is an advanced undergraduate laboratory experiment in which radio-frequency transitions between molecular hyperfine structure states may be observed. Aspects of the quantum theory applied to the analysis of this physical system, are discussed. (Authors/BT)

  11. Model for the hyperfine structure of electronically excited KCs molecules

    NASA Astrophysics Data System (ADS)

    Orbán, A.; Vexiau, R.; Krieglsteiner, O.; Nägerl, H.-C.; Dulieu, O.; Crubellier, A.; Bouloufa-Maafa, N.

    2015-09-01

    A model for determining the hyperfine structure of the excited electronic states of diatomic bialkali heteronuclear molecules is formulated from the atomic hyperfine interactions and is applied to the case of bosonic 39KCs and fermionic 40KCs molecules. The hyperfine structure of the potential-energy curves of the states correlated to the K (4 s 2S1 /2) +Cs (6 p 2P1 /2 ,3 /2) dissociation limits is described in terms of different coupling schemes depending on the internuclear distance R . These results provide a step in the calculation of the hyperfine structure of rovibrational levels of these excited molecular states in the perspective of the identification of efficient paths for creating ultracold ground-state KCs molecules.

  12. The hyperfine excitation of OH radicals by He

    NASA Astrophysics Data System (ADS)

    Marinakis, Sarantos; Kalugina, Yulia; Lique, François

    2016-04-01

    Hyperfine-resolved collisions between OH radicals and He atoms are investigated using quantum scattering calculations and the most recent ab initio potential energy surface, which explicitly takes into account the OH vibrational motion. Such collisions play an important role in astrophysics, in particular in the modelling of OH masers. The hyperfine-resolved collision cross sections are calculated for collision energies up to 2500 cm-1 from the nuclear spin free scattering S-matrices using a recoupling technique. The collisional hyperfine propensities observed are discussed. As expected, the results from our work suggest that there is a propensity for collisions with ΔF = Δj. The new OH-He hyperfine cross sections are expected to significantly help in the modelling of OH masers from current and future astronomical observations. Contribution to the Topical Issue "Atomic Cluster Collisions (7th International Symposium)", edited by Gerardo Delgado Barrio, Andrey Solov'Yov, Pablo Villarreal, Rita Prosmiti.

  13. New experimental constraints on polarizability corrections to hydrogen hyperfine structure

    SciTech Connect

    Vahagn Nazaryan; Carl Carlson; Keith Griffioen

    2006-04-01

    We present a state-of-the-art evaluation of the polarizability corrections--the inelastic nucleon corrections--to the hydrogen ground-state hyperfine splitting using analytic fits to the most recent data. We find a value {Delta}{sub pol} = 1.3 {+-} 0.3 ppm. This is 1-2 ppm smaller than the value of {Delta}{sub pol} deduced using hyperfine splitting data and elastic nucleon corrections obtained from modern form factor fits.

  14. Hyperfine structure of the metastable level in hydrogen-like atoms

    SciTech Connect

    Kolachevsky, Nikolai N

    2005-03-31

    Precision methods for measuring the hyperfine splitting E{sub HFS}(2S) of the metastable level in light hydrogen-like systems such as hydrogen, deuterium, and the {sup 3}He{sup +} ion are considered. These measurements open up a new possibility for precise testing of quantum electrodynamics (QED) of bound states in hadronic systems. While the direct calculation of the energy levels in such systems runs into the problem of the uncertainty of the nuclear charge radius, the contribution of energy corrections appearing in the calculation of the parameter D{sub 21} = 8E{sub HFS}(2S) - E{sub HFS}(1S) taking the finite size of the nucleus into account becomes smaller. The results of calculations of D{sub 21} are presented and compared with experimental values. The approach considered in the paper allows the testing of some bound-state QED corrections to the hyperfine splitting energy at a level of 10{sup -7}, which is comparable with the results of precision QED tests based on the study of the hyperfine splitting in leptonic systems. (invited paper)

  15. Hyperfine interactions in the ground states of titanium monoxide and mononitride

    SciTech Connect

    Fletcher, D.A.; Scurlock, C.T.; Jung, K.Y.; Steimle, T.C. )

    1993-09-15

    A comparative study of the hyperfine interactions in the [ital X] [sup 2][Sigma][sup +] state of TiN and the [ital X] [sup 3][Delta] state of TiO has been performed. The [sup 48]Ti[sup 14]N([ital I]=1) hyperfine structure was determined from the analysis of 19 components of the [ital N]=1--0 and [ital N]=2--1 pure rotational transitions recorded using the pump/probe microwave-optical double resonance technique. The [sup 47]Ti([ital I]=5/2) hyperfine structure of [ital X] [sup 2][Sigma][sup +] TiN was determined from an analysis of the high resolution optical spectrum of the (0,0) [ital A] [sup 2][Pi][sub 3/2]--[ital X] [sup 2][Sigma][sup +] band system. The resulting parameters are (in MHz) [ital B]([sup 48]Ti[sup 14]N)=18 589.3513(13), [ital D]([sup 48]Ti[sup 14]N)=0.026 31(18), [gamma]([sup 48]Ti[sup 14]N)=[minus]52.2070(13), [ital b][sub [ital F

  16. Hyperfine Quantum Beat Spectroscopy of the Cs 8p level with Pulsed Pump-Probe Technique

    NASA Astrophysics Data System (ADS)

    Bayram, Burcin; Popov, Oleg; Kelly, Stephen; Boyle, Patrick; Salsman, Andrew

    2013-05-01

    Quantum beats arising from the hyperfine interaction were measured in a three-level excitation (lambda) scheme: pump for the 6s2S1 / 2 --> 8p2P3 / 2 and stimulated emission pump (probe) for the 8p2P3 / 2 --> 5d2D5 / 2 transitions of atomic cesium. In the technique, pump laser instantaneously excites the hot atomic vapor and creates anisotropy in the 8p2P3 / 2 level, and probe laser comes after some time delay. Delaying the probe time allows us to map out the motion of the polarized atoms like a stroboscope. According to the observed evolution of the hyperfine structure dependent parameters, e.g. alignment and atomic polarization, by delaying the arrival time of the stimulated emission pump laser (SEP), precise values of the magnetic dipole and electric quadrupole coefficients are obtained with an improved precision over previous results. The usefulness of the PUMP-SEP excitation scheme for the polarization hyperfine quantum beat measurements without complications from the Doppler effect will also be discussed. The financial support of the Research Corporation under the Grant number CC7133 and MiamiUniversity, College of the Arts and Sciences are acknowledged.

  17. Theory of hyperfine anomalies in muonic atoms

    SciTech Connect

    Freeman, A.J.; Mallow, J.V.; Desclaux, J.P.; Weinert, M.

    1983-01-01

    Negative muon spin precession experiments by Yamazaki, et al. have found giant hyperfine anomalies in muonic atoms ranging from a few percent up to 36%. In order to understand their results, we present Breit interaction calculations based on atomic self-consistent unrestricted Dirac-Fock solutions which explicitly include all electrons and the negative muon. The Breit interaction results (including the relativistic correction for the bound muon g-factor), vary from near zero for ..mu../sup -/ O/N to -5% for ..mu../sup -/Pd/Rh; this latter is much larger than the calculated muonic or nuclear Bohr-Weisskopf anomalies and much smaller than the 36% measured value. For ..mu../sup -/Ni/Co we find a calculated range of results (depending on assumed electronic configurations) of -2.3 to -2.7% in excellent agreement with recent measurements of the Yamazaki group. This excellent agreement in ..mu../sup -/Ni/Co provides strong support for the earlier suggestions that the discrepancy in the case of ..mu../sup -/Pd/Rh is due to experimental factors.

  18. Hyperfine structure studies of transition metals

    SciTech Connect

    Young, L.; Kurtz, C.; Hasegawa, S.

    1995-08-01

    This past year our studies of hyperfine structure (hfs) in metastable states of transition metals concentrated on the analysis of hfs in the four-valence electron system, Nb II. Earlier, we measured hfs intervals using the laser-rf double resonance and laser-induced fluorescence methods in a fast-ion beam of Nb{sup +}. The resulting experimental magnetic dipole and electric quadrupole interaction constants are compared to those calculated by a relativistic configuration interaction approach. These are the first hfs data on this refractory element. Theoretically, it is found that the most important contributions to the energy are the pair excitations, valence single excitations and core polarization from the shallow core. However, the inner core polarization is found to be crucial for hfs, albeit unimportant for energy. For the J=2 level at 12805 cm{sup -1}, 4d{sup 4} {sup 3}F. the theoretical relativistic configuration A-value is in agreement with the experimental result to an accuracy of 4%. Other calculated A-values are expected to be of the same accuracy. A paper describing these results was accepted for publication. Experimental studies of the four-valence electron system V{sup +} in the (4s+3d){sup 4} manifold are complete. The theoretical difficulties for the 3d manifold, noted earlier for the three-valence electron Ti{sup +}, as compared to the 4d manifold appear to be repeated in the case of the four-valence electron systems (Nb{sup +} and V{sup +}). Relativistic configuration interaction calculations are underway, after which a paper will be published.

  19. Theoretical investigation of hyperfine fields in fluoromethanes and transition metal oxides

    NASA Astrophysics Data System (ADS)

    Gopalakrishnan, Gowri

    Ab-initio Hartree-Fock Cluster procedure has been used to study Nuclear Quadrupole Interaction effects in molecular solid systems and Magnetic Hyperfine properties in antiferromagnetic transition metal oxides. Using the molecular orbital wave functions obtained from the Hartree-Fock calculations, the nuclear quadrupole interaction parameters, namely, the asymmetry parameter and quadrupole coupling constants are calculated at the fluorine site in CHsb{4-n}Fsb{n} (n = 1,2,3) and CHClFsb2 molecules. In addition to these molecules, the possibility of complexing of HF* molecule to these host molecules is also investigated. This complex formation is found to give rise to a second frequency at the fluorine site arising from the fluorine atom of the HF* hydrogen bonded to the host molecule. All of these results agree well with those from Time Dependent Perturbed Angular Distribution measurements of quadrupole interactions at the fluorine site in these systems. Theoretical investigations have also been carried out for the transition metal oxides NiO and MnO in antiferromagnetic state. The location of the muon in the two oxides and the associated electronic structure and muon hyperfine properties have been investigated. Eight equilibrium positions for the muon are found around each oxygen ion in the crystal, of which two are found to have substantially stronger stability than the other six. Direct and exchange contributions to the contact and dipolar hyperfine fields from within the cluster and dipolar fields from outside, are evaluated for each of the equilibrium locations of the muon and are shown to lead to three sets of hyperfine fields. The nature of the potential experienced by the muon as it travels between the equilibrium sites is studied to understand its dynamics inside the solid. The rates of hopping between each of the two equivalent most stable sites, where the muon most strongly trapped, and the other six sites are studied. In each case, the combination of

  20. Computation of hyperfine energies of hydrogen, deuterium and tritium quantum dots

    NASA Astrophysics Data System (ADS)

    Çakır, Bekir; Özmen, Ayhan; Yakar, Yusuf

    2016-01-01

    The hyperfine energies and hyperfine constants of the ground and excited states of hydrogen, deuterium and tritium quantum dots(QDs) are calculated. Quantum genetic algorithm (QGA) and Hartree-Fock-Roothaan (HFR) methods are employed to calculate the unperturbed wave functions and energy eigenvalues. The results show that in the medium and strong confinement regions the hyperfine energy and hyperfine constant are strongly affected by dot radius, impurity charge, electron spin orientation, impurity spin and impurity magnetic moment. Besides, in all dot radii, the hyperfine splitting and hyperfine constant of the confined hydrogen and tritium atoms are approximately equivalent to each other and they are greater than the confined deuterium atom.

  1. Neutral nitrogen acceptors in ZnO: The {sup 67}Zn hyperfine interactions

    SciTech Connect

    Golden, E. M.; Giles, N. C.; Evans, S. M.; Halliburton, L. E.

    2014-03-14

    Electron paramagnetic resonance (EPR) is used to characterize the {sup 67}Zn hyperfine interactions associated with neutral nitrogen acceptors in zinc oxide. Data are obtained from an n-type bulk crystal grown by the seeded chemical vapor transport method. Singly ionized nitrogen acceptors (N{sup −}) initially present in the crystal are converted to their paramagnetic neutral charge state (N{sup 0}) during exposure at low temperature to 442 or 633 nm laser light. The EPR signals from these N{sup 0} acceptors are best observed near 5 K. Nitrogen substitutes for oxygen ions and has four nearest-neighbor cations. The zinc ion along the [0001] direction is referred to as an axial neighbor and the three equivalent zinc ions in the basal plane are referred to as nonaxial neighbors. For axial neighbors, the {sup 67}Zn hyperfine parameters are A{sub ‖} = 37.0 MHz and A{sub ⊥} = 8.4 MHz with the unique direction being [0001]. For nonaxial neighbors, the {sup 67}Zn parameters are A{sub 1} = 14.5 MHz, A{sub 2} = 18.3 MHz, and A{sub 3} = 20.5 MHz with A{sub 3} along a [101{sup ¯}0] direction (i.e., in the basal plane toward the nitrogen) and A{sub 2} along the [0001] direction. These {sup 67}Zn results and the related {sup 14}N hyperfine parameters provide information about the distribution of unpaired spin density at substitutional neutral nitrogen acceptors in ZnO.

  2. Stochastic hyperfine interactions modeling library-Version 2

    NASA Astrophysics Data System (ADS)

    Zacate, Matthew O.; Evenson, William E.

    2016-02-01

    The stochastic hyperfine interactions modeling library (SHIML) provides a set of routines to assist in the development and application of stochastic models of hyperfine interactions. The library provides routines written in the C programming language that (1) read a text description of a model for fluctuating hyperfine fields, (2) set up the Blume matrix, upon which the evolution operator of the system depends, and (3) find the eigenvalues and eigenvectors of the Blume matrix so that theoretical spectra of experimental techniques that measure hyperfine interactions can be calculated. The optimized vector and matrix operations of the BLAS and LAPACK libraries are utilized. The original version of SHIML constructed and solved Blume matrices for methods that measure hyperfine interactions of nuclear probes in a single spin state. Version 2 provides additional support for methods that measure interactions on two different spin states such as Mössbauer spectroscopy and nuclear resonant scattering of synchrotron radiation. Example codes are provided to illustrate the use of SHIML to (1) generate perturbed angular correlation spectra for the special case of polycrystalline samples when anisotropy terms of higher order than A22 can be neglected and (2) generate Mössbauer spectra for polycrystalline samples for pure dipole or pure quadrupole transitions.

  3. The {sup 57}Fe nuclear magnetic resonance shielding in ferrocene revisited. A density-functional study of orbital energies, shielding mechanisms, and the influence of the exchange-correlation functional

    SciTech Connect

    Schreckenbach, G.

    1999-06-01

    The {sup 57}Fe nuclear magnetic resonance (NMR) shielding and chemical shift in ferrocene, Fe(C{sub 5}H{sub 5}){sub 2}, are studied using density functional theory (DFT) and gauge-including atomic orbitals (GIAO). Electronic factors contributing to the chemical shift are discussed in detail. It is shown that the chemical shift is entirely determined by paramagnetic contributions which in turn are dominated by metal based occupied-virtual d{r_arrow}d couplings. In particular, the HOMO-1(a{sub 1}{sup {prime}}) and the HOMO (e{sub 2}{sup {prime}}) couple with the LUMO (e{sub 1}{sup {double_prime}}). It is argued that the {sup 57}Fe nucleus in ferrocene is less shielded than in the reference compound (iron pentacarbonyl) due to a smaller HOMO-LUMO gap, resulting in stronger interactions between occupied and virtual orbitals. The influence of the XC functional on the calculated molecular orbital (MO) energies of frontier orbitals is discussed. Different generalized gradient approximations (GGA) give similar results whereas hybrid functionals that incorporate part of the Hartree{endash}Fock exchange stabilize occupied MOs strongly and destabilize virtual MOs. HOMO-LUMO gaps are nearly doubled as a result. The previously noted {open_quotes}dramatic influence{close_quotes} of different exchange-correlation (XC) functionals on the calculated chemical shifts is analyzed. The influence of the XC functional is realized through the paramagnetic part of the shielding; hybrid functionals increase it in absolute terms as compared to pure DFT (GGA). It is argued that three factors are responsible. These are (i) the increased occupied-virtual gaps, (ii) the more diffuse nature of virtual orbitals, and (iii) the coupling due to the Hartree{endash}Fock exchange in hybrid functionals. The last two factors increase the paramagnetic part of the shielding, and this effect is only partly reversed by the increased occupied-virtual gaps that result in reduced interactions. It is suggested

  4. Hyperfine-mediated static polarizabilities of monovalent atoms and ions

    SciTech Connect

    Dzuba, V. A.; Flambaum, V. V.; Beloy, K.; Derevianko, A.

    2010-12-15

    We apply relativistic many-body methods to compute static differential polarizabilities for transitions inside the ground-state hyperfine manifolds of monovalent atoms and ions. Knowledge of this transition polarizability is required in a number of high-precision experiments, such as microwave atomic clocks and searches for CP-violating permanent electric dipole moments. While the traditional polarizability arises in the second order of interaction with the externally applied electric field, the differential polarizability involves an additional contribution from the hyperfine interaction of atomic electrons with nuclear moments. We derive formulas for the scalar and tensor polarizabilities including contributions from magnetic dipole and electric quadrupole hyperfine interactions. Numerical results are presented for Al, Rb, Cs, Yb{sup +}, Hg{sup +}, and Fr.

  5. First observation of muonic hyperfine effects in pure deuterium

    SciTech Connect

    Kammel, P.; Breunlich, W.H.; Cargnelli, M.; Mahler, H.G.; Zmeskal, J.; Bertl, W.H.; Petitjean, C.

    1983-11-01

    We discovered a strong hyperfine dependence of the resonant formation process of d..mu..d mesomolecules, while detecting neutrons from muon-catalyzed fusion in pure deuterium gas at 34 K. This new effect enabled us to observe directly transitions between hyperfine states of the ..mu..d atom for the first time and to determine an accurate experimental value for this transition rate. Our analysis demonstrates the importance of hyperfine effects for the quantitative understanding of the mechanism of resonant d..mu..d formation. Moreover, this experiment indicates that the resonant formation process is a powerful tool for a refined spectroscopy of d..mu..d bound states. Finally, the detailed knowledge about mesoatomic and mesomolecular processes obtained in this work provides valuable information for the analysis of experiments on the elementary muon-capture process in deuterium.

  6. Magnetic blackbody shift of hyperfine transitions for atomic clocks

    SciTech Connect

    Berengut, J. C.; Flambaum, V. V.; King-Lacroix, J.

    2009-12-15

    We derive an expression for the magnetic blackbody shift of hyperfine transitions such as the cesium primary reference transition which defines the second. The shift is found to be a complicated function of temperature, and has a T{sup 2} dependence only in the high-temperature limit. We also calculate the shift of ground-state p{sub 1/2} hyperfine transitions which have been proposed as new atomic clock transitions. In this case interaction with the p{sub 3/2} fine-structure multiplet may be the dominant effect.

  7. A computer program for analyzing unresolved Mossbauer hyperfine spectra

    NASA Technical Reports Server (NTRS)

    Schiess, J. R.; Singh, J. J.

    1978-01-01

    The program for analyzing unresolved Mossbauer hyperfine spectra was written in FORTRAN 4 language for the Control Data CYBER 170 series digital computer system with network operating system 1.1. With the present dimensions, the program requires approximately 36,000 octal locations of core storage. A typical case involving two innermost coordination shells in which the amplitudes and the peak positions of all three components were estimated in 25 iterations requires 30 seconds on CYBER 173. The program was applied to determine the effects of various near neighbor impurity shells on hyperfine fields in dilute FeAl alloys.

  8. Measurement of Muonium Hyperfine Splitting at J-PARC

    NASA Astrophysics Data System (ADS)

    Tanaka, K. S.; Aoki, M.; Iinuma, H.; Ikedo, Y.; Ishida, K.; Iwasaki, M.; Ueno, Y.; Ohkubo, R.; Ogitsu, T.; Kadono, R.; Kamigaito, O.; Kawamura, N.; Kawall, D.; Kanda, S.; Kubo, K.; Kume, T.; Koda, A.; Kojima, K.; Saito, N.; Sakamoto, N.; Sasaki, K.; Shimomura, K.; Sugano, M.; Tomono, D.; Toyoda, A.; Torii, H. A.; Torikai, E.; Nagamine, K.; Nishiyama, K.; Strasser, P.; Fukao, Y.; Fujiwara, Y.; Matsuda, Y.; Mibe, T.; Miyake, Y.; Yoshida, M.

    We are planning a measurement of the ground state hyperfine structure of muonium at J-PARC/MLF. Muonium is a hydrogen-like bound state of leptons, and its is a good probe for testing QED theory. The muon mass and magnetic moment which are fundamental constants of muon have been so far determined by the ground state hyperfine structure of muonium (muonium HFS) experiment at LAMPF [1]. To estimte the systematic uncertainties in our experiment, we developed a simulation tool to estimate the systematic uncertainties from several sources in our experiment. The progress of estimation of uncertainties by this tool, development of detectors, and NMR probes are presented.

  9. The Relativistic Study of Hyperfine Interactions in Ionic Systems.

    NASA Astrophysics Data System (ADS)

    Panigrahy, Surya Narayan

    1991-02-01

    The Brueckner-Goldstone perturbation theory as formulated relativistically has been applied to the study of hyperfine interactions in the lithium-like ions Li ^0, Be^{+1}, B^{+2}, C^ {+3}, N^{+4} , O^{+5}, F ^{+6}, Ne^{+7 } and Bi^{+80}; in the alkaline earth ions Ra^+ and Sr^+; and in the Group 12 ions Zn^+, Cd^+, and Hg^+, isoelectronic with the Group II atoms Cu, Ag, and Au. We have employed the graphical representation of the theory, where Feynman diagrams are associated with physical effects such as the valence, exchange core polarization, the consistency, and correlation. Contributions from radiative effects are estimated for these systems using a hydrogenic model. The contributions of both exchange core polarization and correlation as ratios of the valence contribution decrease as the degree of ionization and nuclear charge increase; the decrease in much more rapid for the correlation effect. Radiative effects, on the other hand, increase very rapidly with increasing charge, becoming of the same order of magnitude as correlation effects in O^{+5}. For Bi ^{+80} the radiative effect is 0.3% of the valence electron's contribution to the hyperfine field and is larger than the correlation. Our purpose in calculating the hyperfine field for the ^ {213}Ra^+ ion is to evaluate magnetic moments of other Ra isotopes from experimentally determined ratios of magnetic moments. The total hyperfine field obtained for ^{213 }Ra^+ is 1232 tesla (T); when combined with the experimental hyperfine constant from Zeeman measurements, this yields a nuclear magnetic moment of 0.610 +/- 0.006 mu_{rm N}, where mu_{rm N} is the nuclear magneton. Calculations for Zn^+, Cd^+, and Hg^+ have been performed in order to compare the trends of various contributions to the hyperfine fields for these systems from different mechanisms with those of alkali atoms and alkaline-earth ions. Our calculated hyperfine fields of Zn^+, Cd^+, and Hg^+ are 451 +/- 9 T, 795 +/- 15 T, and 2642 +/- 63 T

  10. Hyperfine Structure Constant of the Neutron Halo Nucleus Be+11

    NASA Astrophysics Data System (ADS)

    Takamine, A.; Wada, M.; Okada, K.; Sonoda, T.; Schury, P.; Nakamura, T.; Kanai, Y.; Kubo, T.; Katayama, I.; Ohtani, S.; Wollnik, H.; Schuessler, H. A.

    2014-04-01

    The hyperfine splittings of ground state Be+11 have been measured precisely by laser-microwave double resonance spectroscopy for trapped and laser cooled beryllium ions. The ions were produced at relativistic energies and subsequently slowed down and trapped at mK temperatures. The magnetic hyperfine structure constant of Be+11 was determined to be A11=-2677.302 988(72) MHz from the measurements of the mF-mF'=0-0 field independent transition. This measurement provides essential data for the study of the distribution of the halo neutron in the single neutron halo nucleus Be11 through the Bohr-Weisskopf effect.

  11. {sup 57}Fe Moessbauer and x-ray magnetic circular dichroism study of magnetic compensation of the rare-earth sublattice in Nd{sub 2-x}Ho{sub x}Fe{sub 14}B compounds

    SciTech Connect

    Chaboy, J.; Piquer, C.; Plugaru, N.; Bartolome, F.; Laguna-Marco, M. A.

    2007-10-01

    We present here a study of the magnetic properties of the Nd{sub 2-x}Ho{sub x}Fe{sub 14}B series. The macroscopic properties of these compounds evolve continuously from those of Nd{sub 2}Fe{sub 14}B to those of Ho{sub 2}Fe{sub 14}B as Ho gradually replaces Nd. The system shows a compensation of the rare-earth sublattice magnetization for a critical concentration, x{sub c}=0.55, that is reflected into the anomalous behavior of both macroscopic and microscopic magnetic probes. The combined analysis of magnetization, {sup 57}Fe Moessbauer spectroscopy and Fe K-edge x-ray magnetic circular dichroism (XMCD) measurements suggests that the origin of the anomalous magnetic behavior found at x{sub c}=0.55 is mainly due to the Ho sublattice. Moreover, the analysis of the Fe K-edge XMCD signals reveal the presence of a rare-earth contribution, reflecting the coupling of the rare-earth and Fe magnetic moments, which can lead to the possibility of disentangling the magnetic behavior of both Fe and R atoms using a single absorption edge.

  12. 7P1/2 hyperfine splitting in 206 , 207 , 209 , 213Fr and the hyperfine anomaly

    NASA Astrophysics Data System (ADS)

    Zhang, J.; Orozco, L. A.; Collister, R.; Gwinner, G.; Tandecki, M.; Behr, J. A.; Pearson, M. R.; Gomez, E.; Aubin, S.

    2013-05-01

    We perform precision measurements on francium, the heaviest alkali with no stable isotopes, at the recently commissioned Francium Trapping Facility at TRIUMF. A combination of RF and optical spectroscopy allows better than 10 ppm (statistical) measurements of the 7P1 / 2 state hyperfine splitting for the isotopes 206 , 207 , 209 , 213Fr, in preparation for weak interaction studies. Together with previous measurements of the ground state hyperfine structure, it is possible to extract the hyperfine anomaly. This is a correction to the point interaction of the nuclear magnetic moment and the electron wavefunction, known as the Bohr Weisskopf effect. Our measurements extend previous measurements to the neutron closed shell isotope (213) as well as further in the neutron deficient isotopes (206, 207). Work supported by NSERC and NRC from Canada, NSF and DOE from USA, CONYACT from Mexico.

  13. Nonlinear Pressure Shifts of ^133Cs Hyperfine Frequencies

    NASA Astrophysics Data System (ADS)

    Gong, Fei; Jau, Yuan-Yu; Happer, William

    2008-05-01

    The hyperfine (microwave) magnetic-resonance frequencies of optically pumped alkali-metal atoms in buffer-gas have long been used in compact, portable frequency standards. Van der Waals molecules, consisting of an alkali-metal atom loosely bound to a buffer gas atom, can form in such vapor cells. The molecules strongly affect the spin relaxation of alkali metal atoms in Ar, Kr and Xe gases at pressures of a few Torr, where the collisionally limited lifetime of the molecules is comparable to the characteristic period of the spin-rotation interaction between the rotational angular momentum N of the molecule and the electron spin S of the alkali-metal atom. The hyperfine-shift interaction, the modification a nearby buffer-gas atom makes to the Fermi contact interaction between S and the nuclear spin I of the alkali atom, can contribute to the width of the microwave resonance line, and it is responsible for the pressure shifts of the hyperfine resonance frequencies that are so important for clocks. Major improvements have been done to the apparatus and the process of data taking since last time. The experimental results show that Van der Waals molecules also modify the effects of the hyperfine-shift interaction. For Ar or Kr pressures of a few tens of Torr or less, the shift of the microwave resonance frequency of Cs is not linear in the buffer gas pressure.

  14. Nonlinear Pressure Shifts of ^133Cs Hyperfine Frequencies

    NASA Astrophysics Data System (ADS)

    Gong, Fei; Jau, Yuan-Yu; Happer, William

    2007-06-01

    The hyperfine (microwave) magnetic-resonance frequencies of optically pumped alkali-metal atoms in buffer-gas have long been used in compact, portable frequency standards. The buffer gas is needed to slow down the diffusion of optically pumped atoms to the cell walls, and to eliminate Doppler broadening of the microwave resonances. Van der Waals molecules, consisting of an alkali-metal atom loosely bound to a buffer gas atom, can form in such vapor cells. The molecules strongly affect the spin relaxation of alkali metal atoms in Ar, Kr and Xe gases at pressures of a few Torr. The hyperfine-shift interaction, δAI.S, the modification a nearby buffer-gas atom makes to the Fermi contact interaction between S and the nuclear spin I of the alkali atom, can contribute to the width of the microwave resonance line, and it is responsible for the pressure shifts of the hyperfine resonance frequencies that are so important for clocks. Our experiments show that Van der Waals molecules also modify the effects of the hyperfine-shift interaction δAI.S. For Ar pressures of a few tens of Torr or less, the shift of the microwave resonance frequency of ^133Cs in Ar buffer gas is not linear in the buffer gas pressure. This occurs because the contribution to the pressure shift from molecules is suppressed when τδA I > h.

  15. Hyperfine Structure of the Singlet DEUTERIUM(2) - Triplet HYDROGEN(4) Transition in PRASEODYMIUM:LANTHANUM - Measured Using Photon Echo Modulation Spectroscopy.

    NASA Astrophysics Data System (ADS)

    Whittaker, Edward Anthony

    After a brief description of the relevant physical properties of the Pr('3+);LaF(,3) system, the method of photon echo modulation spectroscopy is explained. The results of an experiment to measure the hyperfine structure of the ('1)D(,2)((GAMMA)(,1))-('3)H(,4)((GAMMA)(,1)) transition in Pr('3+):LaF(,3) using the echo modulation method are presented. The hyperfine transition frequencies and linewidths for the ('1)D(,2) level were found to be 3.72 MHz (70 kHz), 4.79 MHz (60 kHz) and 8.51 MHz (30 kHz). A separate result gives new information concerning the relative orientation of the principle axes systems of the effective hyperfine Hamiltonians of the ('1)D(,2)-('3)H(,4) levels. This information is displayed using a new graphical method and suggests that there is intrinsically a great deal of symmetry in the relative orientation parameter.

  16. Determination of molecular hyperfine-structure constant using the second-order relativistic many-body perturbation theory

    SciTech Connect

    Nayak, Malaya K.; Chaudhuri, Rajat K.

    2011-02-15

    The spin-rotational Hamiltonian parameters A{sub ||} and A{sub perpendicular} for the BaF molecule are calculated using four-component relativistic spinors at the second-order many-body perturbation theory (MBPT) level via the Z-vector technique. The second-order MBPT is applied to assess the accuracy of the computed hyperfine-structure constants before studying the problem with the state-of-the-artcoupled cluster with single and double excitations (CCSD) method which is highly accurate but computationally more expensive than MBPT. The hyperfine-structure constants A and A{sub d} resulted from these calculations agree favorably well with experimental findings and with other correlated calculations. The convergence behavior of A and A{sub d} with respect to the number of active orbitals used in the perturbative calculations suggests that our estimated A and A{sub d} values should be accurate.

  17. Sub-Doppler direct infrared laser absorption spectroscopy in fast ion beams: The fluorine hyperfine structure of HF +

    NASA Astrophysics Data System (ADS)

    Coe, J. V.; Owrutsky, J. C.; Keim, E. R.; Agman, N. V.; Hovde, D. C.; Saykally, R. J.

    1989-04-01

    We report the development of a new general technique for measuring vibration-rotation spectra of molecular ions with sub-Doppler resolution and with accurate determination of the mass and number density of the carriers of all spectral features. With this method, called direct laser absorption spectroscopy in fast ion beams (DLASFIB), we have carried out the first observation of direct absorption of photons by ions in a fast ion beam. Hyperfine-resolved vibration-rotation transitions of HF+ have been measured, and along with optical combination differences and laser magnetic resonance data, have been analyzed to yield the fluorine hyperfine parameters a, b, c and d for both v=0 and v=1 in the X 2Π state. Comparisons with many-body perturbation theory results are presented.

  18. Single chirped pulse control of hyperfine states population in Rb atom in the framework of the four-level system

    NASA Astrophysics Data System (ADS)

    Zakharov, Vladislav; Malinovskaya, Svetlana

    2012-06-01

    Electron population dynamics within the hyperfine structure in the Rb atom induced by a single ns pulse is theoretically investigated. The aim is to develop a methodology of the implementation of linearly chirped laser pulses for the desired excitations in the Rb atoms resulting in the creation of predetermined non-equilibrium states. A semi-classical model of laser pulse interaction with a four-level system representing the hyperfine energy levels of the Rb atom involved into dynamics has been developed. The equations for the probability amplitudes were obtained from the Schrodinger equation with the Hamiltonian that described the time evolution of the population of the four states in the field interaction representation. A code was written in Fortran for a numerical analysis of the time evolution of probability amplitudes as a function of the field parameters. The dependence of the quantum yield on the pulse duration, the linear chirp parameter and the Rabi frequency was studied to reveal the conditions for the entire population transfer to the upper hyperfine state of the 5S1/2 electronic level. The results may provide a robust tool for quantum operations in the alkali atoms.

  19. Frequency swept microwaves for hyperfine decoupling and time domain dynamic nuclear polarization.

    PubMed

    Hoff, Daniel E M; Albert, Brice J; Saliba, Edward P; Scott, Faith J; Choi, Eric J; Mardini, Michael; Barnes, Alexander B

    2015-11-01

    Hyperfine decoupling and pulsed dynamic nuclear polarization (DNP) are promising techniques to improve high field DNP NMR. We explore experimental and theoretical considerations to implement them with magic angle spinning (MAS). Microwave field simulations using the high frequency structural simulator (HFSS) software suite are performed to characterize the inhomogeneous phase independent microwave field throughout a 198GHz MAS DNP probe. Our calculations show that a microwave power input of 17W is required to generate an average EPR nutation frequency of 0.84MHz. We also present a detailed calculation of microwave heating from the HFSS parameters and find that 7.1% of the incident microwave power contributes to dielectric sample heating. Voltage tunable gyrotron oscillators are proposed as a class of frequency agile microwave sources to generate microwave frequency sweeps required for the frequency modulated cross effect, electron spin inversions, and hyperfine decoupling. Electron spin inversions of stable organic radicals are simulated with SPINEVOLUTION using the inhomogeneous microwave fields calculated by HFSS. We calculate an electron spin inversion efficiency of 56% at a spinning frequency of 5kHz. Finally, we demonstrate gyrotron acceleration potentials required to generate swept microwave frequency profiles for the frequency modulated cross effect and electron spin inversions. PMID:26482131

  20. The theory of the Bohr-Weisskopf effect in the hyperfine structure

    NASA Astrophysics Data System (ADS)

    Karpeshin, F. F.; Trzhaskovskaya, M. B.

    2015-09-01

    Description of the Bohr-Wesskopf effect in the hyperfine structure of few-electron heavy ions is a challenging problem, which can be used as a test of both QED and atomic calculations. However, for twenty years the research has actually been going in a wrong direction, aimed at fighting the Bohr-Weisskopf effect through its cancellation in specific differences. Alternatively, we propose the constructive model-independent way, which enables the nuclear radii and their momenta to be retrieved from the hyper-fine splitting (HFS). The way is based on analogy of HFS to internal conversion coefficients, and the Bohr-Weisskopf effect - to the anomalies in the internal conversion coefficients. It is shown that the parameters which can be extracted from the data are the even nuclear momenta of the magnetization distribution. The radii R2 and - for the first time - R4 are obtained in this way by analysis of the experimental HFS values for the H- and Li-like ions of 209Bi. The critical prediction concerning the HFS for the 2p1/2 state is made. The present analysis shows high sensitivity of the method to the QED effects, which offers a way of precision test of QED. Experimental recommendations are given, which are aimed at retrieving data on the HFS values for a set of a few-electron configurations of each atom.

  1. Fine, hyperfine and Zeeman structures of levels of 123Sb I

    NASA Astrophysics Data System (ADS)

    Sobolewski, Łukasz M.; Bouazza, Safa; Kwela, Jerzy

    2016-01-01

    The hyperfine and Zeeman structures of 14 lines of isotope 123Sb covering the UV-NIR spectral range have been measured. The experimental data have been used in order to reanalyse and revise Sb I energy levels. We named majority of them for the first time since they were previously labelled only by their energy values, without any term designations. In both cases of odd- and even-parity levels we took into consideration up to 7 interacting configurations; the set of fine structure parameters and the leading eigenvector percentages of levels as well as their calculated Landé-factors are given. Semi-empirical hfs parameter values extracted from experimental data were compared with ab initio results computed by the use of Cowan code.

  2. Chlorine Nuclear Quadrupole Hyperfine Structure in the Vinyl - Chloride Complex

    NASA Astrophysics Data System (ADS)

    Leung, Helen O.; Marshall, Mark D.; Messinger, Joseph P.

    2015-06-01

    The microwave spectrum of the vinyl chloride--hydrogen chloride complex, presented at last year's symposium, is greatly complicated by the presence of two chlorine nuclei as well as an observed, but not fully explained tunneling motion. Indeed, although it was possible at that time to demonstrate conclusively that the complex is nonplanar, the chlorine nuclear quadrupole hyperfine splitting in the rotational spectrum resisted analysis. With higher resolution, Balle-Flygare Fourier transform microwave spectra, the hyperfine structure has been more fully resolved, but appears to be perturbed for some rotational transitions. It appears that knowledge of the quadrupole coupling constants will provide essential information regarding the structure of the complex, specifically the location of the hydrogen atom in HCl. Our progress towards obtaining values for these constants will be presented.

  3. Hyperfine spectroscopic study of Laves phase HfFe 2

    NASA Astrophysics Data System (ADS)

    Belošević-Čavor, J.; Novaković, N.; Cekić, B.; Ivanović, N.; Manasijević, M.

    2004-05-01

    Hyperfine fields in HfFe 2 were measured at 181Ta probe using the time-differential perturbed angular correlation method (TDPAC) in the temperature range 78-1200 K. Analysis of the spectra revealed two interactions with hyperfine fields of 13.82(7) T and 8.0(2) T, at 293 K. First is ascribed to the interaction at the 8a position in the cubic C15 structure. The second can be assigned to a minor amount of hexagonal C14 phase, or to an irregular position of the probe in the C15 lattice. Results of calculations using LAPW-WIEN97 are in a good agreement with experiment.

  4. Measurement of transverse hyperfine interaction by forbidden transitions

    NASA Astrophysics Data System (ADS)

    Chen, Mo; Hirose, Masashi; Cappellaro, Paola

    2015-07-01

    Precise characterization of a system's Hamiltonian is crucial to its high-fidelity control that would enable many quantum technologies, ranging from quantum computation to communication and sensing. In particular, nonsecular parts of the Hamiltonian are usually more difficult to characterize, even if they can give rise to subtle but non-negligible effects. Here we present a strategy for the precise estimation of the transverse hyperfine coupling between an electronic and a nuclear spin, exploiting effects due to nominally forbidden transitions during the Rabi nutation of the nuclear spin. We applied the method to precisely determine the transverse coupling between a nitrogen-vacancy center electronic spin and its nitrogen nuclear spin. In addition, we show how this transverse hyperfine coupling, which has been often neglected in experiments, is crucial to achieving large enhancements of the nuclear Rabi nutation rate.

  5. Hyperfine structure constant of the neutron halo nucleus (11)Be(+).

    PubMed

    Takamine, A; Wada, M; Okada, K; Sonoda, T; Schury, P; Nakamura, T; Kanai, Y; Kubo, T; Katayama, I; Ohtani, S; Wollnik, H; Schuessler, H A

    2014-04-25

    The hyperfine splittings of ground state Be+11 have been measured precisely by laser-microwave double resonance spectroscopy for trapped and laser cooled beryllium ions. The ions were produced at relativistic energies and subsequently slowed down and trapped at mK temperatures. The magnetic hyperfine structure constant of Be+11 was determined to be A11=-2677.302 988(72)  MHz from the measurements of the mF-mF'=0-0 field independent transition. This measurement provides essential data for the study of the distribution of the halo neutron in the single neutron halo nucleus Be11 through the Bohr-Weisskopf effect. PMID:24815642

  6. Chiral Extrapolation of Lattice Data for Heavy Meson Hyperfine Splittings

    SciTech Connect

    X.-H. Guo; P.C. Tandy; A.W. Thomas

    2006-03-01

    We investigate the chiral extrapolation of the lattice data for the light-heavy meson hyperfine splittings D*-D and B*-B to the physical region for the light quark mass. The chiral loop corrections providing non-analytic behavior in m{sub {pi}} are consistent with chiral perturbation theory for heavy mesons. Since chiral loop corrections tend to decrease the already too low splittings obtained from linear extrapolation, we investigate two models to guide the form of the analytic background behavior: the constituent quark potential model, and the covariant model of QCD based on the ladder-rainbow truncation of the Dyson-Schwinger equations. The extrapolated hyperfine splittings remain clearly below the experimental values even allowing for the model dependence in the description of the analytic background.

  7. Revised energy levels and hyperfine structure constants of Ta II

    NASA Astrophysics Data System (ADS)

    Windholz, Laurentius; Arcimowicz, Bronislaw; Uddin, Zaheer

    2016-06-01

    Using a wave number calibrated Fourier transform spectrum, we determined the energy levels of the first ion of tantalum with high accuracy. To get the correct center of gravity wave numbers of the observed spectral lines, the knowledge of the hyperfine constants of the involved levels was necessary. From the observed values we deduced the energy levels in a global fit. A comparison between our results and all available literature values is presented.

  8. Deuterium hyperfine structure in interstellar C3HD

    NASA Technical Reports Server (NTRS)

    Bell, M. B.; Watson, J. K.; Feldman, P. A.; Matthews, H. E.; Madden, S. C.; Irvine, W. M.

    1987-01-01

    The deuterium nuclear quadrupole hyperfine structure of the transition 1(10)-1(01) of the ring molecule cyclopropenylidene-d1 (C3HD) has been observed in emission from interstellar molecular clouds. The narrowest linewidths (approximately 7 kHz) so far observed are in the cloud L1498. The derived D coupling constants Xzz = 186.9(1.4) kHz, eta=0.063(18) agree well with correlations based on other molecules.

  9. Hyperfine transition in light muonic atoms of odd Z

    NASA Astrophysics Data System (ADS)

    Stocki, T. J.; Measday, D. F.; Gete, E.; Saliba, M. A.; Lange, J.; Gorringe, T. P.

    2001-10-01

    The hyperfine (hf) transition rates for muonic atoms have been remeasured for select light nuclei, using neutron detectors to evaluate the time dependence of muon capture. For 19F Λh=5.6(2) μs-1 for the hf transition rate, a value that is considerably more accurate than previous measurements. Results are also reported for Na, Al, P, Cl, and K.

  10. First Optical Hyperfine Structure Measurement in an Atomic Anion

    SciTech Connect

    Fischer, A.; Canali, C.; Warring, U.; Kellerbauer, A.; Fritzsche, S.

    2010-02-19

    We have investigated the hyperfine structure of the transition between the 5d{sup 7}6s{sup 2} {sup 4}F{sub 9/2}{sup e} ground state and the 5d{sup 6}6s{sup 2}6p {sup 6}D{sub J}{sup o} excited state in the negative osmium ion by high-resolution collinear laser spectroscopy. This transition is unique because it is the only known electric-dipole transition in atomic anions and might be amenable to laser cooling. From the observed hyperfine structure in {sup 187}Os{sup -} and {sup 189}Os{sup -} the yet unknown total angular momentum of the bound excited state was found to be J=9/2. The hyperfine structure constants of the {sup 4}F{sub 9/2}{sup e} ground state and the {sup 6}D{sub 9/2}{sup o} excited state were determined experimentally and compared to multiconfiguration Dirac-Fock calculations. Using the knowledge of the ground and excited state angular momenta, the full energy level diagram of {sup 192}Os{sup -} in an external magnetic field was calculated, revealing possible laser cooling transitions.

  11. Mapping the magnetic hyperfine field in GdCo5

    NASA Astrophysics Data System (ADS)

    Krylov, V. I.; Bosch-Santos, B.; Cabrera-Pasca, G. A.; Delyagin, N. N.; Carbonari, A. W.

    2016-05-01

    The magnetic hyperfine field (Bhf) in ferrimagnetic GdCo5 compound has been investigated as a function of temperature by Mössbauer effect (ME) spectroscopy and perturbed angular correlation (PAC) spectroscopy using 119Sn and 111Cd probe nuclei, respectively. Results show that the non-magnetic probe atoms 119Sn and 111Cd substitute all three non-equivalent positions in GdCo5: Gd, CoI, and CoII. For 119Sn and 111Cd probes at Gd sites, the saturation magnetic hyperfine fields are very different with values of Bhf1 = 57.0(1) T and Bhf1= 20.7(1) T, respectively. For 119Sn and 111Cd atoms localized at CoI and CoII sites the magnetic hyperfine fields are practically identical and, in saturation, reach the values of Bhf2 = 11.6(1) T and Bhf2 = 11.1(2) T, and Bhf3 = 14.8(1) T and Bhf3 = 14.4(2) T, respectively.

  12. First observation of two hyperfine transitions in antiprotonic 3He

    PubMed Central

    Friedreich, S.; Barna, D.; Caspers, F.; Dax, A.; Hayano, R.S.; Hori, M.; Horváth, D.; Juhász, B.; Kobayashi, T.; Massiczek, O.; Sótér, A.; Todoroki, K.; Widmann, E.; Zmeskal, J.

    2011-01-01

    We report on the first experimental results for microwave spectroscopy of the hyperfine structure of p¯3He+. Due to the helium nuclear spin, p¯3He+ has a more complex hyperfine structure than p¯4He+, which has already been studied before. Thus a comparison between theoretical calculations and the experimental results will provide a more stringent test of the three-body quantum electrodynamics (QED) theory. Two out of four super-super-hyperfine (SSHF) transition lines of the (n,L)=(36,34) state were observed. The measured frequencies of the individual transitions are 11.12559(14) GHz and 11.15839(18) GHz, less than 1 MHz higher than the current theoretical values, but still within their estimated errors. Although the experimental uncertainty for the difference of these frequencies is still very large as compared to that of theory, its measured value agrees with theoretical calculations. This difference is crucial to be determined because it is proportional to the magnetic moment of the antiproton. PMID:21822351

  13. Ab initio calculation of hyperfine and superhyperfine interactions for shallow donors in semiconductors.

    PubMed

    Overhof, Harald; Gerstmann, Uwe

    2004-02-27

    For the shallow group V donors in Si we show that the hyperfine interaction for the donor nucleus and the superhyperfine interactions for the first five shells of Si ligands can be quite accurately calculated using the local spin-density approximation of the density-functional theory. We treat the impurity problem in a Green's function approach. Since we have to truncate the long-ranged part of the defect potential, we do not obtain a localized gap state. Instead we identify the resonance above the conduction band with the paramagnetic defect state. We show that the hf and shf interactions thus obtained are at least as accurate as those obtained from one-electron theories with fitting parameters. Application of this first principles method to other shallow donors could be an essential help in defect identification. PMID:14995814

  14. Hyperfine Anomalies in Fr: Boundaries of the Spherical Single Particle Model

    NASA Astrophysics Data System (ADS)

    Zhang, J.; Tandecki, M.; Collister, R.; Aubin, S.; Behr, J. A.; Gomez, E.; Gwinner, G.; Orozco, L. A.; Pearson, M. R.; Sprouse, G. D.; FrPNC Collaboration

    2015-07-01

    We have measured the hyperfine splitting of the 7 P1 /2 state at the 100 ppm level in Fr isotopes (206g,206m,207,209,213,221Fr) near the closed neutron shell (N =126 in 213Fr). The measurements in five isotopes and a nuclear isomeric state of francium, combined with previous determinations of the 7 S1 /2 splittings, reveal the spatial distribution of the nuclear magnetization, i.e., the Bohr-Weisskopf effect. We compare our results with a simple shell model consisting of unpaired single valence nucleons orbiting a spherical nucleus, and find good agreement over a range of neutron-deficient isotopes (207-213Fr). Also, we find near-constant proton anomalies for several even-N isotopes. This identifies a set of Fr isotopes whose nuclear structure can be understood well enough for the extraction of weak interaction parameters from parity nonconservation studies.

  15. Hyperfine Anomalies in Fr: Boundaries of the Spherical Single Particle Model.

    PubMed

    Zhang, J; Tandecki, M; Collister, R; Aubin, S; Behr, J A; Gomez, E; Gwinner, G; Orozco, L A; Pearson, M R; Sprouse, G D

    2015-07-24

    We have measured the hyperfine splitting of the 7P_{1/2} state at the 100 ppm level in Fr isotopes (^{206g,206m,207,209,213,221}Fr) near the closed neutron shell (N=126 in ^{213}Fr). The measurements in five isotopes and a nuclear isomeric state of francium, combined with previous determinations of the 7S_{1/2} splittings, reveal the spatial distribution of the nuclear magnetization, i.e., the Bohr-Weisskopf effect. We compare our results with a simple shell model consisting of unpaired single valence nucleons orbiting a spherical nucleus, and find good agreement over a range of neutron-deficient isotopes (^{207-213}Fr). Also, we find near-constant proton anomalies for several even-N isotopes. This identifies a set of Fr isotopes whose nuclear structure can be understood well enough for the extraction of weak interaction parameters from parity nonconservation studies. PMID:26252677

  16. Hyperfine Interactions of Narrow-line Trityl Radical with Solvent Molecules

    PubMed Central

    Trukhan, S.N.; Yudanov, V.F.; Tormyshev, V.M.; Rogozhnikova, O.Yu.; Trukhin, D.V.; Bowman, M.K.; Krzyaniak, M.D.; Chen, H.; Martyanov, O.N.

    2013-01-01

    The electron nuclear dipolar interactions responsible for some dynamic nuclear polarization (DNP) mechanisms also are responsible for the presence formally in CW EPR spectra of forbidden satellite lines in which both the electron spin and a nuclear spin flip. Such lines arising from 1H nuclei are easily resolved in CW EPR measurements of trityl radicals, a popular family of DNP reagents. The satellite lines overlap some of the hyperfine features from 13C in natural abundance in the trityl radical, but their intensity can be easily determined by simple simulations of the EPR spectra using the hyperfine parameters of the trityl radical. Isotopic substitution of 2H for 1H among the hydrogens of the trityl radical and/or the solvent allows the dipolar interactions from the 1H on the trityl radical and from the solvent to be determined. The intensity of the dipolar interactions, integrated over all the 1H in the system, is characterized by the traditional parameter called reff. For the so-called Finland trityl in methanol, the reff values indicate that collectively the 1H in the unlabeled solvent have a stronger integrated dipolar interaction with the unpaired electron spin of the Finland trityl than do the 1H in the radical and consequently will be a more important DNP route. Although reff has the dimensions of distance, it does not correspond to any simple physical dimension in the trityl radical because the details of the unpaired electron spin distribution and the hydrogen distribution are important in the case of trityls. PMID:23722184

  17. Temperature-scanned magnetic resonance and the evidence of two-way transfer of a nitrogen nuclear spin hyperfine interaction in coupled NV-N pairs in diamond

    NASA Astrophysics Data System (ADS)

    Babunts, R. A.; Soltamova, A. A.; Tolmachev, D. O.; Soltamov, V. A.; Gurin, A. S.; Anisimov, A. N.; Preobrazhenskii, V. L.; Baranovi, P. G.

    2012-06-01

    New method for the detection of magnetic resonance signals versus temperature is developed on the basis of the temperature dependence of the spin Hamiltonian parameters of the paramagnetic system under investigation. The implementation of this technique is demonstrated on the nitrogen-vacancy (NV) centers in diamonds. Single NV defects and their ensembles are suggested to be almost inertialess temperature sensors. The hyperfine structure of the 14N nitrogen nuclei of the nitrogen-vacancy center appears to be resolved in the hyperfine structure characteristic of the hyperfine interaction between NV and an N s center (substitutional nitrogen impurity) in the optically detected magnetic resonance spectra of the molecular NV-N s complex. Thus, we show that a direct evidence of the two-way transfer of a nitrogen nuclear spin hyperfine interaction in coupled NV-N s pairs was observed. It is shown that more than 3-fold enhancement of the NV optically detected magnetic resonance signal can be achieved by using water as a collection optics medium.

  18. Hyperfine resonances in metastable ^129Xe discharge cells

    NASA Astrophysics Data System (ADS)

    Morgan, Steven W.; Xia, Tian; Jau, Yuan-Yu; Happer, William

    2008-05-01

    We have measured the hyperfine resonance linewidths of metastable ^129Xe in electrodeless rf discharge cells. The linewidths on the order of 10 kHz for Xe pressures of a few millitorr are dominated by collisions with other Xe atoms and no buffer gases are present. Additional contributions come from collisions with the walls as well as with impurities which may be drawn off the cell walls due to the harsh plasma environment. If used for small atomic clocks, metastable noble gases could require less power and would be relatively insensitive to temperature variations when compared with alkali metal atoms.

  19. Measurement of isotope shifts and hyperfine structure in Zr II

    NASA Astrophysics Data System (ADS)

    Rosner, S. D.; Holt, R. A.

    2016-06-01

    We have applied fast-ion-beam laser-fluorescence spectroscopy to measure the isotope shifts (IS) of 51 optical transitions in the wavelength range 420.6–461.4 nm and the hyperfine structures (hfs) of 11 even parity and 30 odd parity levels in Zr II. The IS and many of the hfs measurements are the first for these transitions and levels. These atomic data are very important for astrophysical studies of chemical abundances, allowing correction for saturation and the effects of blended lines. They also provide important constraints on stellar diffusion modeling and provide a benchmark for theoretical atomic structure calculations.

  20. Hyperfine magnetic field in Au2MnIn

    SciTech Connect

    Saleh, N.S.; Jha, S.; Julian, G.M.

    1985-01-01

    The hyperfine magnetic field (hmf) at nonmagnetic impurity Cd in the Heusler alloy Au2MnIn has been measured by the Time Differential Perturbed Angular Correlation (TDPAC) technique. The measurement utilized the 84-nsec 247 kev state in Cd-111 populated in the decay of 2.8-d In-111. The alloy was prepared by heating together in argon atmoshpere stoichiometric amounts of the constituents. The hmf at the Cd site was measured as 155 plus or minus 3 kG at 77 K. 5 references.

  1. Single pion contribution to the hyperfine splitting in muonic hydrogen

    NASA Astrophysics Data System (ADS)

    Huong, Nguyen Thu; Kou, Emi; Moussallam, Bachir

    2016-06-01

    A detailed discussion of the long-range one-pion exchange (Yukawa potential) contribution to the 2 S hyperfine splitting in muonic hydrogen, which had, until recently, been disregarded, is presented. We evaluate the relevant vertex amplitudes, in particular π0μ+μ-, combining low energy chiral expansions together with experimental data on π0 and η decays into two leptons. A value of Δ EHFSπ=-(0.09 ±0.06 ) μ eV is obtained for this contribution.

  2. Hyperfine-structure-induced purely long-range molecules.

    PubMed

    Enomoto, Katsunari; Kitagawa, Masaaki; Tojo, Satoshi; Takahashi, Yoshiro

    2008-03-28

    We have experimentally observed and theoretically identified a novel class of purely long-range molecules. This novel purely long-range state is formed due to a very weak hyperfine interaction that is usually treated only as a small perturbation in molecular spectra. Photoassociation spectroscopy of ultracold ytterbium (171Yb) atoms with the 1S0-3P1 intercombination transition presents clear identification of molecular states and the shallowest molecular potential depth of about 750 MHz among the purely long-range molecules ever observed. PMID:18517858

  3. Hyperfine interactions at nitrogen interstitial defects in diamond

    NASA Astrophysics Data System (ADS)

    Atumi, M. K.; Goss, J. P.; Briddon, P. R.; Shrif, F. E.; Rayson, M. J.

    2013-02-01

    Diamond has many extreme physical properties and it can be used in a wide range of applications. In particular it is a highly effective particle detection material, where radiation damage is an important consideration. The WAR9 and WAR10 are electron paramagnetic resonance centres seen in irradiated, nitrogen-containing diamond. These S = 1/2 defects have C2v and C1h symmetry, respectively, and the experimental spectra have been interpreted as arising from nitrogen split-interstitial centres. Based upon the experimental and theoretical understanding of interstitial nitrogen defect structures, the AIMPRO density functional code has been used to assess the assignments for the structures of WAR9 and WAR10. Although the calculated hyperfine interaction tensors are consistent with the measured values for WAR9, the thermal stability renders the assignment problematic. The model for the WAR10 centre yields principal directions of the hyperfine tensor at variance with observation. Alternative models for both centres are discussed in this paper, but no convincing structures have been found.

  4. Dynamic polarizabilities and hyperfine-structure constants for Sc2 +

    NASA Astrophysics Data System (ADS)

    Dutta, Narendra Nath; Roy, Sourav; Deshmukh, P. C.

    2015-11-01

    In this work, we calculate dynamic polarizabilities and hyperfine-structure A and B constants of a few low-lying states for Sc2 +. The sum-over-states technique is applied to calculate the polarizabilities of the 3 d 2D3 /2 ,3 d 2D5 /2 , and 4 s 2S1 /2 states. The most important and correlation sensitive part of the sum is calculated using a highly correlated relativistic coupled-cluster theory. The remaining part of the sum is calculated using a lower-order many-body perturbation theory and the Dirac-Fock theory. Present dynamic polarizabilities are important to investigate the Stark shifts in the 4 s 2S1 /2 - 3 d 2D5 /2 and 4 s 2S1 /2 - 3 d 2D3 /2 clock transitions of Sc2 +. Magic wavelengths for zero Stark shifts corresponding to these transitions are found in the vacuum-ultraviolet region. The coupled-cluster theory is used to estimate the hyperfine A and B constants with a very high accuracy.

  5. Density functional theory investigation of hyperfine coupling constants in peroxyl radicals

    NASA Astrophysics Data System (ADS)

    Wetmore, Stacey D.; Boyd, Russell J.; Eriksson, Leif A.

    1997-05-01

    The geometries and 17O hyperfine coupling constants in several peroxyl radicals have been determined through the use of density functional theory. Becke's three-parameter hybrid exchange functional (B3) together with the correlation functional of Lee, Yang, and Parr (LYP) in combination with a variety of basis sets was used to study basis set effects. Subsequently, the effects of different gradient-correlated functionals were also examined. Results comparable to experimental values are obtained for all of the alkyl peroxyl radicals at the B3LYP level with IGLO-III or s-shell decontracted IGLO-III, 6-311G(d,p), 6-311+G(2df,p), and the augmented correlation-consistent polarized-valence triple-zeta basis set of D. E. Woon and T. H. Dunning [J. Chem. Phys. 98, 1358 (1993)], R. E. Kendall, T. H. Dunning, and R. J. Harrison [J. Chem. Phys. 96, 6796 (1992)], and T. H. Dunning [J. Chem. Phys. 90, 1007 (1989)]. Calculations imply that the spin density ratio between the inner and outer oxygens is 0.3:0.7, supporting earlier theoretical work [S. L. Boyd, R. J. Boyd, and L. R. C. Barclay, J. Am. Chem. Soc. 112, 5724 (1990)]. Erratic and strongly fluctuating results are exhibited for the fluoroperoxyl radical. Geometries close to the experimental values can be obtained at the B3LYP level, but at the expense of considerable spin contamination. A high degree of spin contamination can also be observed in calculations of the hyperfine coupling constants for this molecule. Possible explanations for the apparent failure to obtain converged results for FOO, apart from the considerable spin contamination, include vibrational, multireference, and matrix effects.

  6. Zeeman effects in the hyperfine structure of atomic iodine photodissociation laser emission.

    NASA Technical Reports Server (NTRS)

    Hwang, W. C.; Kasper, J. V. V.

    1972-01-01

    Observation of hyperfine structure in laser emission from CF3I and C2F5I photodissociation lasers. Constant magnetic fields affect the time behavior of the emission by changing the relative gains of the hyperfine transitions. Time-varying fields usually present in photodissociation lasers further complicate the emission.

  7. Vacuum-polarization contribution to the hyperfine-structure splitting of hydrogenlike atoms

    SciTech Connect

    Schneider, S.M.; Greiner, W. ); Soff, G. )

    1994-07-01

    A calculation of the vacuum-polarization contribution to the hyperfine splitting for hydrogenlike atoms is presented. The extended nuclear charge distribution is taken into account. For the experimentally interesting case [sup 209]Bi[sup 82+] we predict a [Delta][lambda]=[minus]1.6 nm shift for the transition wavelength of the ground-state hyperfine splitting.

  8. Changes of charge radii and hyperfine interactions of the Dy isotopes

    NASA Astrophysics Data System (ADS)

    Clark, D. L.; Greenlees, G. W.

    1982-10-01

    A continuous wave dye laser and a thermal atomic beam were used to measure the optical isotope shifts and hyperfine splittings for the 5547 Å, 5639 Å, 5652 Å, 5974 Å, and the 5989 Å transition of the seven stable isotopes of dysprosium. The hyperfine splitting of the odd-A isotopes has been analyzed using the formalism of Sanders and Beck and the hyperfine anomaly has been extracted. Comparison with calculations using Nilsson wave functions is presented. The isotope shift measurements have been analyzed with published electronic and muonic x-ray isotope shifts to yield δ values and some estimates of the specific mass shift constant. NUCLEAR STRUCTURE 156-164Dy. Measured optical isotope shifts and hyperfine splittings. Deduced δ, A(4f126s 6p), B(4f126s 6p), and the hyperfine anomaly. Laser spectroscopy on atomic beams.

  9. Resolution of hyperfine transitions in metastable 83Kr using electromagnetically induced transparency

    NASA Astrophysics Data System (ADS)

    Kale, Y. B.; Mishra, S. R.; Tiwari, V. B.; Singh, S.; Rawat, H. S.

    2015-05-01

    Narrow linewidth signals of electromagnetically induced transparency (EIT) in the metastable 83Kr have been observed. Various hyperfine transitions in the 4 p55 s [3/2 ] 2 to 4 p55 p [5/2 ] 3 manifolds of 83Kr have been identified through the experimentally observed EIT signals. Some unresolved or poorly resolved hyperfine transitions in saturated absorption spectroscopy (SAS) are clearly resolved in the present work. Using the spectral separation of these EIT identified hyperfine transitions, the magnetic hyperfine constant (A ) and the electric quadrupole hyperfine constant (B ) are determined with improved accuracy for 4 p55 s [3/2 ] 2 and 4 p55 p [5/2 ] 3 manifolds.

  10. The effects of hyperfine interactions on collisions between optically trapped atoms

    SciTech Connect

    Walker, T.; Hoffmann, D.; Peters, M.; Tobiason, J.

    1993-12-01

    The authors report measurements of excited state collision rates of optically trapped {sup 85}Rb and {sup 87}Rb. The collision rates have been measured in the vicinity of the P{sub 3/2} and P{sub 1/2} states of both isotopes. By studying the collision rates as a function of the frequency of light used to cause the collisions, they obtain collision spectra that reveal the importance of hyperfine interactions on the collision dynamics. In certain frequency ranges the collision rates for the two isotopes are nearly identical, while in others they find substantially reduced rates for {sup 87}Rb (large hyperfine interaction) as compared to {sup 85}Rb (small hyperfine interaction). For the P{sub 1/2} states, where hyperfine splittings are large compared to the characteristic frequency scales for these collisions, the shapes of the spectra more closely correspond to those expected from simple models that neglect hyperfine interactions.

  11. Ultra-soft magnetic properties and correlated phase analysis by 57Fe Mössbauer spectroscopy of Fe74Cu0.8Nb2.7Si15.5B7 alloy

    NASA Astrophysics Data System (ADS)

    Manjura Hoque, S.; Liba, S. I.; Anirban, A.; Choudhury, Shamima; Akhter, Shireen

    2016-02-01

    A detailed study of magnetic softness has been performed on FINEMENT type of ribbons by investigating the BH loop with maximum applied field of 960 A/m. The ribbon with the composition of Fe74Cu0.8Nb2.7Si15.5B7 was synthesized by rapid solidification technique and the compositions volume fraction was controlled by changing the annealing condition. Detail phase analysis was performed through X-ray diffraction (XRD), Differential scanning calorimetry (DSC), Vibrating sample magnetometer (VSM) and Mössbauer spectroscopy in order to correlate the ultrasoft magnetic properties with the volume fraction of amorphous and α-Fe(Si) soft nano composites. Bright (BF) and dark field (DF) image with selective area diffraction (SAD) patterns by the transmission electron microscopy (TEM) of the sample annealed for the optimized annealed condition at 853 K for 3 min reveals nanocrystals with an average size between 10-15 nm possessing the bcc structure which matches with the grain size revealed by the X-ray diffraction. Kinetics of crystallization of α-Fe(Si) phases has been determined by DSC curves. Extremely small coercivity of 30.9 A/m and core loss of 2.5 W/Kg for the sample annealed at 853 K for 3 min was found. Similar values for other crystalline conditions were determined by using BH loop tracer with a maximum applied field of around 960 A/m. Mössbauer spectroscopy was used to determine chemical shift, hyperfine field distribution (HFD), and peak width of different phases. The volume fractions of the relative amount of amorphous and crystalline phases are also determined by Mössbauer spectroscopy. High saturation magnetization along with ultrasoft magnetic properties exhibits very high potentials technological applications.

  12. A study of magnetoresistance in organic semiconductors with varying strengths of hyperfine and spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Sheng, Yugang

    This thesis concerns itself with the scientific study of the recently discovered organic magnetoresistance (OMAR) whose underlying mechanism is currently not known with certainty. As an introduction, we briefly review the major findings from prior work done by my colleagues. They found that OMAR can be as large as ≈10% magnetoresistance at 10 mT magnetic fields at room temperature. Both OMAR and other kinds of magnetic field effect data in organics can be fitted using the empirical laws B2/B2+B20 or B2/(|B| + B0)2, dependent on material. The fitting parameter B0 is a measure of the characteristic magnetic field strength of OMAR. We explore the dependence of B0 on material parameters to clarify the origin of OMAR. Various pi-conjugated semiconductor OMAR devices were studied to explore the possibility that hyperfine interaction causes OMAR. For a quantitative analysis of the experiments, we developed a theoretical fitting formula to relate B0 to the hyperfine coupling strength. In addition, organic materials with different spin-orbit coupling strengths were also measured. Fluorescence and phosphorescence spectroscopies were used to estimate the spin-orbit coupling strength from the measured spectra. For analyzing our measurements, we developed a fitting formula from the time-dependent Schrodinger equation that takes into account the combined effect of hyperfine and spin-orbit coupling on spin-dynamics. We found that in the case of strong spin-orbit coupling, it dominates the behavior, resulting in magnetic field effect traces that are much wider than those in ordinary organics. However, a small cone remains at zero field with a width equal to the hyperfine coupling strength. We find qualitative agreement between the experimental results and the model. We also investigated the question whether OMAR is related to an excitonic effect, or is primarily a transport effect. We measured the magnetic field effects on current, photocurrent and electroluminescence to address

  13. Millimeter-wave spectroscopy and multichannel quantum-defect-theory analysis of high Rydberg states of xenon: The hyperfine structure of {sup 129}Xe{sup +} and {sup 131}Xe{sup +}

    SciTech Connect

    Schaefer, Martin; Raunhardt, Matthias; Merkt, Frederic

    2010-03-15

    Millimeter-wave transitions between high-n Rydberg states of several isotopes of xenon have been recorded at sub-megahertz resolution. The fine and, for {sup 129}Xe and {sup 131}Xe, hyperfine structures of s, p, d, and f Rydberg states with principal quantum number in the range 52{<=}n{<=}64 have been determined from combination differences and analyzed using multichannel quantum defect theory. Improved eigenquantum defects and channel interaction parameters for the odd- and even-parity Rydberg states of xenon and the hyperfine structure of the {sup 2}P{sub 3/2} ground state of {sup 129}Xe{sup +} and {sup 131}Xe{sup +} have been obtained. Nearly degenerate p and d fine or hyperfine levels are very easily mixed by even weak stray electric fields.

  14. The magnetic and hyperfine properties of iron in silicon carbide

    NASA Astrophysics Data System (ADS)

    Elzain, M.; Al-Harthi, S. H.; Gismelseed, A.; Al-Rawas, A.; Yousif, A.; Widatallah, H.; Al-Barwani, M.

    2014-04-01

    The magnetic and hyperfine properties of iron impurities in 3C- and 6H- silicon-carbide are calculated using the abinitio method of full-potential linear-augmented-plane-waves. The iron atoms are introduced at substitutional carbon, Fe C , and silicon, Fe Si , sites as well as at the tetrahedral interstitial sites with four nearest neighbours carbon atoms, Fe I (C), and four nearest neighbours silicon atoms, Fe I (Si). The effect of introducing vacancies at the neighbours of these sites is also studied. Fe atoms with complete neighbors substituted at Si or C sites are found to be nonmagnetic, while Fe atoms at interstitial sites are magnetic. Introduction of a vacancy at a neighboring site reverse the picture.

  15. Muon hyperfine fields in iron and its dilute alloys

    NASA Technical Reports Server (NTRS)

    Stronach, C. E.; Squire, K. R.; Arrott, A. S.; Patterson, B. D.; Heinrich, B.; Lankford, W. F.; Fiory, A. T.; Kossler, W. J.; Singh, J. J.

    1981-01-01

    The temperature dependence of the interstitial magnetic field, B, as determined by the rotation of the spin of the muon, has been measured for dilute polycrystalline iron alloys with Mo, Ti, and Nb additions over a temperature range of 240 to 633 K. In all cases the behaviors differ from one another and from the Fe(Al) alloys previously studied. B, which is negative with respect to the magnetization, is increased in magnitude by Al and Mo, and decreased greatly by Ti. The addition of Nb creates a two-phase alloy from which the role of heterogeneity and/or strain on B in iron can be assessed. If the temperature dependence of the hyperfine field extracted from B for Fe(Mo) alloys is interpreted on the model previously used to discuss the Fe(Al) data, then the muon must be attracted to the Mo atom while repelled by the Al atoms as the temperature decreases.

  16. Frequency shift of hyperfine transitions due to blackbody radiation

    SciTech Connect

    Angstmann, E. J.; Dzuba, V. A.; Flambaum, V. V.

    2006-08-15

    We have performed calculations of the size of the frequency shift induced by a static electric field on the clock transition frequencies of the hyperfine splitting in Yb{sup +}, Rb, Cs, Ba{sup +}, and Hg{sup +}. The calculations are used to find the frequency shifts due to blackbody radiation which are needed for accurate frequency measurements and improvements of the limits on variation of the fine-structure constant {alpha}. Our result for Cs [{delta}{nu}/E{sup 2}=-2.26(2)x10{sup -10}Hz/(V/m){sup 2}] is in good agreement with early measurements and ab initio calculations. We present arguments against recent claims that the actual value might be smaller. The difference ({approx}10%) is due to the contribution of the continuum spectrum in the sum over intermediate states.

  17. A source of antihydrogen for in-flight hyperfine spectroscopy

    PubMed Central

    Kuroda, N.; Ulmer, S.; Murtagh, D. J.; Van Gorp, S.; Nagata, Y.; Diermaier, M.; Federmann, S.; Leali, M.; Malbrunot, C.; Mascagna, V.; Massiczek, O.; Michishio, K.; Mizutani, T.; Mohri, A.; Nagahama, H.; Ohtsuka, M.; Radics, B.; Sakurai, S.; Sauerzopf, C.; Suzuki, K.; Tajima, M.; Torii, H. A.; Venturelli, L.; Wu¨nschek, B.; Zmeskal, J.; Zurlo, N.; Higaki, H.; Kanai, Y.; Lodi Rizzini, E.; Nagashima, Y.; Matsuda, Y.; Widmann, E.; Yamazaki, Y.

    2014-01-01

    Antihydrogen, a positron bound to an antiproton, is the simplest antiatom. Its counterpart—hydrogen—is one of the most precisely investigated and best understood systems in physics research. High-resolution comparisons of both systems provide sensitive tests of CPT symmetry, which is the most fundamental symmetry in the Standard Model of elementary particle physics. Any measured difference would point to CPT violation and thus to new physics. Here we report the development of an antihydrogen source using a cusp trap for in-flight spectroscopy. A total of 80 antihydrogen atoms are unambiguously detected 2.7 m downstream of the production region, where perturbing residual magnetic fields are small. This is a major step towards precision spectroscopy of the ground-state hyperfine splitting of antihydrogen using Rabi-like beam spectroscopy. PMID:24448273

  18. Opto-Electronic Oscillator Stabilized By A Hyperfine Atomic Transition

    NASA Technical Reports Server (NTRS)

    Strekalov, Dmitry; Aveline, David; Matsko, Andrey B.; Thompson, Robert; Yu, Nan

    2004-01-01

    Opto-electronic oscillator (OEO) is a closed-loop system with part of the loop is implemented by an optical beam, and the rest by RF circuitry. The technological advantage of this approach over traditional all-RF loops in the gigahertz range comes from the that frequency filtering can be done far more efficiently in the optical range with compact, low power, and have superior stability. In this work, we report our preliminary results on using the phenomenon of coherent population trapping in (87) Rb vapor as an optical filter. Such a filter allows us to stabilize the OEO at the hyperfine splitting frequency of rubidium, thus implementing a novel type of frequency standard.

  19. Tungsten monocarbide, WC: Pure rotational spectrum and 13C hyperfine interaction

    NASA Astrophysics Data System (ADS)

    Wang, Fang; Steimle, Timothy C.

    2012-01-01

    The J = 1 → 2 pure rotational transitions in the X3Δ1(v = 0) state of 186W12C and 184W12C were recorded using a pump/probe microwave optical double resonance (PPMODR) technique and analyzed to give fine structure parameters. The field-free [17.6]2← X3Δ1 (1, 0) bands of the W13C isotopologues were recorded using laser induced fluorescence and analyzed to produce the 13C(I = 1/2) magnetic hyperfine parameter. Bonding in the [17.6]2(v = 1) and X3Δ1(v = 0) states is discussed and a comparison of the experimentally determined properties of the X3Δ1(v = 0) state with those predicted as a prelude to the electron electric dipole moment (eEDM) measurements [J. Lee, E. R. Meyer, R. Paudel, J. L. Bohn, and A. E. Leanhardt, J. Mod. Opt. 56, 2005 (2009), 10.1080/09500340903349930] is given.

  20. Fine- and hyperfine-structure effects in molecular photoionization. I. General theory and direct photoionization.

    PubMed

    Germann, Matthias; Willitsch, Stefan

    2016-07-28

    We develop a model for predicting fine- and hyperfine intensities in the direct photoionization of molecules based on the separability of electron and nuclear spin states from vibrational-electronic states. Using spherical tensor algebra, we derive highly symmetrized forms of the squared photoionization dipole matrix elements from which we derive the salient selection and propensity rules for fine- and hyperfine resolved photoionizing transitions. Our theoretical results are validated by the analysis of the fine-structure resolved photoelectron spectrum of O2 reported by Palm and Merkt [Phys. Rev. Lett. 81, 1385 (1998)] and are used for predicting hyperfine populations of molecular ions produced by photoionization. PMID:27475368

  1. Hyperfine interaction measurements in LaCrO3 and LaFeO3 perovskites using perturbed angular correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Dogra, R.; Junqueira, A. C.; Saxena, R. N.; Carbonari, A. W.; Mestnik-Filho, J.; Moralles, M.

    2001-06-01

    The perturbed angular correlation (PAC) technique was used to study the hyperfine interactions in the antiferromagnetic and paramagnetic regions of the distorted perovskites LaCrO3 and LaFeO3. The dilute 111In-->111Cd nuclear probes were introduced into the samples through a chemical process. The present measurements cover the temperature ranges from 15 to 848 K for LaCrO3 and 77 to 1324 K for LaFeO3. Two distinct electric-quadrupole interactions were observed in each compound. The lower quadrupole frequency was assigned to the transition-metal atom site while the higher frequency was attributed to the lanthanum site in both cases. Temperature dependence of the electric-quadrupole interaction parameters indicated structural phase transitions at around 512 and 1223 K, respectively, in LaCrO3 and LaFeO3. The phase transitions were associated with the change from an orthorhombic to rhombohedral structure and characterized by a sudden increase in the electric field gradient Vzz and a decrease in the asymmetry parameter η for both sites. PAC spectra measured below the Néel temperature revealed that at 0 K the supertransferred magnetic hyperfine field on 111Cd at the Cr site in LaCrO3 (2.4 T) is much smaller than at the Fe site in LaFeO3 (19.4 T). The magnetic field on 111Cd at La sites in both compounds is of the order of 0.3 T. Additional measurements were made to determine the magnetic hyperfine field using the probe nucleus 140La-->140Ce. The result reconfirmed that a relatively weak hyperfine field is supertransferred to the probe atoms at La sites.

  2. Fine- and hyperfine-structure effects in molecular photoionization. II. Resonance-enhanced multiphoton ionization and hyperfine-selective generation of molecular cations.

    PubMed

    Germann, Matthias; Willitsch, Stefan

    2016-07-28

    Resonance-enhanced multiphoton ionization (REMPI) is a widely used technique for studying molecular photoionization and producing molecular cations for spectroscopy and dynamics studies. Here, we present a model for describing hyperfine-structure effects in the REMPI process and for predicting hyperfine populations in molecular ions produced by this method. This model is a generalization of our model for fine- and hyperfine-structure effects in one-photon ionization of molecules presented in Paper I [M. Germann and S. Willitsch, J. Chem. Phys. 145, 044314 (2016)]. This generalization is achieved by covering two main aspects: (1) treatment of the neutral bound-bound transition including the hyperfine structure that makes up the first step of the REMPI process and (2) modification of our ionization model to account for anisotropic populations resulting from this first excitation step. Our findings may be used for analyzing results from experiments with molecular ions produced by REMPI and may serve as a theoretical background for hyperfine-selective ionization experiments. PMID:27475369

  3. Fine- and hyperfine-structure effects in molecular photoionization. II. Resonance-enhanced multiphoton ionization and hyperfine-selective generation of molecular cations

    NASA Astrophysics Data System (ADS)

    Germann, Matthias; Willitsch, Stefan

    2016-07-01

    Resonance-enhanced multiphoton ionization (REMPI) is a widely used technique for studying molecular photoionization and producing molecular cations for spectroscopy and dynamics studies. Here, we present a model for describing hyperfine-structure effects in the REMPI process and for predicting hyperfine populations in molecular ions produced by this method. This model is a generalization of our model for fine- and hyperfine-structure effects in one-photon ionization of molecules presented in Paper I [M. Germann and S. Willitsch, J. Chem. Phys. 145, 044314 (2016)]. This generalization is achieved by covering two main aspects: (1) treatment of the neutral bound-bound transition including the hyperfine structure that makes up the first step of the REMPI process and (2) modification of our ionization model to account for anisotropic populations resulting from this first excitation step. Our findings may be used for analyzing results from experiments with molecular ions produced by REMPI and may serve as a theoretical background for hyperfine-selective ionization experiments.

  4. The active site of the [FeFe]-hydrogenase from Desulfovibrio desulfuricans. I. Light sensitivity and magnetic hyperfine interactions as observed by electron paramagnetic resonance.

    PubMed

    Albracht, Simon P J; Roseboom, Winfried; Hatchikian, E Claude

    2006-01-01

    The hydrogen-activating cluster (H cluster) in [FeFe]-hydrogenases consists of two moieties. The [2Fe]H subcluster is a (L)(CO)(CN)Fe(mu-RS2)(mu-CO)Fe(CysS)(CO)(CN) centre. The Cys-bound Fe is called Fe1, the other iron Fe2. The Cys-thiol forms a bridge to a [4Fe-4S] cluster, the [4Fe-4S]H subcluster. We report that electron paramagnetic resonance (EPR) spectra of the 57Fe-enriched enzyme from Desulfovibrio desulfuricans in the H(ox)-CO state are consistent with a magnetic hyperfine interaction of the unpaired spin with all six Fe atoms of the H cluster. In contrast to the inactive aerobic enzyme, the active enzyme is easily destroyed by light. The [2Fe]H subcluster in some enzyme molecules loses CO by photolysis, whereupon other molecules firmly bind the released CO to form the H(ox)-CO state giving rise to the so-called axial 2.06 EPR signal. Though not destroyed by light, the H(ox)-CO state is affected by it. As demonstrated in the accompanying paper [49] two of the intrinsic COs, both bound to Fe2, can be exchanged by extrinsic 13CO during illumination at 2 degrees C. We found that only one of the three 13COs, the one at the extrinsic position, gives an EPR-detectable isotropic superhyperfine interaction of 0.6 mT. At 30 K both the inhibiting extrinsic CO bound to Fe2 and one more CO can be photolysed. EPR spectra of the photolysed products are consistent with a 3d7 system of Fe with the formal oxidation state +1. The damaged enzyme shows a light-sensitive g = 5 signal which is ascribed to an S = 3/2 form of the [2Fe](H) subcluster. The light sensitivity of the enzyme explains the occurrence of the g = 5 signal and the axial 2.06 signal in published EPR spectra of nearly all preparations studied thus far. PMID:16323020

  5. Re-appraisal of the hyperfine-structure constants in YbF: relativistic configuration interaction approach

    NASA Astrophysics Data System (ADS)

    Naik, Deepali; Sikarwar, Manu; Nayak, Malaya K.; Ghosh, Swapan K.

    2014-11-01

    Ab initio calculation of the spin rotational Hamiltonian parameters A and Ad has been performed using a fully-relativistic restricted active space (RAS) configuration interaction (CI) method for the YbF molecule. These calculations lead to the results for the hyperfine-structure constants as A = 6725 MHz, and Ad = 86 MHz, which agree favorably well with some previous correlated calculations and experimental findings. The convergence behavior of the parameters A and Ad with respect to the size of the active space and basis set has been tested satisfactorily for the reliability of the present results (within an uncertainty of ˜7%). Further, we believe that the theoretical estimates of some symmetry violating interaction constants like Wd can also be predicted with similar accuracy using the RASCI method.

  6. Breakdown of atomic hyperfine coupling in a deep optical-dipole trap

    NASA Astrophysics Data System (ADS)

    Neuzner, Andreas; Körber, Matthias; Dürr, Stephan; Rempe, Gerhard; Ritter, Stephan

    2015-11-01

    We experimentally study the breakdown of hyperfine coupling for an atom in a deep optical-dipole trap. One-color laser spectroscopy is performed at the resonance lines of a single 87Rb atom for a trap wavelength of 1064 nm. Evidence of hyperfine breakdown comes from three observations, namely, a nonlinear dependence of the transition frequencies on the trap intensity, a splitting of lines which are degenerate for small intensities, and the ability to drive transitions which would be forbidden by selection rules in the absence of hyperfine breakdown. From the data, we infer the hyperfine interval of the 5 P1 /2 state and the scalar and tensor polarizabilities for the 5 P3 /2 state.

  7. Hyperfine interaction mediated electric-dipole spin resonance: the role of frequency modulation

    NASA Astrophysics Data System (ADS)

    Li, Rui

    2016-05-01

    The electron spin in a semiconductor quantum dot can be coherently controlled by an external electric field, an effect called electric-dipole spin resonance (EDSR). Several mechanisms can give rise to the EDSR effect, among which there is a hyperfine mechanism, where the spin-electric coupling is mediated by the electron–nucleus hyperfine interaction. Here, we investigate the influence of frequency modulation (FM) on the spin-flip efficiency. Our results reveal that FM plays an important role in the hyperfine mechanism. Without FM, the electric field almost cannot flip the electron spin the spin-flip probability is only about 20%. While under FM, the spin-flip probability can be improved to approximately 70%. In particular, we find that the modulation amplitude has a lower bound, which is related to the width of the fluctuated hyperfine field.

  8. NMR Hyperfine Shifts in Blue Copper Proteins: A Quantum Chemical Investigation

    PubMed Central

    Zhang, Yong; Oldfield, Eric

    2009-01-01

    We present the results of the first quantum chemical investigations of 1H NMR hyperfine shifts in the blue copper proteins (BCPs): amicyanin, azurin, pseudoazurin, plastocyanin, stellacyanin, and rusticyanin. We find that very large structural models that incorporate extensive hydrogen bond networks, as well as geometry optimization, are required to reproduce the experimental NMR hyperfine shift results, the best theory vs experiment predictions having R2 = 0.94, a slope = 1.01, and a SD = 40.5 ppm (or ~4.7% of the overall ~860 ppm shift range). We also find interesting correlations between the hyperfine shifts and the bond and ring critical point properties computed using atoms-in-molecules theory, in addition to finding that hyperfine shifts can be well-predicted by using an empirical model, based on the geometry-optimized structures, which in the future should be of use in structure refinement. PMID:18314973

  9. Polarized 3He− ion source with hyperfine state selection

    SciTech Connect

    Dudnikov, V.; Morozov, Vasiliy; Dudnikov, A.

    2015-04-01

    High beam polarization is essential to the scientific productivity of a collider. Polarized 3He ions are an essential part of the nuclear physics programs at existing and future ion-ion and electron-ion colliders such as BNL's RHIC and eRHIC and JLab's ELIC. Ion sources with performance exceeding that achieved today are a key requirement for the development of these next generation high-luminosity high-polarization colliders. The development of high-intensity high-brightness arc-discharge ion sources at the Budker Institute of Nuclear Physics (BINP) has opened up an opportunity for realization of a new type of a polarized 3He− ion source. This report discusses a polarized 3He− ion source based on the large difference of extra-electron auto-detachment lifetimes of the different 3He− ion hyperfine states. The highest momentum state of 5/2 has the largest lifetime of τ ∼ 350 µs while the lower momentum states have lifetimes of τ ~ 10 µs. By producing 3He− ion beam composed of only the |5/2, ±5/2> hyperfine states and then quenching one of the states by an RF resonant field, 3He− beam polarization of 90% can be achieved. Such a method of polarized 3He− production has been considered before; however, due to low intensities of the He+ ion sources existing at that time, it was not possible to produce any interesting intensity of polarized 3He− ions. The high-brightness arc-discharge ion source developed at BINP can produce a high-brightness 3He+ beam with an intensity of up to 2 A allowing for selection of up to ∼1-4 mA of 3He− ions with ∼90% polarization. The high gas efficiency of an arc-discharge source is important due to the high cost of 3He gas. Some features of such a PIS as well as prototype designs are considered. An integrated 3He− ion source design providing high beam polarization could be prepared using existing BNL equipment with incorporation of new designs of the 1) arc discharge plasma generator, 2) extraction system, 3) charge

  10. Rotational Spectra in Service of Particle Physics - Zeeman & Hyperfine Effects

    NASA Astrophysics Data System (ADS)

    Mawhorter, Richard J.; Baum, Alexander L.; Glassmann, Zachary; Girodas, Benjamin; Sears, Trevor; Shafer-Ray, Neil E.; Alphei, Lukas; Grabow, Jens-Uwe

    2013-06-01

    Motivated by the ongoing search for the parity violating effects originated by an electron electric dipole moment (e-EDM) or a nuclear anapole moment,the rotational spectra of heavy atom diatomic radicals like, e.g., ^{2}Π_{1/2} PbF are studied at the unrivalled resolution offered by supersonic-jet Fourier transform microwave spectroscopy. Obtaining accurate information on such relativistically behaving systems wil be the key to provide a delicate test to the proposed theories in extension to the Standard Model of Physics. Employment of an MW method to hunt down these tiny effects, easily obscured by the linewidth inherent to other techniques, in rotational transitions is a promising approach to observe the tiny energy difference of terms that are degenerate without parity violation. Already before an experiment sensitive to parity violation, the exceptional resolution of the microwave time-domain technique can be exploited to provide accurate tests on the quantum chemical predictions that are part of the calculation of the anticipated e-EDM or anapole moment sensitivity of a given species since nuclear quadrupole and magnetic hyperfine effects in the rotational spectra are closely related. In our current experiment, transitions can be observed with 0.2 kHz accuracy for unblended lines over a range of 2 - 26.5 GHz. The observation of field dependent spectra (in magnetic fields up to 4 Gauss) allows for the determination of the two body fixed g-factors, G_{perp} and G_{allel} which can then be compared with recent theoretical values. YbF provides the current e-EDM upper limit. Although it is more sensitive to magnetic fields, the nuclear quadrupole hyperfine structure of ^{173}YbF constitutes a direct probe on the electric field gradient and thus can help characterize the critical electric field at the heavy atom nucleus. We will report on 14 GHz transitions for 3 of the less abundant even isotopologues of YbF as well as the ^{207}PbF analogue ^{171}YbF, important

  11. Hyperfine structure of the S- and P-wave states of muonic deuterium

    NASA Astrophysics Data System (ADS)

    Martynenko, A. P.; Martynenko, G. A.; Sorokin, V. V.; Faustov, R. N.

    2016-03-01

    Corrections of order α5 and α6 to the hyperfine structure of the S- and P-wave states of muonic deuteriumwere calculated on the basis of the quasipotential approach in quantum electrodynamics. Relativistic corrections, vacuum-polarization and deuteron-structure effects, and recoil corrections were taken into account in this calculation. The resulting hyperfine-splitting values can be used in a comparison with experimental data obtained by the CREMA Collaboration.

  12. Dimensionless coordinates for simulations and theory of hyperfine interactions in materials

    NASA Astrophysics Data System (ADS)

    Evenson, William E.; Zacate, Matthew O.

    2010-04-01

    For problems involving simulations or theory of hyperfine interactions in materials, it is convenient to work in dimensionless coordinates of reasonable magnitude. Such a system is described here that constitutes a consistent and useful "natural" dimensionless unit system that simplifies point-charge approximations, scaling between different crystal structures, scaling charges of various defects in materials, and other computations involving hyperfine interactions. We present the proposed system with examples of its use for data analysis as well as for simulations and theory.

  13. Hyperfine field of einsteinium in iron and nuclear magnetic moment of Es254

    NASA Astrophysics Data System (ADS)

    Severijns, N.; Belyaev, A. A.; Erzinkyan, A. L.; Eversheim, P.-D.; Filimonov, V. T.; Golovko, V. V.; Gurevich, G. M.; Herzog, P.; Kraev, I. S.; Lukhanin, A. A.; Noga, V. I.; Parfenova, V. P.; Phalet, T.; Rusakov, A. V.; Tandecki, M.; Toporov, Yu. G.; Tramm, C.; Traykov, E.; Gorp, S. Van; Vyachin, V. N.; Wauters, F.; Zákoucký, D.; Zotov, E.

    2009-06-01

    The angular distributions of γ rays and α particles from oriented Bk250, Es253,254, and Fm255 nuclei were investigated to extract hyperfine interaction information for these actinide impurities in an iron host lattice. The hyperfine field of einsteinium in iron was found to be |Bhf(EsFe̲|)=396(32) T. With this value the magnetic moment of Es254 was then determined as |μ|=4.35(41)μN.

  14. Calculation of the hyperfine structure of the superheavy elements Z=119 and Z=120{sup +}

    SciTech Connect

    Dinh, T. H.; Dzuba, V. A.; Flambaum, V. V.

    2009-10-15

    The hyperfine-structure constants of the lowest s and p{sub 1/2} states of superheavy elements Z=119 and Z=120{sup +} are calculated using ab initio approach. Core polarization and dominating correlation effects are included to all orders. Breit and quantum electrodynamic effects are also considered. Similar calculations for Cs, Fr, Ba{sup +}, and Ra{sup +} are used to control the accuracy. The dependence of the hyperfine-structure constants on the nuclear radius is discussed.

  15. Hyperfine interactions in titanates: Study of orbital ordering and local magnetic properties

    SciTech Connect

    Agzamova, P. A. Leskova, Yu. V.; Nikiforov, A. E.

    2013-05-15

    Hyperfine magnetic fields induced on the nuclei of nonmagnetic ions {sup 139}La and {sup 89}Y in LaTiO{sub 3} and YTiO{sub 3}, respectively, have been microscopically calculated. The dependence of the hyperfine fields on the orbital and magnetic structures of the compounds under study has been analyzed. The comparative analysis of the calculated and known experimental data confirms the existence of the static orbital structure in lanthanum and yttrium titanates.

  16. The impact of quadrupole moment of 4f shell on the hyperfine interactions anisotropy in RAl2 (R=Sm, Tb) intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Delyagin, N. N.; Erzinkyan, A. L.

    2016-03-01

    The magnetic hyperfine interactions for 119Sn impurity atoms in SmAl2 and TbAl2 ferromagnetic compounds have been investigated by Mössbauer spectroscopy technique. These compounds have the same structure but differ in the sign of the quadrupole moment of the R3+ ion. In both cases, the spectrum contains two magnetic subspectra with the ratio of the intensities 1:3, which correspond to a and b Al sites with significantly different hyperfine parameters. The phenomenon change the order the component of inversion component of the Mössbauer spectra was found. This phenomenon is explained by the influence of the quadrupole moment 4f-shell of R3+ ions on the electron density distribution in the valence band. The degree of overlap of electron wave functions being on hybrid orbitals greatly depends on the sign of the 4f-shell quadrupole moment, which gives rise to huge anisotropy in the hyperfine magnetic field and the electric field gradient. Quadrupole deformation induced by the 4f quadrupole moment and the electric field gradient, greatly affects the d-like and p-like components of the electron wave functions, but little effect on the its s-components.

  17. The effects of hyperfine interactions on collisions between optically trapped atoms

    SciTech Connect

    Walker, T.; Feng, P.; Hoffmann, D.

    1993-05-01

    We report measurements of excited-state collision rates of optically trapped {sup 85}Rb and {sup 87}Rb. The collision rates have been measured in the vicinity of the P{sub 3/2} and P{sub 1/2} states of both isotopes. By studying the collision rates as a function of the frequency of light used to cause the collisions, we obtain collision spectra that reveal the importance of hyperfine interactions on the collision dynamics. In certain frequency ranges the spectra for the two isotopes are nearly identical, while in others we find substantially reduced rates for {sup 87}Rb (large hyperfine interaction) as compared to {sup 85}Rb (small hyperfine interaction). For the P{sub 1/2} states, where hyperfine splittings are large compared to the characteristic frequency scale for these collisions, the shapes of the spectra more closely correspond to those expected from simple models that neglect hyperfine interactions. Many of our observations can be qualitatively explained by our calculations of the long-range resonance potential curves including hyperfine interactions.

  18. Wavelengths, energy levels and hyperfine structure of Mn II and Sc II.

    NASA Astrophysics Data System (ADS)

    Nave, Gillian; Pickering, Juliet C.; Townley-Smith, Keeley I. M.; Hala, .

    2015-08-01

    For many decades, the Atomic Spectroscopy Groups at the National Institute of Standards and Technology (NIST) and Imperial College London (ICL) have measured atomic data of astronomical interest. Our spectrometers include Fourier transform (FT) spectrometers at NIST and ICL covering the region 1350 Å to 5.5 μm and a 10.7-m grating spectrometer at NIST covering wavelengths from 300 - 5000 Å. Sources for these spectra include high-current continuous and pulsed hollow cathode (HCL) lamps, Penning discharges, and sliding spark discharges. Recent work has focused on the measurement and analysis of wavelengths, energy levels, and hyperfine structure (HFS) constants for iron-group elements. The analysis of FT spectra of Cr I, Mn I, and Mn II is being led by ICL and is described in a companion poster [1]. Current work being led by NIST includes the analysis of HFS in Mn II, analysis of Mn II in the vacuum ultraviolet, and a comprehensive analysis of Sc II.Comprehensive HFS constants for Mn II are needed for the interpretation of stellar spectra and incorrect abundances may be obtained when HFS is omitted. Holt et al. [2] have measured HFS constants for 59 levels of Mn II using laser spectroscopy. We used FT spectra of Mn/Ni and Mn/Cu HCLs covering wavelength ranges from 1350 Å to 5.4 μm to confirm 26 of the A constants of Holt et al. and obtain values for roughly 40 additional levels. We aim to obtain HFS constants for the majority of lines showing significant HFS that are observed in chemically-peculiar stars.Spectra of Sc HCLs have been recorded from 1800 - 6700 Å using a vacuum ultraviolet FT spectrometer at NIST. Additional measurements to cover wavelengths above 6700 Å and below 1800 Å are in progress. The spectra are being analyzed by NIST and Alighar Muslim University, India in order to derive improved wavelengths, energy levels, and hyperfine structure parameters.This work was partially supported by NASA, the STFC and PPARC (UK), the Royal Society of the UK

  19. Charge distribution and hyperfine interactions in the vicinity of impurity sites in In2O3 doped with Fe, Co, and Ni

    NASA Astrophysics Data System (ADS)

    Sena, C.; Costa, M. S.; Muñoz, E. L.; Cabrera-Pasca, G. A.; Pereira, L. F. D.; Mestnik-Filho, J.; Carbonari, A. W.; Coaquira, J. A. H.

    2015-08-01

    In this paper, first-principles calculations based on density functional theory (DFT) were used to determine TM (TM=Fe, Ni, Co) and Cd impurity locations in the In2O3 host structure, their charge states, the electronic and structural relaxations induced in the host lattice as well as to interpret previous and supplementary experimental results of hyperfine interactions. Different techniques were carried out to characterize TM-doped In2O3 bulk samples prepared by the sol-gel method starting from very pure metals. Perturbed angular correlation (PAC) spectroscopy, a sensitive nuclear technique capable of measuring interactions from electronic charge and spins within an atomic distance, was used to experimentally determine hyperfine interactions at cation sites of In2O3 doped with Co and Ni using 111In →111Cd as probe nuclei. Room temperature results of magnetization measurements in In2O3 doped with Fe, Co and Ni show ferromagnetic ordering coexisting with a paramagnetic behavior for all samples. Results of PAC spectroscopy and DFT calculations show that TM atoms locate as second nearest neighbors of Cd probes preferentially occupy symmetric sites of the doped In2O3 crystal structure with lattice parameters slightly different from that of pure In2O3. Moreover, while a major population of 111Cd probes observes almost the same hyperfine interactions measured for pure In2O3, a small population detects magnetic dipole interactions with magnetic hyperfine field at Cd probes of 2.6 T, 3.1 T, and 4.6 T, respectively for Ni, Co, and Fe doping presenting an almost linear dependence on the number of unpaired 3d electrons of the transition metal impurity.

  20. Dynamic nuclear polarization in the hyperfine-field-dominant region

    NASA Astrophysics Data System (ADS)

    Lee, Seong-Joo; Shim, Jeong Hyun; Kim, Kiwoong; Yu, Kwon Kyu; Hwang, Seong-min

    2015-06-01

    Dynamic nuclear polarization (DNP) allows measuring enhanced nuclear magnetic resonance (NMR) signals. Though the efficiency of DNP has been known to increase at low fields, the usefulness of DNP has not been throughly investigated yet. Here, using a superconducting quantum interference device-based NMR system, we performed a series of DNP experiments with a nitroxide radical and measured DNP spectra at several magnetic fields down to sub-microtesla. In the DNP spectra, the large overlap of two peaks having opposite signs results in net enhancement factors, which are significantly lower than theoretical expectations [30] and nearly invariant with respect to magnetic fields below the Earth's field. The numerical analysis based on the radical's Hamiltonian provides qualitative explanations of such features. The net enhancement factor reached 325 at maximum experimentally, but our analysis reveals that the local enhancement factor at the center of the rf coil is 575, which is unaffected by detection schemes. We conclude that DNP in the hyperfine-field-dominant region yields sufficiently enhanced NMR signals at magnetic fields above 1 μ T.

  1. Spin-dependent recombination and hyperfine interaction at deep defects

    NASA Astrophysics Data System (ADS)

    Ivchenko, E. L.; Bakaleinikov, L. A.; Kalevich, V. K.

    2015-05-01

    We present a theoretical study of optical electron-spin orientation and spin-dependent Shockley-Read-Hall recombination in the longitudinal magnetic field, taking into account the hyperfine coupling between the bound-electron spin and the nuclear spin of a deep paramagnetic center. The master rate equations for the coupled system are extended to describe the nuclear spin relaxation by using two distinct relaxation times, τn 1 and τn 2, respectively, for defect states with one and two (singlet) bound electrons. The general theory is developed for an arbitrary value of the nuclear spin I . The magnetic-field and excitation-power dependencies of the electron and nuclear spin polarizations are calculated for the value of I =1 /2 . In this particular case the nuclear effects can be taken into account by a simple replacement of the bound-electron spin relaxation time by an effective time dependent on free-electron and hole densities and free-electron spin polarization. The role of nuclear spin relaxation is visualized by isolines of the electron spin polarization on a two-dimensional graph with the axes log2(τn 1) and log2(τn 2) .

  2. Precision measurement of muonium hyperfine splitting at J-PARC

    NASA Astrophysics Data System (ADS)

    Kanda, Sohtaro; J-PARC MuHFS Collaboration

    2014-09-01

    Muonium is the bound state of a positive muon and an electron. Because neither muon nor electron has internal structure, muonium's ground state hyperfine splitting (MuHFS) can be the most precise probe for the test of the bound state QED and for the determination of the ratio of magnetic moments of muon and proton. At J-PARC, we plan to perform a precision measurement of the MuHFS via microwave spectroscopy of muonium. Muonium is formed in Kr gas target and state transition between energy levels is induced by microwave resonance. Spectroscopy of the muonium states can be performed by measurement of positron asymmetry from muonium decay. Precision of the most recent experimental result (LAMPF1999) was mostly statistically limited. Hence, improved statistics is essential for higher precision of the measurement. Our goal is to improve accuracy by an order of magnitude compared to the most recent experiment. In order to achieve the goal, we utilize J-PARC's highest-intensity pulsed muon beam (expected intensity is 1 ×108μ+ / s), highly segmented positron detector with SiPM (Silicon PhotoMultiplier), and an online/offline muon beam profile monitor. In this presentation, we discuss the experimental overview and development status of each components.

  3. Hyperfine anomalies of HCN in cold dark clouds

    SciTech Connect

    Walmsley, C.M.; Churchwell, E.; Nash, A.; Fitzpatrick, E.

    1982-07-15

    We report observations of the J = 1..-->..0 line of HCN measured toward six positions in nearby low-temperature dark clouds. The measured relative intensities of the hyperfine components of the J = 1..-->..0 line are anomalous in that the F = 0..-->..1 transition is stronger than would be expected if all three components (F = 2..-->..1, F = 1..-->..1, F = 0..-->..1) had equal excitation temperatures. Differences of approximately 20% in the populations per sublevel of J = 1 could account for the observations. The results are in contrast to the situation observed in warmer molecular clouds associated with H II regions where the F = 1..-->..1 line is anomalously weak. The apparent overpopulation of J = 1, F = 0 in dark clouds may be related to the phenomenon observed in the J = 1..-->..0 transitions of HCO/sup +/ and HNC in the same objects where /sup 13/C substituted version of these species is found to be stronger than the /sup 12/C species.

  4. Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory.

    PubMed

    Shiozaki, Toru; Yanai, Takeshi

    2016-09-13

    We present an accurate method for calculating hyperfine coupling constants (HFCCs) based on the complete active space second-order perturbation theory (CASPT2) with full internal contraction. The HFCCs are computed as a first-order property using the relaxed CASPT2 spin-density matrix that takes into account orbital and configurational relaxation due to dynamical electron correlation. The first-order unrelaxed spin-density matrix is calculated from one- and two-body spin-free counterparts that are readily available in the CASPT2 nuclear gradient program [M. K. MacLeod and T. Shiozaki, J. Chem. Phys. 142, 051103 (2015)], whereas the second-order part is computed directly using the newly extended automatic code generator. The relaxation contribution is then calculated from the so-called Z-vectors that are available in the CASPT2 nuclear gradient program. Numerical results are presented for the CN and AlO radicals, for which the CASPT2 values are comparable (or, even superior in some cases) to the ones computed by the coupled-cluster and density matrix renormalization group methods. The HFCCs for the hexaaqua complexes with V(II), Cr(III), and Mn(II) are also presented to demonstrate the accuracy and efficiency of our code. PMID:27479148

  5. New Precise Measurement of the Hyperfine Splitting of Positronium

    SciTech Connect

    Ishida, A.

    2015-09-15

    Positronium (Ps) is an ideal system for precision test of bound state quantum electrodynamics. The hyperfine splitting (HFS) of the ground state of Ps, which is one of the most precisely tested quantity, has a large discrepancy of 16 ppm (4.5 σ) between previous experiments and theoretical calculation up to O(α{sup 3}lnα{sup −1}) and part of O(α{sup 3}) corrections. A new experiment which reduces possible systematic uncertainties of Ps thermalization effect and nonuniformity of magnetic field was performed. It revealed that the Ps thermalization effect was as large as 10 ± 2 ppm. Treating the thermalization effect correctly, a new result of 203.3942 ± 0.0016(stat., 8.0 ppm) ± 0.0013(sys., 6.4 ppm) GHz was obtained. This result is consistent with theory within 1.1 σ, whereas it disfavors the previous experimental result by 2.6 σ. It shows that the Ps thermalization effect is crucial for precision measurement of HFS. Future prospects for improved precision are briefly discussed.

  6. SIMPRE1.2: Considering the hyperfine and quadrupolar couplings and the nuclear spin bath decoherence.

    PubMed

    Cardona-Serra, Salvador; Escalera-Moreno, Luis; Baldoví, José J; Gaita-Ariño, Alejandro; Clemente-Juan, Juan M; Coronado, Eugenio

    2016-05-15

    SIMPRE is a fortran77 code which uses an effective electrostatic model of point charges to predict the magnetic behavior of rare-earth-based mononuclear complexes. In this article, we present SIMPRE1.2, which now takes into account two further phenomena. First, SIMPRE now considers the hyperfine and quadrupolar interactions within the rare-earth ion, resulting in a more complete and realistic set of energy levels and wave functions. Second, and to widen SIMPRE's predictive capabilities regarding potential molecular spin qubits, it now includes a routine that calculates an upper-bound estimate of the decoherence time considering only the dipolar coupling between the electron spin and the surrounding nuclear spin bath. Additionally, SIMPRE now allows the user to introduce the crystal field parameters manually. Thus, we are able to demonstrate the new features using as examples (i) a Gd-based mononuclear complex known for its properties both as a single ion magnet and as a coherent qubit and (ii) an Er-based mononuclear complex. © 2016 Wiley Periodicals, Inc. PMID:26833799

  7. Hyperfine structure in the X8, A[19.1]9 and B[21.68]8 states of HoF and X8 and A[15.6]9 state of HoCl

    NASA Astrophysics Data System (ADS)

    Dick, M. J.; Linton, C.; Adam, A. G.

    2015-02-01

    High resolution spectra of holmium monofluoride, HoF and holmium monochloride, HoCl, prepared in a laser ablation source, have been obtained using laser induced fluorescence. Spectra of the A[19.1]9-X8 0-0 and 1-0 and B[21.68]8-X8 0-0 bands of HoF and the A[15.6]9-X8 0-0 band of HoCl all show resolved hyperfine structure. Analysis of the spectra yielded magnetic hyperfine parameters, h = 0.2240(5), 0.2210(6), 0.2177(6) and 0.2488(5) cm-1 for the X (v = 0), A (v = 0 and 1) and B (v = 0) states of HoF and 0.2355(32) and 0.2448(29) cm-1 for the X (v = 0) and A (v = 0) states of HoCl, respectively. The following quadrupole coupling constants were obtained for the above six states; eQq0(HoF) = -0.0874(67), -0.0586(44), -0.0579(56), -0.0840(64) cm-1 and eQq0(HoCl) = -0.082(11), -0.060(11) cm-1. Comparison with previously determined values for HoO and HoS show that the ground state magnetic hyperfine structure in HoF and HoCl is entirely due to the Ho 4f electron and is consistent with the ground state, X8, configuration of Ho+{4f10(5I8)6s2}X- (X = F, Cl). Calculations of the ground state magnetic, h(X8), and quadrupole, eQq0(X8) hyperfine parameters from atomic hyperfine parameters are found to be consistent with the observed values for both molecules.

  8. Anomalous Hyperfine Structure of NSF3 in the Degenerate Vibrational State v5=1: Lifting of the Parity Degeneracy by the Fluorine Spin-Rotation Interaction

    NASA Astrophysics Data System (ADS)

    Harder, H.; Macholl, S.; Maeder, H.; Fusina, L.; Ozier, I.

    2010-06-01

    For the principal isotopomer 14N32S19F3 of thiazyl trifluoride in the degenerate fundamental state (v5=1), the hyperfine structure has been investigated in the Q-branch spectrum between 8 and 26.5 GHz using microwave Fourier transform waveguide spectrometers with a resolution limit of ≈ 30 kHz. In addition to l% -type doubling spectra and l-type resonance transitions with (Δ k =% Δ l=± 2), perturbation-allowed spectra were measured with Δ % (k-l) =± 3, ± 6. The range in J was from 13 to 61; for the lower states, kl=-3, -2, -1, 0, +1. For all the transitions, the hyperfine patterns observed are predicted to be doublets when only the nitrogen quadrupole Hamiltonian HQN is taken into account. Doublets were indeed measured for transitions with Γ RV=% A1rightarrow A2, where Γ RV is the rovibrational symmetry. However, when Γ RV=Erightarrow E, triplets and quartets were observed in addition to doublets. These anomalous hyperfine patterns are shown to be due to the (Δ k=± 1) and (Δ k=% ± 2) matrix elements of the fluorine spin-rotation Hamiltonian H% NF characterized by the fluorine spin-rotation constants % c(1)=(cxz+czxast ) and c(2)=(cxx-cyy), respectively. These terms in HNF lift the parity degeneracy for Γ RV=E. The rovibrational Hamiltonian HRV was adopted from an earlier partner study. A good fit to the hyperfine data was obtained with a standard deviation of 3.1 kHz. In the fitting process, 12 rovibrational parameters were varied, while the remaining constants in HRV were left at the values of Ref. (1). In addition, 6 hyperfine parameters were determined: four in HQN, and two in HNF. It was found that \\vert c(1)\\vert =7.48(24) kHz and \\vert c(2)\\vert =2.423(22) kHz. This determination of \\vert c(1)\\vert is the first to be reported based on frequency measurements. The key to the observation of the parity doubling lies in the severe mixing into the eigenvectors of basis vectors with several different values of kl as a result of the clustering1

  9. Magnetic hyperfine interactions on Cd sites of the rare-earth cadmium compounds R Cd (R =Ce , Pr, Nd, Sm, Gd, Tb, Dy, Ho, and Er)

    NASA Astrophysics Data System (ADS)

    Cavalcante, F. H. M.; Leite Neto, O. F. L. S.; Saitovitch, H.; Cavalcante, J. T. P. D.; Carbonari, A. W.; Saxena, R. N.; Bosch-Santos, B.; Pereira, L. F. D.; Mestnik-Filho, J.; Forker, M.

    2016-08-01

    This paper reports the investigation of the magnetic hyperfine field Bh f in a series of rare-earth (R ) cadmium intermetallic compounds R Cd and GdCd2 measured by perturbed angular correlation (PAC) spectroscopy using 111In/111Cd as probe nuclei at Cd sites as well as first-principles calculations of Bh f at Cd sites in the studied compounds. Vapor-solid state reaction of R metals with Cd vapor and the 111In radioisotope was found to be an appropriate route of doping rare-earth cadmium compounds with the PAC probe 111In/111Cd. The observation that the hyperfine parameters depend on details of the sample preparation provides information on the phase preference of diffusing 111In in the rare-earth cadmium phase system. The 111Cd hyperfine field has been determined in the compounds R Cd for the R constituents Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, and Er, in several cases as a function of temperature. For most R constituents, the temperature dependence Bh f(T ) of 111Cd:R Cd is consistent with ferromagnetic order of the compound. DyCd, however, presents a remarkable anomaly: a finite magnetic hyperfine field is observed only in the temperature interval 35 K ≤ T ≤ 80 K which indicates a transition from ferromagnetic order to a spin arrangement where all 4 f -induced contributions to the magnetic hyperfine field at the Cd site cancel. First-principles calculation results for DyCd show that the (π , π , 0) antiferromagnetic configuration is energetically more favorable than the ferromagnetic. The approach used in the calculations to simulate the R Cd system successfully reproduces the experimental values of Bh f at Cd sites and shows that the main contribution to Bh f comes from the valence electron polarization. The de Gennes plot of the hyperfine field Bh f of 111Cd:R Cd vs the 4 f -spin projection (g -1 )J reflects a decrease of the strength of indirect 4 f -4 f exchange across the R series. Possible mechanisms are discussed and the experimental results indicate that

  10. Double-Resonance Measurements of Isotope Shifts and Hyperfine Structure in Gd I with Hyperfine-State Selection in an Intermediate Level

    SciTech Connect

    Nortershauser, Wilfried; Bushaw, Bruce A.; Blaum, K.

    2000-06-01

    Isotope shifts and hyperfine structure have been measured in the 4f7 5d6s2 9D6 -- X9 D6 (;38 024. 9 cm-1) transition in atomic gadolinium using high- resolution resonance ionization mass spectroscopy. Excitation was performed as a resonance-enhanced two-photon transition with the 4f7 5d6s6p 9F7 state as an intermediate level. Selective population of hyperfine states in the first excitation step allowed assignment of all transitions in the complex hyperfine spectrum of the odd isotopes 155,157Gd and evaluation of the magnetic dipole and electric quadrupole hyperfine structure constants for the X 9D6 state. Measured values for the isotope shifts of all stable Gd isotopes have been used to derive specific mass shift and field shift factors. The obtained spectroscopic information leads to the conclusion that the X 9D6 state is a 4f75d6s8s configuration.

  11. Hyperfine Magnetic Field Measurements in the Heusler Alloys COBALT(2)-TITANIUM-Z, COBALT(2)-MAGNESIUM-Z (z = Silicon, Germanium, and Tin) and COBALT(2)-MAGNESIUM- Gallium Using the Moessbauer Effect (me) and the Time Differential Perturbed Angular Correlation (tdpac) Techniques

    NASA Astrophysics Data System (ADS)

    Lahamer, Amer Said

    1990-01-01

    Measurements of the hyperfine magnetic field in a series of Heusler alloys were performed. The probes were in (^{119}Sn) and cadmium (^{111}Cd). These measurements were performed at the University of Cincinnati in Cincinnati, Ohio. Two techniques were used. The first technique was the Mossbauer effect, which was used to measure the hyperfine magnetic field on ^{119 }Sn in Co_2TiZ (Z = Si, Ge, and Sn), and the second technique was the Time Differential Perturbed Angular Correlation which was used to measure the hyperfine magnetic field on ^ {111}Cd in the Co_2MnZ (Z = Si, Ge, Sn, and Ga). The probes are expected to go to the Z sites of the alloys. The hyperfine magnetic field measurements on ^{119}Sn in Co _2TiZ (Z = Si, Ge, and Sn) alloys were done at room, dry ice and liquid nitrogen temperatures by using the Mossbauer effect technique. The data were fitted by using a least squares fit from which three parameters were extracted. These parameters are the isomer shift, the quadrupole splitting and the hyperfine magnetic field. Temperature variation measurements of the hyperfine magnetic field were performed on ^{111 }Cd in Co_2MnZ (Z = Si, Ge, Sn, and Ga) alloys. The data were fitted again by using a least squares fit from which the Larmor frequency which is related to the hyperfine magnetic field was extracted. Also the Fourier Transforms were taken of the data, on the one hand to confirm the results of the least squares fit and on the other hand to look for more frequencies. Results of the Fourier Transforms show that some of the probe, ^{111}In, did go to the Co site in the Co_2MnZ (Z = Ga, Si, and Ge) alloys. The hmf on ^{111 }Cd in the Co site of these alloys is found to be 68 kOe which is consistent with the value found in the literature. Two theoretical models were examined for the trends of hyperfine magnetic field on ^{119 }Sn and ^{111}Cd in Co_2MnZ (Z = Si, Ge, Sn, and Ga) alloys. These are the Campbell and Blandin model and the Stearns' overlap model

  12. Semi-empirical predictions of even atomic energy levels and their hyperfine structure for the scandium atom

    SciTech Connect

    Dembczynski, J. . E-mail: Jerzy.Dembczynski@put.poznan.pl; Elantkowska, M.; Ruczkowski, J.; Stefanska, D.

    2007-01-15

    We report fine and hyperfine structure analysis of the system of even configurations of the Sc atom in a large multi-configuration basis. The complete energy scheme in the energy region up to about 50,000 cm{sup -1} has been established with the predicted values of the hyperfine cture constants A. The effects of the configuration interaction in the fine and hyperfine structure are discussed.

  13. Hyperfine structures of the nd /sup 1/D(n = 3 - 8) states of /sup 3/He I

    SciTech Connect

    Brooks, R.L.; Streif, V.F.; Berry, H.G.

    1981-01-01

    We have used the beam-foil quantum beat method to measure the hyperfine structure separations F = 3/2 - 5/2 of the 1snd /sup 1/D states (n = 3 - 8) of /sup 3/He I. We observed the single frequency modulated decay curves of the 1s2p /sup 1/P - 1snd /sup 1/D transitions for times after excitation up to 50 ns, corresponding to 4 to 5 modulation periods. The frequencies obtained (with a precision of 2 to 5%) are compared with other experiments and theory. The frequencies are determined mainly by the singlet-triplet energy separations and mixing factors for the He I D-states. The results agree with the same parameters obtained from other recent level-crossing measurements in strong magnetic field mixing of the singlet-triplet states.

  14. Hyperfine-induced electric dipole contributions to the electric octupole and magnetic quadrupole atomic clock transitions

    NASA Astrophysics Data System (ADS)

    Dzuba, V. A.; Flambaum, V. V.

    2016-05-01

    Hyperfine-induced electric dipole contributions may significantly increase probabilities of otherwise very weak electric octupole and magnetic quadrupole atomic clock transitions (e.g., transitions between s and f electron orbitals). These transitions can be used for exceptionally accurate atomic clocks, quantum information processing, and the search for dark matter. They are very sensitive to new physics beyond the standard model, such as temporal variation of the fine-structure constant, the Lorentz invariance, and Einstein equivalence principle violation. We formulate conditions under which the hyperfine-induced electric dipole contribution dominates and perform calculations of the hyperfine structure and E3, M2 and the hyperfine-induced E1 transition rates for a large number of atoms and ions of experimental interest. Due to the hyperfine quenching the electric octupole clock transition in +173Yb is 2 orders of magnitude stronger than that in currently used +171Yb. Some enhancement is found in 13+143Nd, 14+149Pm, 14+147Sm, and 15+147Sm ions.

  15. Hyperfine structure of the hydroxyl free radical (OH) in electric and magnetic fields

    NASA Astrophysics Data System (ADS)

    Maeda, Kenji; Wall, Michael L.; Carr, Lincoln D.

    2015-05-01

    We investigate single-particle energy spectra of the hydroxyl free radical (OH) in the lowest electronic and rovibrational level under combined static electric and magnetic fields, as an example of heteronuclear polar diatomic molecules. In addition to the fine-structure interactions, the hyperfine interactions and centrifugal distortion effects are taken into account to yield the zero-field spectrum of the lowest 2Π3 / 2 manifold to an accuracy of less than 2kHz. We also examine level crossings and repulsions in the hyperfine structure induced by applied electric and magnetic fields. Compared to previous work, we found more than 10 percent reduction of the magnetic fields at level repulsions in the Zeeman spectrum subjected to a perpendicular electric field. In addition, we find new level repulsions, which we call Stark-induced hyperfine level repulsions, that require both an electric field and hyperfine structure. It is important to take into account hyperfine structure when we investigate physics of OH molecules at micro-Kelvin temperatures and below. This research was supported in part by AFOSR Grant No.FA9550-11-1-0224 and by the NSF under Grants PHY-1207881 and NSF PHY-1125915. We appreciate the Aspen Center for Physics, supported in part by the NSF Grant No.1066293, for hospitality.

  16. Long Hyperfine Coherence Time of Ultracold Fermionic 23 Na40 K Molecules

    NASA Astrophysics Data System (ADS)

    Park, Jee Woo; Yan, Zoe; Loh, Huanqian; Will, Sebastian; Zwierlein, Martin

    2016-05-01

    Ultracold molecules created and trapped at sub uK temperatures allow the full control of the molecule's external and internal degrees of freedom down to a single hyperfine state. In particular, an ensemble of molecules all initialized in a single rotational and hyperfine state can be prepared and be coherently addressed using microwave fields. In this talk, we report on the observation of long coherence time between two hyperfine states of fermionic 23 Na40 K molecules in the ro-vibronic ground state (v = 0 , J = 0). A direct two-photon microwave transition via the J = 1 state is used to prepare a superposition of two lowest hyperfine states of J = 0 , and we perform Ramsey spectroscopy as a direct probe of phase coherence between these states. The fermionic nature of the molecules and the lack of electronic angular momentum in the ro-vibronic ground state heavily suppress the decoherence from collisions and external fields, respectively, and we observe long coherence times upto 0.5 sec for this hyperfine superposition state. The observed long coherence time is a crucial step for applications of trapped dipolar molecules in quantum information processing schemes.

  17. Determination of the hyperfine coupling with the remote nitrogen in the VO 2+—(imidazole) 4 complex by ESEEM spectroscopy

    NASA Astrophysics Data System (ADS)

    Dikanov, Sergei A.; Burgard, Christian; Hüttermann, Jürgen

    1993-09-01

    Electron spin echo envelope modulation experiments are presented from 15N-substituted VO 2+—(imidazole) 4 complexes which demonstrate the interaction of the paramagnetic ion with the remote, weakly coupled ring nitrogen. The hyperfine parameters derived show that the interaction is about twenty times smaller than with the directly coordinated nitrogen of imidazole, a ratio comparable to that derived from known values for Cu 2+—(imidazole) 4. These findings question results reported from previous ENDOR work on VO 2+—(imidazole) 4.

  18. Level density inputs in nuclear reaction codes and the role of the spin cutoff parameter

    DOE PAGESBeta

    Voinov, A. V.; Grimes, S. M.; Brune, C. R.; Burger, A.; Gorgen, A.; Guttormsen, M.; Larsen, A. C.; Massey, T. N.; Siem, S.

    2014-09-03

    Here, the proton spectrum from the 57Fe(α,p) reaction has been measured and analyzed with the Hauser-Feshbach model of nuclear reactions. Different input level density models have been tested. It was found that the best description is achieved with either Fermi-gas or constant temperature model functions obtained by fitting them to neutron resonance spacing and to discrete levels and using the spin cutoff parameter with much weaker excitation energy dependence than it is predicted by the Fermi-gas model.

  19. Level Density Inputs in Nuclear Reaction Codes and the Role of the Spin Cutoff Parameter

    NASA Astrophysics Data System (ADS)

    Voinov, A. V.; Grimes, S. M.; Brune, C. R.; Bürger, A.; Görgen, A.; Guttormsen, M.; Larsen, A. C.; Massey, T. N.; Siem, S.

    2014-05-01

    The proton spectrum from the 57Fe(α, p) reaction has been measured and analyzed with the Hauser-Feshbach model of nuclear reactions. Different input level density models have been tested. It was found that the best description is achieved with either Fermi-gas or constant temperature model functions obtained by fitting them to neutron resonance spacings and to discrete levels and using the spin cutoff parameter with much a weaker excitation energy dependence than predicted by the Fermi-gas model.

  20. Effect of vanadium neighbors on the hyperfine properties of iron vanadium alloys

    NASA Astrophysics Data System (ADS)

    Elzain, M.; Yousif, A.; Gismelseed, A.; Al Rawas, A.; Widatallah, H.; Bouziane, K.; Al-Omari, I.

    2008-06-01

    The electronic and magnetic structures of Fe V alloys are calculated using the discrete-variational and full-potential linearized-augmented-plane wave methods. The derived hyperfine properties at Fe sites are studied against the number of Fe atoms in the neighbouring shells. As expected the magnetic hyperfine field depends strongly on the number of Fe atoms in the first and second shells of neighbours while its dependence on the variation of atoms in the third shell is weak. The calculated distribution of the magnetic hyperfine fields at the Fe sites, are compared to the experimental data of Krause et al. (Phys Rev B 61:6196 6204, 2000). The contact charge densities and the magnetic moments are also calculated. It was found that the contact charge density increases with increasing V contents and this leads to negative isomer shift on addition of V.

  1. Buffer-gas-induced shift and broadening of hyperfine resonances in alkali-metal vapors

    NASA Astrophysics Data System (ADS)

    Oreto, P. J.; Jau, Y.-Y.; Post, A. B.; Kuzma, N. N.; Happer, W.

    2004-04-01

    We review the shift and broadening of hyperfine resonance lines of alkali-metal atoms in buffer gases. We present a simple theory both for the shift and the broadening induced by He gas. The theory is parametrized by the scattering length of slow electrons on He atoms and by the measured hyperfine intervals and binding energies of the S states of alkali-metal atoms. The calculated shifts and their temperature dependence are in good agreement with the published experimental data. The calculated broadening is 1.6 times smaller than the recent measurements, and more than 20 times smaller than the earlier measurements. We attribute much of the linewidth in the earlier experiments to possible small temperature gradients and the resulting inhomogeneous line broadening from the temperature dependence of hyperfine frequency shift at constant buffer-gas pressure.

  2. Hyperfine-structure studies of Nb ii: Experimental and relativistic configuration-interaction results

    NASA Astrophysics Data System (ADS)

    Young, L.; Hasegawa, S.; Kurtz, C.; Datta, Debasis; Beck, Donald R.

    1995-05-01

    We report an experimental and theoretical study of the hyperfine structure (hfs) in various metastable states in 93Nb ii. Hyperfine structures of five levels in Nb ii have been measured using a combination of the laser-rf double resonance and laser-induced fluorescence methods in a collinear laser-ion-beam geometry. Theoretically, for J=2, a multireference calculation of energies and hfs based on a relativistic configuration-interaction methodology of the lowest ten levels in the (4d+5s)4 manifold is reported. The average energy error is 450 cm-1. Many of the hyperfine constants show large changes from the Dirac-Fock values and the magnetic dipole constant has a 4% accuracy for the one J=2 level measured. We have also identified all the core-valence and core-core effects that dominate the energy differences and hfs.

  3. Absolute frequency measurements and hyperfine structures of the molecular iodine transitions at 578 nm

    NASA Astrophysics Data System (ADS)

    Kobayashi, Takumi; Akamatsu, Daisuke; Hosaka, Kazumoto; Inaba, Hajime; Okubo, Sho; Tanabe, Takehiko; Yasuda, Masami; Onae, Atsushi; Hong, Feng-Lei

    2016-04-01

    We report absolute frequency measurements of 81 hyperfine components of the rovibrational transitions of molecular iodine at 578 nm using the second harmonic generation of an 1156-nm external-cavity diode laser and a fiber-based optical frequency comb. The relative uncertainties of the measured absolute frequencies are typically $1.4\\times10^{-11}$. Accurate hyperfine constants of four rovibrational transitions are obtained by fitting the measured hyperfine splittings to a four-term effective Hamiltonian including the electric quadrupole, spin-rotation, tensor spin-spin, and scalar spin-spin interactions. The observed transitions can be good frequency references at 578 nm, and are especially useful for research using atomic ytterbium since the transitions are close to the $^{1}S_{0}-^{3}P_{0}$ clock transition of ytterbium.

  4. Observation of hyperfine interaction in photoassociation spectra of ultracold RbYb

    NASA Astrophysics Data System (ADS)

    Bruni, C.; Görlitz, A.

    2016-08-01

    We report on the creation of ultracold heteronuclear and electronically excited Rb*Yb molecules in a hybrid conservative trap by photoassociation of ultracold 87Rb and 176Yb. The molecules are formed below the Rb5 p 1(1/2 2P)+Yb6 s 2(S10) dissociation limit and the resonances are detected using trap-loss spectroscopy. By addressing vibrational levels with binding energies down to EB=-h ×2.2 THz , we study the change in hyperfine coupling of the diatomic molecule as a function of internuclear separation. We observe a decreasing hyperfine splitting for more tightly bound excited molecular states where the hyperfine splitting is reduced by more than 30 % compared to the atomic value for 87Rb.

  5. Calculation of radiative corrections to hyperfine splittings in the neutral alkali metals

    SciTech Connect

    Sapirstein, J.; Cheng, K.T.

    2003-02-01

    The radiative correction to hyperfine splitting in hydrogen is dominated by the Schwinger term, {alpha}/2{pi} E{sub F}, where E{sub F} is the lowest-order hyperfine splitting. Binding corrections to this term, which enter as powers and logarithms of Z{alpha}, can be expected to be increasingly important in atoms with higher nuclear charge Z. Methods that include all orders of Z{alpha}, developed first to study highly charged ions, are adapted to the study of the neutral alkali metals, lithium through francium. It is shown that the use of the Schwinger term alone to account for radiative corrections to hyperfine splittings becomes qualitatively incorrect for the heavier alkali metals.0.

  6. Direct observation of the hyperfine transition of ground-state positronium.

    PubMed

    Yamazaki, T; Miyazaki, A; Suehara, T; Namba, T; Asai, S; Kobayashi, T; Saito, H; Ogawa, I; Idehara, T; Sabchevski, S

    2012-06-22

    We report the first direct measurement of the hyperfine transition of the ground state positronium. The hyperfine structure between ortho-positronium and para-positronium is about 203 GHz. We develop a new optical system to accumulate about 10 kW power using a gyrotron, a mode converter, and a Fabry-Pérot cavity. The hyperfine transition has been observed with a significance of 5.4 standard deviations. The transition probability is measured to be A = 3.1(-1.2)(+1.6) × 10(-8) s(-1) for the first time, which is in good agreement with the theoretical value of 3.37 × 10(-8) s(-1). PMID:23004598

  7. Experimental verification of isotope shift and hyperfine structure of some even parity levels of neutral Eu

    NASA Astrophysics Data System (ADS)

    Furmann, B.; Stefanska, D.

    2014-09-01

    The results of measurements of the hyperfine structure of 31 classified and four unclassified spectral lines in the europium atom, obtained by using the laser induced fluorescence method, are presented. On the basis of experimental results, the values of the hyperfine structure constants and the isotope shifts for seven hitherto unmeasured levels belonging to even configurations (among them for three entirely new levels with unknown energies) were determined and the respective values known from literature for another 19 levels were verified. Since the motivation for undertaking investigations within this work was an inconsistency in the semi-empirical description of the hyperfine structure and the isotope shifts for some even levels in the europium atom, a detailed discussion of this problem is presented.

  8. Absence of the hyperfine magnetic field at the Ru site in ferromagnetic rare-earth intermetallics

    SciTech Connect

    Coffey, D.; DeMarco, M.; Ho, P. C.; Maple, M. B.; Sayles, T.; Lynn, J. W.; Huang, Q.; Toorongian, S.; Haka, M.

    2010-05-01

    The Moessbauer effect (ME) is frequently used to investigate magnetically ordered systems. One usually assumes that the magnetic order induces a hyperfine magnetic field, B{sub hyperfine}, at the ME active site. This is the case in the ruthenates, where the temperature dependence of B{sub hyperfine} at {sup 99}Ru sites tracks the temperature dependence of the ferromagnetic or antiferromagnetic order. However this does not happen in the rare-earth intermetallics, GdRu{sub 2} and HoRu{sub 2}. Specific heat, magnetization, magnetic susceptibility, Moessbauer effect, and neutron diffraction have been used to study the nature of the magnetic order in these materials. Both materials are found to order ferromagnetically at 83.1 and 15.3 K, respectively. Despite the ferromagnetic order of the rare-earth moments in both systems, there is no evidence of a correspondingly large B{sub hyperfine} in the Moessbauer spectrum at the Ru site. Instead the measured spectra consist of a narrow peak at all temperatures which points to the absence of magnetic order. To understand the surprising absence of a transferred hyperfine magnetic field, we carried out ab initio calculations which show that spin polarization is present only on the rare-earth site. The electron spin at the Ru sites is effectively unpolarized and, as a result, B{sub hyperfine} is very small at those sites. This occurs because the 4d Ru electrons form broad conduction bands rather than localized moments. These 4d conduction bands are polarized in the region of the Fermi energy and mediate the interaction between the localized rare-earth moments.

  9. Hyperfine structure constants for singly ionized manganese (Mn II) using Fourier transform spectroscopy

    NASA Astrophysics Data System (ADS)

    Townley-Smith, Keeley; Nave, Gillian; Pickering, Juliet C.; Blackwell-Whitehead, Richard J.

    2016-09-01

    We expand on the comprehensive study of hyperfine structure (HFS) in Mn II conducted by Holt et al. (1999) by verifying hyperfine magnetic dipole constants (A) for 20 levels previously measured by Holt et al. (1999) and deriving A constants for 47 previously unstudied levels. The HFS patterns were measured in archival spectra from Fourier transform (FT) spectrometers at Imperial College London and the National Institute of Standards and Technology. Analysis of the FT spectra was carried out in XGREMLIN. Our A constant for the ground level has a lower uncertainty by a factor of 6 than that of Blackwell-Whitehead et al.

  10. Hyperfine structure of the ground state in muonic-lithium ions

    NASA Astrophysics Data System (ADS)

    Martynenko, A. P.; Ulybin, A. A.

    2016-03-01

    Small intervals of the hyperfine structure of the ground state in the muonic-lithium ions ( μe 3 6,7 Li)+ were calculated by perturbation theory in the fine-structure constant and in the electronto- muon mass ratio. Vacuum-polarization, recoil, and nuclear-structure effects and electron vertex corrections were taken into account. The values obtained for the small hyperfine-splitting intervals can be used in a comparison with future experimental data and in tests of quantum electrodynamics.

  11. Quantum versus classical hyperfine-induced dynamics in a quantum dota)

    NASA Astrophysics Data System (ADS)

    Coish, W. A.; Loss, Daniel; Yuzbashyan, E. A.; Altshuler, B. L.

    2007-04-01

    In this article we analyze spin dynamics for electrons confined to semiconductor quantum dots due to the contact hyperfine interaction. We compare mean-field (classical) evolution of an electron spin in the presence of a nuclear field with the exact quantum evolution for the special case of uniform hyperfine coupling constants. We find that (in this special case) the zero-magnetic-field dynamics due to the mean-field approximation and quantum evolution are similar. However, in a finite magnetic field, the quantum and classical solutions agree only up to a certain time scale t <τc, after which they differ markedly.

  12. Effects of Hyperfine Mixing of Rydberg-ground molecular potentials in Rb

    NASA Astrophysics Data System (ADS)

    Maclennan, Jamie; Ramos, Andira; Thaicharoen, Nithiwadee; Raithel, Georg

    2016-05-01

    Rydberg molecules formed by the scattering between a ground-state atom and a Rydberg electron can offer new insight into the nature of atomic interactions and molecular structure. Shallow bound states that arise from hyperfine-induced mixing of singlet and triplet channels have recently been predicted and observed for P-states in Cs and S-states in 87 Rb. Here we present progress toward characterizing Rb (nD + 5 S1/2) molecules, including a comparison of the hyperfine-mixing effects between the two isotopes (85 Rb and 87 Rb).

  13. Hyperfine field of einsteinium in iron and nuclear magnetic moment of {sup 254}Es

    SciTech Connect

    Severijns, N.; Kraev, I. S.; Phalet, T.; Tandecki, M.; Traykov, E.; Gorp, S. Van; Wauters, F.; Belyaev, A. A.; Lukhanin, A. A.; Noga, V. I.; Erzinkyan, A. L.; Parfenova, V. P.; Eversheim, P.-D.; Herzog, P.; Tramm, C.; Filimonov, V. T.; Toporov, Yu. G.; Zotov, E.; Golovko, V. V.; Gurevich, G. M.

    2009-06-15

    The angular distributions of {gamma} rays and {alpha} particles from oriented {sup 250}Bk, {sup 253,254}Es, and {sup 255}Fm nuclei were investigated to extract hyperfine interaction information for these actinide impurities in an iron host lattice. The hyperfine field of einsteinium in iron was found to be |B{sub hf}(EsFe{sub lowbar|})=396(32) T. With this value the magnetic moment of {sup 254}Es was then determined as |{mu}|=4.35(41) {mu}{sub N}.

  14. Suppression of ultracold ground-state hyperfine-changing collisions with laser light

    SciTech Connect

    Sanchez-Villicana, V.; Gensemer, S.D.; Tan, K.Y.N.; Kumarakrishnan, A.; Dinneen, T.P.; Sueptitz, W.; Gould, P.L.

    1995-06-05

    Using laser light tuned to a repulsive molecular potential, we have been able to suppress inelastic ground-state hyperfine-changing collisions between ultracold {sup 87}Rb atoms. Adiabatic excitation to the repulsive curve alters the atomic trajectories and prevents the atoms from approaching close enough for the hyperfine change to occur. Experimental results show suppressions up to {similar_to}50% and are in reasonable agreement with a simple Landau-Zener model. Our ability to control collisional trap loss processes may have important implications for the achievement of high densities in laser cooled samples.

  15. DFT calculations of EPR parameters of transition metal complexes: Implications for catalysis

    SciTech Connect

    Saladino, Alexander C.; Larsen, Sarah C.

    2005-07-15

    Transition metal and ligand hyperfine coupling constants for paramagnetic vanadium and copper model complexes have been calculated using DFT methods that are available in commercial software packages. Variations in EPR parameters with ligand identity and ligand orientation are two of the trends that have been investigated with DFT calculations. For example, the systematic variation of the vanadium hyperfine coupling constant with orientation for an imidazole ligand in a VO2+ complex has been observed experimentally and has also been reproduced by DFT calculations. Similarly, changes in the vanadium hyperfine coupling constant with ligand binding have been calculated using model complexes and DFT methods. DFT methods were also used to calculate ligand hyperfine coupling constants in transition metal systems. The variation of the proton hyperfine coupling constant with water ligand orientation was investigated for [VO(H2O)5]2+ and the results were used to interpret high resolution EPR data of VO2+-exchanged zeolites. Nitrogen hyperfine and quadrupole coupling constants for VO2+ model complexes were calculated and compared with experimental data. The computational results were used to enhance the interpretation of the EPR data for vanadium-exchanged zeolites which are promising catalytic materials. The implications of the DFT calculations of EPR parameters with respect to catalysis will be discussed

  16. Theoretical and electron paramagnetic resonance studies of hyperfine interaction in nitrogen doped 4H and 6H SiC

    SciTech Connect

    Szász, K.; Gali, A.

    2014-02-21

    Motivated by recent experimental findings on the hyperfine signal of nitrogen donor (N{sub C}) in 4 H and 6 H SiC, we calculate the hyperfine tensors within the framework of density functional theory. We find that there is negligible hyperfine coupling with {sup 29}Si isotopes when N{sub C} resides at h site both in 4 H and 6 H SiC. We observe measurable hyperfine coupling to a single {sup 29}Si at k site in 4 H SiC and k{sub 1} site in 6 H SiC. Our calculations unravel that such {sup 29}Si hyperfine coupling does not occur at k{sub 2} site in 6 H SiC. Our findings are well corroborated by our new electron paramagnetic resonance studies in nitrogen doped 6 H SiC.

  17. Electronic structure and hyperfine fields in non-stoichiometric magnetite above the Verwey transition

    NASA Astrophysics Data System (ADS)

    Chlan, Vojtěch; Novák, Pavel; Štěpánková, Helena; Řezníček, Richard; Kouřil, Karel; Kozłowski, Andrzej

    2010-05-01

    The NMR spectra of 57Fe nuclei were measured below and above the Verwey transition temperature TV in single crystal samples of Fe 3(1-δ)O 4 (0⩽ δ⩽0.009). The measured crystals were grown from the melt using the cold crucible technique. In a cubic phase above TV the satellite structure induced by vacancies in the octahedral sublattice is clearly resolved. The satellite lines originate from those iron nuclei in the tetrahedral sublattice that are nearest to the vacancy. Temperature dependence of satellite lines indicates that the presence of vacancy leads to a redistribution of the electrons in octahedral sublattice and the appearance of iron ions possessing appreciable orbital momentum.

  18. Symmetry-suppressed two-photon transitions induced by hyperfine interactions and magnetic fields

    SciTech Connect

    Kozlov, M. G.; English, D.; Budker, D.

    2009-10-15

    Two-photon transitions between atomic states of total electronic angular-momentum J{sub a}=0 and J{sub b}=1 are forbidden when the photons are of the same energy. This selection rule is analogous to the Landau-Yang theorem in particle physics that forbids decays of vector particle into two photons. It arises because it is impossible to construct a total angular-momentum J{sub 2{gamma}}=1 quantum-mechanical state of two photons that is permutation symmetric, as required by Bose-Einstein statistics. In atoms with nonzero nuclear spin, the selection rule can be violated due to hyperfine interactions. Two distinct mechanisms responsible for the hyperfine-induced two-photon transitions are identified, and the hyperfine structure of the induced transitions is evaluated. The selection rule is also relaxed, even for zero-nuclear-spin atoms, by application of an external magnetic field. Once again, there are two similar mechanisms at play: Zeeman splitting of the intermediate-state sublevels, and off-diagonal mixing of states with different total electronic angular momentum in the final state. The present theoretical treatment is relevant to the ongoing experimental search for a possible Bose-Einstein-statistics violation using two-photon transitions in barium, where the hyperfine-induced transitions have been recently observed, and the magnetic-field-induced transitions are being considered both as a possible systematic effect, and as a way to calibrate the measurement.

  19. Narrow 87Rb and 133Cs hyperfine transitions in evacuated wall-coated cells

    NASA Technical Reports Server (NTRS)

    Robinson, H. G.; Johnson, C. E.

    1983-01-01

    An extension of work on wall-coated cells was made to include observation by a triple resonance technique of the 0-0 hyperfine transitions in 87Rb and 133Cs. Conventional RF excited lamps were used. Interest in such cells is for possible application in atomic clocks. The Rb cell would appear to remain especially promising in this respect.

  20. Hyperfine interaction mediated electric-dipole spin resonance: The role of the frequency modulation

    NASA Astrophysics Data System (ADS)

    Li, Rui

    The electron spin in semiconductor quantum dot can be coherently controlled by an external electric field, an effect called electric-dipole spin resonance (EDSR). There are several mechanisms underlie the EDSR, among which there is a hyperfine mechanism, where the spin-electric coupling is mediated by the electron-nucleus hyperfine interaction. Here, we investigate the influence of the frequency modulation (FM) to the driving electric field on the spin-flip efficiency. Our results reveal that FM plays an important role in the hyperfine mechanism. Without FM, the electric field almost cannot flip the electron spin, the spin-flip probability is only about 20%. While under the FM, the spin-flip probability can be improved approximately to 70%. Especially, we find there is a lower bound on the modulation amplitude, which is related to the width of the hyperfine field fluctuation of the nuclear spins. This work is supported by National Natural Science Foundation of China Grant No. 11404020 and Postdoctoral Science Foundation of China Grant No. 2014M560039.

  1. Investigations of hyperfine and isotope structures in optical spectra of crystals with rare-earth ions

    NASA Astrophysics Data System (ADS)

    Popova, M. N.

    2015-10-01

    This is a review of works on hyperfine and isotope structures in the spectra of rare-earth ions in crystals that have been performed at the Laboratory of Fourier Spectroscopy of the Institute for Spectroscopy, Russian Academy of Sciences. The applicability of these studies to the development of optical quantum memory is discussed.

  2. Towards measuring the ground state hyperfine splitting of antihydrogen - a progress report

    NASA Astrophysics Data System (ADS)

    Sauerzopf, C.; Capon, A. A.; Diermaier, M.; Dupré, P.; Higashi, Y.; Kaga, C.; Kolbinger, B.; Leali, M.; Lehner, S.; Rizzini, E. Lodi; Malbrunot, C.; Mascagna, V.; Massiczek, O.; Murtagh, D. J.; Nagata, Y.; Radics, B.; Simon, M. C.; Suzuki, K.; Tajima, M.; Ulmer, S.; Vamosi, S.; Gorp, S. van; Zmeskal, J.; Breuker, H.; Higaki, H.; Kanai, Y.; Kuroda, N.; Matsuda, Y.; Venturelli, L.; Widmann, E.; Yamazaki, Y.

    2016-12-01

    We report the successful commissioning and testing of a dedicated field-ioniser chamber for measuring principal quantum number distributions in antihydrogen as part of the ASACUSA hyperfine spectroscopy apparatus. The new chamber is combined with a beam normalisation detector that consists of plastic scintillators and a retractable passivated implanted planar silicon (PIPS) detector.

  3. Hyperfine Quenching of the 2s2p 3P0 State of Berylliumlike Ions

    SciTech Connect

    Cheng, K T; Chen, M H; Johnson, W R

    2008-03-13

    The hyperfine-induced 2s2p {sup 3}P{sub 0}-2s{sup 2} {sup 1}S{sub 0} transition rate for Be-like {sup 47}Ti{sup 18+} was recently measured in a storage-ring experiment by Schippers et al. [Phys. Rev. Lett. 98, 033001 (2007)]. The measured value of 0.56(3) s{sup -1} is almost 60% larger than the theoretical value of 0.356 s{sup -1} from a multiconfiguration Dirac-Fock calculation by Marques et al. [Phys. Rev. A 47, 929 (1993)]. In this work, we use a large-scale relativistic configuration-interaction method to calculate these hyperfine-induced rates for ions with Z = 6-92. Coherent hyperfine-quenching effects between the 2s2p {sup 1,3}P{sub 1} states are included in a perturbative as well as a radiation damping approach. Contrary to the claims of Marques et al., contributions from the {sup 1}P{sub 1} state are substantial and lead to a hyperfine-induced rate of 0.67 s{sup -1}, in better agreement with, though larger than, the measured value.

  4. Electronic and structural properties, and hyperfine interactions at Sc sites in the semiconductor Sc2O3 : TDPAC and ab initio study

    NASA Astrophysics Data System (ADS)

    Richard, D.; Muñoz, E. L.; Butz, T.; Errico, L. A.; Rentería, M.

    2010-07-01

    The time-differential γ-γ perturbed-angular-correlation (TDPAC) technique using T44i→S44c tracers was applied to study the nuclear quadrupole interaction of the first excited I=1 state of S44c in the cubic bixbyite structure of scandium sesquioxide (Sc2O3) . In addition, ab initio calculations of electronic and structural properties and hyperfine parameters at the cationic sites of the Sc2O3 structure were performed using the full-potential augmented plane wave plus local-orbital (APW+lo) method. The accuracy of the calculations and the excellent agreement of the predicted electric-field-gradient (EFG) tensors and the structural properties (lattice parameters, internal positions) with the experimental results enable us to identify the observed hyperfine interactions and to infer the EFG sign that cannot be measured in conventional TDPAC experiments. Additionally, the APW+lo calculations show that the EFG at Sc sites is originated in the population of Sc3p states and give an explanation for the preferential occupation of the asymmetric cationic site C of the structure by the T44i doping impurities. Finally, the validity of the ionic model, usually used to describe the EFG at native cation sites, is discussed.

  5. Hyperfine interaction and tuning of magnetic anisotropy of Cu doped CoFe2O4 ferrite nanoparticles

    NASA Astrophysics Data System (ADS)

    Batoo, Khalid Mujasam; Salah, Dina; Kumar, Gagan; Kumar, Arun; Singh, Mahavir; Abd El-sadek, M.; Mir, Feroz Ahmad; Imran, Ahamad; Jameel, Daler Adil

    2016-08-01

    Ferrimagnetic oxides may contain single or multi domain particles which get converted into superparamagnetic state near a critical size. To explore the existence of these particles, we have made Mössbauer and magnetic studies of Cu2+ substitution effect in CoFe2-xO4 Ferrites (0.0, 0.1, 0.2, 0.3, 0.4, and 0.5). All the samples have a cubic spinel structure with lattice parameters increasing linearly with increase in Cu content. The hysteresis loops yield a saturation magnetization, coercive field, and remanent magnetization that vary significantly with Cu content. The magnetic hysteresis curves shows a reduction in saturation magnetization and an increase in coercitivity with Cu2+ ion substitution. The anisotropy constant, K1, is found strongly dependent on the composition of Cu2+ ions. The variation of saturation magnetization with increasing Cu2+ ion content has been explained in the light of Neel's molecular field theory. Mössbauer spectra at room temperature shows two ferrimagnetically relaxed Zeeman sextets. The dependence of Mössbauer parameters such as isomer shift, quadrupole splitting, line width and hyperfine magnetic field on Cu2+ ion concentration have been discussed.

  6. A simplified method for calculating the ac Stark shift of hyperfine levels of alkali-metal atoms

    NASA Astrophysics Data System (ADS)

    Xu, Xia; Qing, Bo; Chen, Xuzong; Zhou, Xiaoji

    2015-07-01

    The ac Stark shift of hyperfine levels of neutral atoms can be calculated using the third order perturbation theory (TOPT), where the third order corrections are quadratic in the atom-photon interaction and linear in the hyperfine interaction. In this paper, we use Green's function to derive the E [ 2 + ɛ ] method which can give close values to those of TOPT for the differential light shift between two hyperfine levels. It comes with a simple form and easy incorporation of theoretical and experimental atomic structure data. Furthermore, we analyze the order of approximation and give the condition under which E [ 2 + ɛ ] method is valid.

  7. Torsionally mediated spin-rotation hyperfine splittings at moderate to high J values in methanol.

    PubMed

    Belov, S P; Golubiatnikov, G Yu; Lapinov, A V; Ilyushin, V V; Alekseev, E A; Mescheryakov, A A; Hougen, J T; Xu, Li-Hong

    2016-07-14

    This paper presents an explanation based on torsionally mediated proton-spin-overall-rotation interaction for the observation of doublet hyperfine splittings in some Lamb-dip sub-millimeter-wave transitions between ground-state torsion-rotation states of E symmetry in methanol. These unexpected doublet splittings, some as large as 70 kHz, were observed for rotational quantum numbers in the range of J = 13 to 34, and K = - 2 to +3. Because they increase nearly linearly with J for a given branch, we confined our search for an explanation to hyperfine operators containing one nuclear-spin angular momentum factor I and one overall-rotation angular momentum factor J (i.e., to spin-rotation operators) and ignored both spin-spin and spin-torsion operators, since they contain no rotational angular momentum operator. Furthermore, since traditional spin-rotation operators did not seem capable of explaining the observed splittings, we constructed totally symmetric "torsionally mediated spin-rotation operators" by multiplying the E-species spin-rotation operator by an E-species torsional-coordinate factor of the form e(±niα). The resulting operator is capable of connecting the two components of a degenerate torsion-rotation E state. This has the effect of turning the hyperfine splitting pattern upside down for some nuclear-spin states, which leads to bottom-to-top and top-to-bottom hyperfine selection rules for some transitions, and thus to an explanation for the unexpectedly large observed hyperfine splittings. The constructed operator cannot contribute to hyperfine splittings in the A-species manifold because its matrix elements within the set of torsion-rotation A1 and A2 states are all zero. The theory developed here fits the observed large doublet splittings to a root-mean-square residual of less than 1 kHz and predicts unresolvable splittings for a number of transitions in which no doublet splitting was detected. PMID:27421405

  8. Torsionally mediated spin-rotation hyperfine splittings at moderate to high J values in methanol

    NASA Astrophysics Data System (ADS)

    Belov, S. P.; Golubiatnikov, G. Yu.; Lapinov, A. V.; Ilyushin, V. V.; Alekseev, E. A.; Mescheryakov, A. A.; Hougen, J. T.; Xu, Li-Hong

    2016-07-01

    This paper presents an explanation based on torsionally mediated proton-spin-overall-rotation interaction for the observation of doublet hyperfine splittings in some Lamb-dip sub-millimeter-wave transitions between ground-state torsion-rotation states of E symmetry in methanol. These unexpected doublet splittings, some as large as 70 kHz, were observed for rotational quantum numbers in the range of J = 13 to 34, and K = - 2 to +3. Because they increase nearly linearly with J for a given branch, we confined our search for an explanation to hyperfine operators containing one nuclear-spin angular momentum factor I and one overall-rotation angular momentum factor J (i.e., to spin-rotation operators) and ignored both spin-spin and spin-torsion operators, since they contain no rotational angular momentum operator. Furthermore, since traditional spin-rotation operators did not seem capable of explaining the observed splittings, we constructed totally symmetric "torsionally mediated spin-rotation operators" by multiplying the E-species spin-rotation operator by an E-species torsional-coordinate factor of the form e±niα. The resulting operator is capable of connecting the two components of a degenerate torsion-rotation E state. This has the effect of turning the hyperfine splitting pattern upside down for some nuclear-spin states, which leads to bottom-to-top and top-to-bottom hyperfine selection rules for some transitions, and thus to an explanation for the unexpectedly large observed hyperfine splittings. The constructed operator cannot contribute to hyperfine splittings in the A-species manifold because its matrix elements within the set of torsion-rotation A1 and A2 states are all zero. The theory developed here fits the observed large doublet splittings to a root-mean-square residual of less than 1 kHz and predicts unresolvable splittings for a number of transitions in which no doublet splitting was detected.

  9. Sub-Doppler two-photon-excitation Rydberg spectroscopy of atomic xenon: mass-selective studies of isotopic and hyperfine structure

    NASA Astrophysics Data System (ADS)

    Kono, Mitsuhiko; He, Yabai; Baldwin, Kenneth G. H.; Orr, Brian J.

    2016-03-01

    Mass-selective sub-Doppler two-photon excitation (TPE) spectroscopy is employed to resolve isotopic contributions for transitions to high-energy Rydberg levels of xenon in an atomic beam, using narrowband pulses of coherent ultraviolet light at 205-213 nm generated by nonlinear-optical conversion processes. Previous research (Kono et al 2013 J. Phys. B: At. Mol. Opt. Phys. 46 35401), has determined isotope energy shifts and hyperfine structure for 33 high-energy Rydberg levels of gas-phase xenon and accessed Rydberg levels at TPE energies in the range of 94 100-97 300 cm-1 with unprecedented spectroscopic resolution. The new isotopic-mass-resolved results were obtained by adding a pulsed free-jet atomic-beam source and a mass-selective time-of-flight detector to the apparatus in order to discern individual xenon isotopes and extract previously unresolved spectroscopic information. Resulting isotope energy shifts and hyperfine-coupling parameters are examined with regard to trends in principal quantum number n and in atomic angular-momentum quantum numbers, together with empirical and theoretical precedents for such trends.

  10. The Molecular Frame Electric Dipole Moment and Hyperfine Interactions in Hafnium Fluoride, HfF

    NASA Astrophysics Data System (ADS)

    Le, Anh; Steimle, Timothy C.; Skripnikov, Leonid; Titov, Anatoly V.

    2013-06-01

    The identification of HfF^{+} as a possible candidate for a d_{e}} measurement has stimulated new interest in the spectroscopy of both HfF^{+} and neutral HfF. Studies of the neutral are relevant because photoionization schemes can be used to produce the cations. More importantly, computational methodologies used to predict the electronic wavefunction of HfF^{+} can be effectively assessed by making a comparison of predicted and experimental properties of the neutral, which are more readily determinable. The (1,0)[17.9]2.5 -X^{2}Δ_{3/2} band of hafnium monofluoride (HfF) has been recorded using high-resolution laser-induced fluorescence spectroscopy both field-free and in the presence of a static electric field. The field-free spectra of ^{177}HfF, ^{179}HfF, and ^{180}HfF were model to generate a set of fine and hyperfine parameters for the X^{2}Δ_{3/2} (v=0) and [17.9]2.5 (v=1) states. The observed optical Stark shifts for the ^{180}HfF isotopologue were analyzed to produce the molecular frame electric dipole moments of 1.66(1)D and 0.419(7)D for the X^{2}Δ_{3/2} and [17.9]2.5 states, respectively. A two-step ab initio calculation consisting of a two-component generalized relativistic effective core potential calculation (GRECP) followed by a restoration of the proper four-component wavefunction was performed to predict the properties of ground state HfF. B. J. Barker, I. O. Antonov, V. E. Bondybey, and M. C. Heaven, J. Chem. Phys., 134, 201102 (2011). K. C. Cossel, D. N. Gresh, L. C. Sinclair, T. Coffey, L. V. Skripnikov, A. N. Petrov, N. S. Mosyagin, A. V. Titov, R. W. Field, E. R. Meyer, E. A. Cornell and J. Ye, Chem. Phys. Lett., 546, 1 (2012). M. Grau, A. E. Leanhardt, H. Loh, L. C. Sinclair, R. P. Stutz, T. S. Yahn, and E. A. Cornell, J. Mol. Spectroc., 272, 32 (2012). H. Loh, R. P. Stutz, T. S. Yahn, H. Looser, R. W. Field, and E. A. Cornell, J. Mol. Spectroc.,276-277, 49 (2012).

  11. Influence of the anisotropic hyperfine interaction on the 14N ENDOR and the ESEEM orientation-disordered spectra.

    PubMed

    Benetis, Nikolas P; Dikanov, Sergei A

    2005-07-01

    The influence of the anisotropic hyperfine interaction on the 14N electron-nuclear double resonance/electron spin echo envelope modulation spectra is studied by approximate analytical and graphical methods for the case of the isotropic g-factor. The suggested determination of the modified characteristic directions of the magnetic field due to anisotropy enhances the insight in the structural details of the system and analytical solutions of the secular equation for these conditions are derived. The graphical method, previously used for the analysis of the orientation dependence of the 14N nuclear-transition frequencies in orientation-disordered samples for isotropic hyperfine interaction is extended to the case of arbitrary anisotropic hyperfine tensor. The above analytical and graphical methods are illustrated and tested against exact simulations in two practically important cases: (i) isotropic hyperfine interaction (hfi) exceeding other nuclear interactions in nuclear spin Hamiltonian. (ii) Cancellation of the isotropic part of the hfi. PMID:15878298

  12. Theory for Electronic Structure and Associated Hyperfine Interactions for Neutral Vacancy-Associated Hydrogen (Muonium) Atom Center in Silicon

    NASA Astrophysics Data System (ADS)

    Li, Hong; Sahoo, N.; Das, T. P.; Scheuermann, R.; Nagamine, K.

    2001-03-01

    The electronic structure and associated magnetic hyperfine interactions for the Neutral Vacancy-Associated Hydrogen (Muonium) Atom Center(B. Bech Nielsen et al., Phys. Rev. Lett. 79, 1507 (1997))^,(M.Schefzik et al, Solid State Commun. 107, 395 (1998)) in Silicon have been investigated using theHartree-Fock Cluster Procedure combined with many-body effects incorporated by perturbation methods. The influence of cluster size, size of electronic basis-set and lattice relaxation due to the presence of both the vacancy and muonium atom, have been studied. The results provide an explanation of the axial anisotropy of the hyperfine interaction tensors and the signs of the isotropic hyperfine constant and dipolar tensor components. The sizes of the calculated hyperfine tensor components are however found to be somewhat larger than experiment. Possible sources that could bridge the differences will be discussed.

  13. Hyperfine magnetic field at Ta impurities in nickel: Perturbed angular correlation and first principle calculation study

    NASA Astrophysics Data System (ADS)

    Cekić, B. Dj.; Umićević, A. B.; Belošević-Čavor, J. N.; Koteski, V. J.; Ivanovski, V. N.; Stojković, M. N.

    2008-03-01

    The hyperfine magnetic field (H) in 0.2 at.% Hf-Ni alloy is measured at the 181Ta probe using the time-differential perturbed angular correlation (TDPAC) method, in the temperature range 78-675 K. The obtained value of 8.6 (3) T at room temperature is in good agreement with the previously reported measurements for similar Hf concentrations in Ni. X-ray powder diffraction (XRPD) experiments confirmed that small atomic concentrations of Hf atoms (<1 at.%) mainly substitute on Ni lattice sites in the fcc crystal lattice without forming any intermetallic phase. In addition, ab-initio calculation using all-electron augmented plane waves plus local orbitals (APW+lo) formalism is performed and the obtained result for the hyperfine magnetic field at Ta site is in accordance with the measurement.

  14. Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

    SciTech Connect

    Adam, Ahmad Y.; Jensen, Per; Yachmenev, Andrey; Yurchenko, Sergei N.

    2015-12-28

    We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.

  15. Magnetic Hyperfine Fields in Lu_2 V_2 O_7 : A Model Approach

    NASA Astrophysics Data System (ADS)

    Agzamova, Polina; Nikiforov, Anatoliy; Nazipov, Dmitriy

    2016-02-01

    We report a theoretical approach to the investigation of the magnetic hyperfine interaction on the ^{51} V nucleus in Lu_2 V_2 O_7 with the view of understanding the orbital ordering pattern in this compound. First, we have evaluated the vanadium 3d^1 -level splitting (Δ ) under the crystal field with the D _{3d} -symmetry using the point charges approximation. Second, we have calculated the exchange interaction constant (J) using the ab initio approach. It is shown that the crystal field energy is much stronger than the exchange interaction one and hence the orbital liquid state cannot occur in Lu_2 V_2 O_7 . Finally we have analyzed the magnetic hyperfine field affecting the vanadium nucleus leaning upon these results.

  16. Hyperfine-enhanced gyromagnetic ratio of a nuclear spin in diamond

    NASA Astrophysics Data System (ADS)

    Sangtawesin, S.; McLellan, C. A.; Myers, B. A.; Bleszynski Jayich, A. C.; Awschalom, D. D.; Petta, J. R.

    2016-08-01

    The nuclear spin gyromagnetic ratio can be enhanced by hyperfine coupling to the electronic spin. Here we show wide tunability of this enhancement on a 15N nuclear spin intrinsic to a single nitrogen-vacancy center in diamond. We perform control of the nuclear spin near the ground state level anti-crossing (GSLAC), where the enhancement of the gyromagnetic ratio from the ground state hyperfine coupling is maximized. We demonstrate a two order of magnitude enhancement of the effective nuclear gyromagnetic ratio compared to the value obtained at 500 G, a typical operating field that is suitable for nuclear spin polarization. Finally, we show that with strong enhancements, the nuclear spin ultimately suffers dephasing from the inhomogeneous broadening of the NMR transition frequency at the GSLAC.

  17. Application of the laser ion source for isotope shift and hyperfine structure investigation

    NASA Astrophysics Data System (ADS)

    Seliverstov, M. D.; Barzakh, A. E.; Chubukov, I. Ya.; Fedorov, D. V.; Panteleev, V. N.; Volkov, Yu. M.

    2000-08-01

    The study of nuclei far from stability requires high sensitivity of the experimental technique. The method of Resonance Ionization Spectroscopy in a Laser Ion Source (RIS/LIS) allows one to carry out measurements of the isotope shifts and hyperfine splittings for isotopes at the production rate about 102 atoms per second. The sensitivity of this method is determined by the high efficiency of the laser ion source and the low background of the detection system afforded by characteristic α particle registration. The isotope shifts and hyperfine structures of 155Yb, 154Tm (I=9 and I=2) and 153Tm (I=11/2) have been measured and the isotopic changes in mean square charge radii and nuclear electromagnetic moments have been determined. The further development of this experimental method - enhanced Target Ion Source system aimed to suppress thermionic background - enables direct detection of the photoions and widens the range of the applicability of the RIS/LIS method.

  18. Theoretical Hyperfine Structure of the Molecular Hydrogen Ion at the 1 ppm Level.

    PubMed

    Korobov, Vladimir I; Koelemeij, J C J; Hilico, L; Karr, J-Ph

    2016-02-01

    We revisit the mα^{6}(m/M) order corrections to the hyperfine splitting in the H_{2}^{+} ion and find a hitherto unrecognized second-order relativistic contribution associated with the vibrational motion of the nuclei. Inclusion of this correction term produces theoretical predictions which are in excellent agreement with experimental data [K. B. Jefferts, Phys. Rev. Lett. 23, 1476 (1969)], thereby concluding a nearly 50-year-long theoretical quest to explain the experimental results within their 1-ppm error. The agreement between the theory and experiment corroborates the proton structural properties as derived from the hyperfine structure of atomic hydrogen. Our work furthermore indicates that, for future improvements, a full three-body evaluation of the mα^{6}(m/M) correction term will be mandatory. PMID:26894709

  19. Determination of hyperfine-induced transition rates from observations of a planetary nebula.

    PubMed

    Brage, Tomas; Judge, Philip G; Proffitt, Charles R

    2002-12-31

    Observations of the planetary nebula NGC3918 made with the STIS instrument on the Hubble Space Telescope reveal the first unambiguous detection of a hyperfine-induced transition 2s2p 3P(o)(0)-->2s2 1S0 in the berylliumlike emission line spectrum of N IV at 1487.89 A. A nebular model allows us to confirm a transition rate of 4x10(-4) sec(-1)+/-33% for this line. The measurement represents the first independent confirmation of the transition rate of hyperfine-induced lines in low ionization stages, and it provides support for the techniques used to compute these transitions for the determination of very low densities and isotope ratios. PMID:12513129

  20. ESR study of 2-substituted 2-adamantyl radicals. Configuration and long-range hyperfine interaction

    SciTech Connect

    Kira, Mitsuo; Akiyama, Mieko; Ichinose, Michiko; Sakurai, Hideki )

    1989-10-11

    Structure and long-range hyperfine interaction in 2-adamantyl, 5,7-dimethyl-2-adamantyl, and the various 2-substituted radicals (substituent = CH{sub 3}, CH{sub 2}SiMe{sub 3}, OSiMe{sub 3}, SSiMe{sub 3}, CH{sub 2}GeMe{sub 3}, etc.) were studied by ESR. The origin of the long-range hyperfine interaction is discussed on the basis of the comparison between experimental and theoretical hfs values. The analyses of hfs values for persistent 2-bis(trimethylsilyl)methyl-2-adamantyl radical and the 5,7-dimethyl derivative were made by the assistance of the ENDOR spectrum.

  1. Precision Hyperfine Structure of 2;^3P State of ^3He with External Magnetic

    NASA Astrophysics Data System (ADS)

    Wu, Qixue; Drake, G. W. F.

    2007-06-01

    The theory of the Zeeman effect can be used to extrapolate precise measurements for the fine structure or the hyperfine structure to zero-field strength. In the present work, the hyperfine structure of 2;^3P state of ^3He with external magnetic fields is precisely calculated. The values of the fields for 32 crossings and five anticrossings of the magnetic sublevels are theoretically predicted for magnetic field strengths up to 1 Tesla. The results are compared with experimental work. We include the linear terms, diamagnetic terms, and the 2̂ relativistic correction terms in the Zeeman Hamiltonian. All related matrix elements are calculated with high accuracy by the use of double basis set Hylleraas type variational wave functions[1,2].[1] Z. -C. Yan and G.W.F. Drake, Phys. Rev. A 50, R1980 (1994).[2] Q. Wu and G.W.F. Drake, J. Phys. B 40, 393 (2007).

  2. Theoretical Hyperfine Structure of the Molecular Hydrogen Ion at the 1 ppm Level

    NASA Astrophysics Data System (ADS)

    Korobov, Vladimir I.; Koelemeij, J. C. J.; Hilico, L.; Karr, J.-Ph.

    2016-02-01

    We revisit the m α6(m /M ) order corrections to the hyperfine splitting in the H2+ ion and find a hitherto unrecognized second-order relativistic contribution associated with the vibrational motion of the nuclei. Inclusion of this correction term produces theoretical predictions which are in excellent agreement with experimental data [K. B. Jefferts, Phys. Rev. Lett. 23, 1476 (1969)], thereby concluding a nearly 50-year-long theoretical quest to explain the experimental results within their 1-ppm error. The agreement between the theory and experiment corroborates the proton structural properties as derived from the hyperfine structure of atomic hydrogen. Our work furthermore indicates that, for future improvements, a full three-body evaluation of the m α6(m /M ) correction term will be mandatory.

  3. Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical.

    PubMed

    Adam, Ahmad Y; Yachmenev, Andrey; Yurchenko, Sergei N; Jensen, Per

    2015-12-28

    We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH3 radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH3 in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant's equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role. PMID:26723670

  4. Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

    NASA Astrophysics Data System (ADS)

    Adam, Ahmad Y.; Yachmenev, Andrey; Yurchenko, Sergei N.; Jensen, Per

    2015-12-01

    We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH3 radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH3 in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant's equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.

  5. Study of the local magnetic environment in LaMnO3 perovskite by measuring hyperfine interactions

    NASA Astrophysics Data System (ADS)

    Junqueira, Astrogildo C.; Carbonari, Artur W.; Saxena, Rajendra N.; Mestnik-Filho, José

    2004-05-01

    TDPAC technique has been used to investigate the hyperfine interactions in the LaMnO3 perovskite using 140La(140Ce) as probe nuclei. Temperature dependence of the magnetic hyperfine field (MHF) at La sites shows an antiferromagnetic behavior with Néel temperature around 142K. For temperatures below 80K, however, the values of MHF decrease and deviate from the expected regular behavior.

  6. Hyperfine structure of excited states and quadrupole moment of Ne-21 using laser-induced line-narrowing techniques.

    NASA Technical Reports Server (NTRS)

    Ducas, T. W.; Feld, M. S.; Ryan, L. W., Jr.; Skribanowitz, N.; Javan, A.

    1972-01-01

    Observation results are presented on the optical hyperfine structure in Ne-21 obtained with the aid of laser-induced line-narrowing techniques. The output from a long stabilized single-mode 1.15-micron He-Ne laser focused into an external sample cell containing Ne-21 was used in implementing these techniques. Their applicability is demonstrated for optical hyperfine structure observation in systems whose features are ordinarily masked by Doppler broadening.

  7. Storage-ring measurements of hyperfine induced transition rates in berylliumlike ions

    SciTech Connect

    Schippers, Stefan

    2013-07-11

    The status of experimental measurements and theoretical calculations of the hyperfine induced 2s2p{sup 3}P{sub 0}{yields}2s{sup 21}S{sub 0} transition rate in Be-like ions is reviewed. Possible reasons, such as external electromagnetic fields and competing E1M1 two-photon transitions, for presently existing significant discrepancies between experiment and theory are discussed. Finally, directions for future research are outlined.

  8. Isotope shift and hyperfine splitting of the 4s→5p transition in potassium

    NASA Astrophysics Data System (ADS)

    Behrle, Alexandra; Koschorreck, Marco; Köhl, Michael

    2011-05-01

    We have investigated the 4s2S1/2→5p2P1/2 transition (D1 line) of the potassium isotopes K39, K40, and K41 using Doppler-free laser saturation spectroscopy. Our measurements reveal the hyperfine splitting of the 5p2P1/2 state of K40, and we have determined the specific mass shift and the nuclear field shift constants for the blue (405 nm) D1 line.

  9. Three-loop reducible radiative photon contributions to Lamb shift and hyperfine splitting

    SciTech Connect

    Eides, Michael I.; Shelyuto, Valery A.

    2004-08-01

    Corrections of order {alpha}{sup 3}(Z{alpha}){sup 5}m to the Lamb shift and corrections of order {alpha}{sup 3}(Z{alpha})E{sub F} to the hyperfine splitting, generated by insertion of the three-loop one-particle reducible diagrams with radiative photons in the electron line, are calculated. The calculations are performed in the Yennie gauge.

  10. Frequency tuning of the optical delay in cesium D{sub 2} line including hyperfine structure

    SciTech Connect

    Anderson, Monte D.; Perram, Glen P.

    2010-03-15

    The frequency dependence of optical delays in both the wings and core of the cesium 6 {sup 2}S{sub 1/2}-6 {sup 2}P{sub 3/2} transition have been observed and modeled with a Voigt line shape convolved with the six hyperfine components. Tunable delays of 0-37 ns are achieved by tuning the laser frequency through resonance at various vapor pressures of 0.15-5.28 mTorr.

  11. New electron levels and classified lines in Pr II from hyperfine structure measurements

    SciTech Connect

    Furmann, B. . E-mail: furman@phys.put.poznan.pl; Stefanska, D.; Dembczynski, J.; Stachowska, E.

    2007-01-15

    Classification of 75 spectral lines (hitherto not classified) in singly ionized praseodymium (Pr II) with the use of 31 new electron levels belonging to odd configurations 4f{sup 3}5d and 4f{sup 3}6s and 14 new levels belonging to even configurations is presd. Hyperfine structure constant A and B for each new level were determined by using the method of laser-induced fluorescence in a hollow cathode discharge.

  12. Hyperfine structure and isotope shifts of transitions in neutral and singly ionized ytterbium

    NASA Technical Reports Server (NTRS)

    Berends, R. W.; Maleki, L.

    1992-01-01

    The present experimental investigation of the hyperfine structure and isotopic shifts of transitions in neutral and singly-ionized Yb, which constitute a system of some interest to microwave-frequency standards, used counterpropagating pump and probe laser beams directed through a hollow-cathode discharge lamp. The results obtained are in agreement with previous measurements except in the case of the Yb-173(+) 6 2P0 sub 3/2 state, which is more accurately determined.

  13. The hyperfine structure in the rotational spectra of D{sub 2}{sup 17}O and HD{sup 17}O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen

    SciTech Connect

    Puzzarini, Cristina Cazzoli, Gabriele; Harding, Michael E.; Vázquez, Juana; Gauss, Jürgen

    2015-03-28

    Guided by theoretical predictions, the hyperfine structures of the rotational spectra of mono- and bideuterated-water containing {sup 17}O have been experimentally investigated. To reach sub-Doppler resolution, required to resolve the hyperfine structure due to deuterium quadrupole coupling as well as to spin-rotation (SR) and dipolar spin-spin couplings, the Lamb-dip technique has been employed. The experimental investigation and in particular, the spectral analysis have been supported by high-level quantum-chemical computations employing coupled-cluster techniques and, for the first time, a complete experimental determination of the hyperfine parameters involved was possible. The experimentally determined {sup 17}O spin-rotation constants of D{sub 2}{sup 17}O and HD{sup 17}O were used to derive the paramagnetic part of the corresponding nuclear magnetic shielding constants. Together with the computed diamagnetic contributions as well as the vibrational and temperature corrections, the latter constants have been employed to confirm the oxygen nuclear magnetic shielding scale, recently established on the basis of spin-rotation data for H{sub 2}{sup 17}O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)].

  14. Anomalous hyperfine structure of NSF3 in the degenerate vibrational state v5=1: Lifting of the parity degeneracy by the fluorine spin-rotation interaction

    NASA Astrophysics Data System (ADS)

    Harder, Hauke; Macholl, Sven; Mäder, Heinrich; Fusina, Luciano; Ozier, Irving

    2010-03-01

    For the principal isotopologue N14S32F193 of thiazyl trifluoride in the degenerate fundamental state (v5=1), the hyperfine structure has been investigated in the Q-branch spectrum between 8 and 26.5 GHz using microwave Fourier transform waveguide spectrometers with a resolution limit of ≈30 kHz. In addition to l-type doubling spectra and l-type resonance transitions with (Δk=Δl=±2), perturbation-allowed spectra were measured with Δ(k-l)=±3,±6. The range in J was from 13 to 61; for the lower states, kl=-3,-2,-1,0,+1. For all the transitions, the hyperfine patterns observed are predicted to be doublets when only the nitrogen quadrupole Hamiltonian HQN is taken into account. Doublets were indeed measured for transitions with ΓRV=A1↔A2, where ΓRV is the rovibrational symmetry. However, when ΓRV=E↔E, triplets and quartets were observed in addition to doublets. These anomalous hyperfine patterns are shown to be due to the (Δk=±1) and (Δk=±2) matrix elements of the fluorine spin-rotation Hamiltonian HSRF characterized by the fluorine spin-rotation constants c(1)=(1)/(2)(cxz+czx*) and c(2)=(1)/(2)(cxx-cyy), respectively. These terms in HSRF lift the parity degeneracy for ΓRV=E. The rovibrational Hamiltonian HRV was adopted from an earlier partner study [S. Macholl , J. Phys. Chem. A 113, 668 (2009)]. A good fit to the hyperfine data was obtained with a standard deviation of 3.1 kHz. In the fitting process, 12 rovibrational parameters were varied, while the remaining constants in HRV were left at the values of Macholl In addition, six hyperfine parameters were determined: four in HQN, and two in HSRF. It was found that |c(1)|=7.48(24) kHz and |c(2)|=2.423(22) kHz. This determination of c(1) is the first to be reported based on frequency measurements. In all the previous detections of parity doubling where the splittings were accounted for quantitatively, the levels involved had K=|k|=1 in studies of the ground vibrational state or G≡|k-l|=1 in

  15. Investigations of ``soft-landed'' Cd surface atoms via nuclear methods: hyperfine-field sign determination

    NASA Astrophysics Data System (ADS)

    Manzhur, Y.; Zeitz, W.-D.; Prandolini, M. J.; Brewer, W. D.; Imielski, P.; Schubert, J.; Johnston, K.

    2007-10-01

    Using refined preparation techniques, cadmium guest atoms have been positioned at different sites on the surfaces of nickel crystals. The magnetic hyperfine fields and the electric field gradients at the Cd nuclei were measured by time-dependent perturbed angular correlation (TDPAC) spectroscopy of the emitted gamma radiations. By measuring the combined interactions, electric field gradients and magnetic hyperfine fields can be unambiguously attributed to each surface site. The signs of the magnetic hyperfine fields are determined by applying an external magnetic field and choosing the appropriate γ-ray detector configuration. The measured fields correlate with the number of neighbouring host atoms. Band structure calculations confirm this finding and predict magnetic fields for various sp elements from the band structure of the s-like conduction electrons. The quadrupolar interactions are manifestations of the balance in the occupation of the guest p-sublevels. These results provide new information on the structure and formation of electronic configurations of sp elements in different local environments and will contribute to understanding electronic effects on surfaces.

  16. Analysis of the competition between forbidden and hyperfine-induced transitions in Ne-like ions

    NASA Astrophysics Data System (ADS)

    Andersson, Martin; Grumer, Jon; Brage, Tomas; Zou, Yaming; Hutton, Roger

    2016-03-01

    In this work we investigate the decay of the |2 p53 s P30> state in neon-like ions along the isoelectronic sequence ranging from Z =10 to Z =35 . In the absence of a nuclear spin, the magnetic dipole transition to |2 p53 s P31> is the dominating decay channel. However, for isotopes with a nuclear spin, the interaction between the nuclear magnetic dipole moment and the electronic field introduces a mixing of |2 p53 s P31> and |P11> into the |P30> state, which in turn opens up a competing hyperfine-induced electric dipole decay channel to the ground state. This hyperfine-induced transition channel clearly dominates over the magnetic dipole channel for the neutral end of the isoelectronic sequence, when present. We give values for the rates of both these competing channels and discuss how the introduction of the hyperfine-induced transition channel could have a dramatic influence on the spectrum, not only because it introduces a new line, but also since it can substantially decrease the intensity of the magnetic dipole 2 p53 s P30→2 p53 s P31 line and affect the predicted ionization balance in different plasmas.

  17. HYPERFINE STRUCTURE CONSTANTS OF ENERGETICALLY HIGH-LYING LEVELS OF ODD PARITY OF ATOMIC VANADIUM

    SciTech Connect

    Güzelçimen, F.; Yapıcı, B.; Demir, G.; Er, A.; Öztürk, I. K.; Başar, Gö.; Kröger, S.; Tamanis, M.; Ferber, R.; Docenko, D.; Başar, Gü. E-mail: sophie.kroeger@htw-berlin.de

    2014-09-01

    High-resolution Fourier transform spectra of a vanadium-argon plasma have been recorded in the wavelength range of 365-670 nm (15,000-27,400 cm{sup –1}). Optical bandpass filters were used in the experimental setup to enhance the sensitivity of the Fourier transform spectrometer. In total, 138 atomic vanadium spectral lines showing resolved or partially resolved hyperfine structure have been analyzed to determine the magnetic dipole hyperfine structure constants A of the involved energy levels. One of the investigated lines has not been previously classified. As a result, the magnetic dipole hyperfine structure constants A for 90 energy levels are presented: 35 of them belong to the configuration 3d {sup 3}4s4p and 55 to the configuration 3d {sup 4}4p. Of these 90 constants, 67 have been determined for the first time, with 23 corresponding to the configuration 3d {sup 3}4s4p and 44 to 3d {sup 4}4p.

  18. Calculation of radiative corrections to hyperfine splitting in p{sub 1/2} states

    SciTech Connect

    Sapirstein, J.; Cheng, K. T.

    2006-10-15

    Techniques to calculate one-loop radiative corrections to hyperfine splitting including binding corrections to all orders have been developed in the last decade for s states of atoms and ions. In this paper these methods are extended to p{sub 1/2} states for three cases. In the first case, the point-Coulomb 2p{sub 1/2} hyperfine splitting is treated for the hydrogen isoelectonic sequence, and the lowest order result ({alpha}/4{pi})E{sub F}, is shown to have large binding corrections at high Z. In the second case, neutral alkali-metal atoms are considered. In the third case, hyperfine splitting of the 2p{sub 1/2} state of lithiumlike bismuth is treated. In the latter two cases, correlation corrections are included and, in addition, the point is stressed that uncertainties associated with nuclear structure, which complicate comparison with experiment for s states, are considerably reduced because of the smaller overlap with the nucleus.

  19. Calculation of Radiative Corrections to Hyperfine Splitting in p1/2 States

    SciTech Connect

    Sapirstein, J; Cheng, K T

    2006-09-20

    Techniques to calculate one-loop radiative corrections to hyperfine splitting including binding corrections to all orders have been developed in the last decade for s states of atoms and ions. In this paper these methods are extended to p{sub 1/2} states for three cases. In the first case, the point-Coulomb 2p{sub 1/2} hyperfine splitting is treated for the hydrogen isoelectronic sequence, and the lowest order result, {alpha}/4{pi} E{sub F}, is shown to have large binding corrections at high Z. In the second case, neutral alkalis are considered. In the third case, hyperfine splitting of the 2p{sub 1/2} state of lithium-like bismuth is treated. In the latter two cases, correlation corrections are included and, in addition, the point is stressed that uncertainties associated with nuclear structure, which complicate comparison with experiment for s states, are considerably reduced because of the smaller overlap with the nucleus.

  20. Vibrational Averaging of the Isotropic Hyperfine Coupling Constants for the Methyl Radical

    NASA Astrophysics Data System (ADS)

    Adam, Ahmad; Jensen, Per; Yachmenev, Andrey; Yurchenko, Sergei N.

    2014-06-01

    Electronic contributions to molecular properties are often considered as the major factor and usually reported in the literature without ro-vibrational corrections. However, there are many cases where the nuclear motion contributions are significant and even larger than the electronic contribution. In order to obtain accurate theoretical predictions, nuclear motion effects on molecular properties need to be taken into account. The computed isotropic hyperfine coupling constants for the nonvibrating methyl radical CH_3 are far from the experimental values. For CH_3, we have calculated the vibrational-state-dependence of the isotropic hyperfine coupling constant in the electronic ground state. The vibrational wavefunctions used in the averaging procedure were obtained variationally with the TROVE program. Analytical representations for the potential energy surfaces and the hyperfine coupling constant surfaces are obtained in least-squares fitting procedures. Thermal averaging has been carried out for molecules in thermal equilibrium, i.e., with Boltzmann-distributed populations. The calculation methods and the results will be discussed in detail.

  1. The TDPAC study of the hyperfine interactions at 111Cd nuclei in RAl 3 compounds synthesized under high pressure

    NASA Astrophysics Data System (ADS)

    Tsvyashchenko, A. V.; Fomicheva, L. N.; Brudanin, V. B.; Kochetov, O. I.; Salamatin, A. V.; Velichkov, A.; Wiertel, M.; Budzynski, M.; Sorokin, A. A.; Ryasny, G. K.; Komissarova, B. A.

    2007-06-01

    The time-differential perturbed angular correlations technique (TDPAC) has been employed for measuring the parameters of hyperfine interactions in earlier known RAl 3 compounds, synthesized at high pressure (8 GPa) and high temperature, where R = La, Ce, Sm, Gd, Tb, Dy, Ho, Er, Yb and Lu. The 111Cd( 111In) radioactive atom was used as a probe nucleus. The X-ray method has revealed that with the increase in the atomic number of a rare-earth element R, the obtained RAl 3 high-pressure phases crystallize, respectively, into orthorhombic, hexagonal and cubic structures. It has been found that in the compounds containing R=La, Ce, Sm and Gd, a deviation from earlier known structural types and the formation of new ones is observed, which is associated with the change of the stoichiometric composition of the said compounds. The results of the PAC measurements have confirmed the deviation from the predetermined stoichiometric composition 1R:3Al for the compounds LaAl 3, CeAl 3, SmAl 3 and GdAl 3 and have verified the RAl 3 stoichiometric structure for the other high-pressure phases obtained in this work.

  2. Hyperfine structure of the 4{f}^{8}5{d}^{2}6s configuration in the Tb atom

    NASA Astrophysics Data System (ADS)

    Furmann, B.; Stefanska, D.; Krzykowski, A.

    2016-01-01

    Within this work new experimental results concerning the hyperfine structure (hfs) in the terbium atom are presented. Hfs constants A and B for eight levels belonging to the even-parity configuration 4{f}85{d}26s were determined, based on the results of measurements performed using the laser-induced fluorescence method in a hollow cathode discharge at 18 spectral lines. The configuration 4{f}85{d}26s in the terbium atom was hitherto very scarcely investigated; for seven of the levels examined within this work results concerning the hfs were obtained for the first time. As a by-product, hfs constants for 12 odd-parity levels, involved as upper levels in the transitions investigated, were also determined. A preliminary attempt at a semi-empirical analysis of Tb I hfs on a multi-configuration basis, based on the results of this work, yielded a value of the one-electron {a}6s10 parameter as well as the respective radial integral {< {r}-3> }6s10, which can be compared with the values along the lanthanide elements series reported in the literature. More conclusive results can certainly be obtained once the experimental database for Tb I becomes more extensive.

  3. Geometrical and electronic structure of fluoro-substituted benzene radical anions based on quantum chemical analysis of hyperfine interactions

    NASA Astrophysics Data System (ADS)

    Shchegoleva, L. N.; Bilkis, I. I.; Schastnev, P. V.

    1983-12-01

    The INDO method has been employed to calculate the isotropic and anisotropic hyperfine interactions for some geometrical structures of the C 6F 6-, C 6HF 5-, 1,2,4,5-F 4C 6H 2- radical anions. The π and σ states of planar radical anions have been considered together with three types of non-planar structures: (a) with out-of-plane distortions of the benzene ring following the "chair" pattern: (b) with neighbouring fluorine atoms displaced in opposite directions from the ring plane due to their electrostatic repulsion: (c) with symmetric (of type) displacement of CF bonds due to the interaction between the ground and lowest excited σ-electron states within the pseudo-Jahn-Teller effect. It is the last model that describes all experimental data on magnetic resonance parameters. This model is also preferable for energy reasons. Most likely, this type of non-planar structures reflects the basic features of the real geometry of the above radical anions whose ground state may be termed as pseudo-π-electronic since the unpaired electron occupies an orbital that is a linear combination of the π and σ orbitals of the corresponding planar structure with a prevailing π component.

  4. Hyperfine local probe study of alkaline-earth manganites SrMnO₃ and BaMnO₃.

    PubMed

    Gonçalves, J N; Amaral, V S; Correia, J G; Lopes, A M L; Araújo, J P; Tavares, P B

    2014-05-28

    We report perturbed angular correlation measurements with (111m)Cd/(111)Cd and (111)In/(111)Cd probes, at the ISOLDE-CERN facility, in the manganite compounds BaMnO3, with the 6H and 15R polymorphs, and SrMnO3, with the 4H polymorph. The electric field gradient (EFG) is measured, and found approximately constant in a large temperature range for all the compounds. The EFG is also calculated from first principles with density functional theory, and compared with experimental results by considering diluted substitutional Cd impurities. Based on the results, we assign as sites for the probes the Ba (for BaMnO3-6H, 15R) and Sr (for SrMnO3-4H) sites, apart from fractions of undetermined origin in the case of BaMnO3-6H. We predict the hyperfine parameters in the recently synthesized multiferroic manganite Sr(0.5)Ba(0.5)MnO3, and its variation with the structure and electric polarization, which is found to be very small. PMID:24787139

  5. Enhanced NMR relaxation of Tomonaga-Luttinger liquids and the magnitude of the carbon hyperfine coupling in single-wall carbon nanotubes.

    PubMed

    Kiss, A; Pályi, A; Ihara, Y; Wzietek, P; Simon, P; Alloul, H; Zólyomi, V; Koltai, J; Kürti, J; Dóra, B; Simon, F

    2011-10-28

    Recent transport measurements [Churchill et al. Nature Phys. 5, 321 (2009)] found a surprisingly large, 2-3 orders of magnitude larger than usual (13)C hyperfine coupling (HFC) in (13)C enriched single-wall carbon nanotubes. We formulate the theory of the nuclear relaxation time in the framework of the Tomonaga-Luttinger liquid theory to enable the determination of the HFC from recent data by Ihara et al. [Europhys. Lett. 90, 17,004 (2010)]. Though we find that 1/T(1) is orders of magnitude enhanced with respect to a Fermi-liquid behavior, the HFC has its usual, small value. Then, we reexamine the theoretical description used to extract the HFC from transport experiments and show that similar features could be obtained with HFC-independent system parameters. PMID:22107670

  6. Determination of the hyperfine structure constants of the 87Rb and 85Rb 4 D5 /2 state and the isotope hyperfine anomaly

    NASA Astrophysics Data System (ADS)

    Wang, Jie; Liu, Huifeng; Yang, Guang; Yang, Baodong; Wang, Junmin

    2014-11-01

    The hyperfine structure (hfs) splittings of the 4 D5 /2 state for two isotopes of 87Rb and 85Rb atoms are measured based on double-resonance optical pumping spectra in a 5 S1 /2-5 P3 /2-4 D5 /2 ladder-type atomic system. The frequency calibration is performed by employing a wideband fiber-pigtailed phase-type electro-optic modulator together with a Fabry-Pérot cavity to cancel the error arising from nonlinear frequency scanning. The hfs magnetic dipole constant A of the 4 D5 /2 state is determined to be -16.801 ± 0.005 MHz for 87Rb and -4.978 ± 0.004 MHz for 85Rb . The hfs electric quadrupole constant B of the 4 D5 /2 state is determined to be 3.645 ± 0.030 MHz for 87Rb and 6.560 ± 0.052 MHz for 85Rb . The values of A and B for the 87Rb4 D5 /2 state are twice as accurate as previous work with thermal atoms using a femtosecond laser comb and the values of A and B for the 85Rb4 D5 /2 state are 3 times and 25 times more accurate than previous work in laser-cooled atoms using Fabry-Pérot interferometer, respectively. According to this high precision of the hfs constants and the previously measured nuclear g factors of the two isotopes, the value of the d -electron hyperfine anomaly 87Δ85(4 D5 /2 ) is derived to be -0.0041 ± 0.0009.

  7. Inherent interface defects in thermal (211)Si/SiO{sub 2}:{sup 29}Si hyperfine interaction

    SciTech Connect

    Iacovo, Serena E-mail: andre.stesmans@fys.kuleuven.be; Stesmans, Andre E-mail: andre.stesmans@fys.kuleuven.be

    2014-10-21

    Low temperature electron spin resonance (ESR) studies were carried out on ‘higher index’ (211)Si/SiO{sub 2} interfaces thermally grown in the temperature range T{sub ox} = 400–1066°C. The data reveal the presence of two species of a P{sub b}-type interface defect, exhibiting a significant difference in defect density. On the basis of the pertinent ESR parameters and interface symmetry, the basic defect is typified as P{sub b0}{sup (211)}, close to the Pb0 center observed in standard (100)Si/SiO{sub 2}. The dominant type is found to pertain to defected Si atoms at (111)Si-face terraces with the dangling bond along the [111] direction at ∼19.5°C with the interface normal, these sites thus apparently predominantly accounting for interface mismatch adaptation. The total of the P{sub b}-type defect appearance clearly reflects the higher-index nature of the interface. It is found that T{sub ox} = 750°C is required to minimize the P{sub b0}{sup (211)} defect density through relaxation of the oxide (interface). Q-band ESR saturation spectroscopy reveals an anisotropic {sup 29}Si (nuclear spin I=1/2) hyperfine (hf) doublet associated with the central P{sub b0}{sup (211)} Zeeman signal, with hf parameters closest to those of the similar hf structure of the P{sub b0}{sup (110)} defect in thermal (110)Si/SiO{sub 2}, adducing independent support to the P{sub b0}{sup (211)} typification.

  8. Measurement of the dmud quartet-to-doublet molecular formation rate ratio (lambdaq : lambdad) and the mu d hyperfine rate (lambdaqd) using the fusion neutrons from mu- stops in D2 gas

    NASA Astrophysics Data System (ADS)

    Raha, Nandita

    with rates lambdad and lambdaq and yield 2.45 MeV mono-energetic fusion neutrons. Encoded in the time dependence of the fusion neutrons are the dmicrod formation rates lambda d, lambdaq and hyperfine rate lambda qd. Consequently, the investigation of the fusion neutron time spectrum enables the determination of these kinetics parameters that are important in the extraction of Lambdad from the decay electron time spectrum. The final results of this work yield lambda q : lambdad = 85.51 +/- 3.25 and lambdaqd = 38.49 +/- 0.21 micros -1.

  9. On the hyperfine structures of the ground state(s) in the 6Li and 7Li atoms

    NASA Astrophysics Data System (ADS)

    Frolov, A. M.

    2016-06-01

    Hyperfine structure of the ground 22 S-states of the three-electron atoms and ions is investigated. By using our recent numerical values for the doublet electron density at the atomic nucleus we determine the hyperfine structure of the ground (doublet) 22 S-state(s) in the 6Li and 7Li atoms. Our predicted values (228.2058MHz and 803.5581MHz, respectivly) agree well with the experimental values 228.20528(8) MHz (6Li) and 803.50404(48) MHz (7Li (R.G. Schlecht and D.W. McColm, Phys. Rev. 142, 11 (1966))). The hyperfine structures of a number of lithium isotopes with short life-times, including 8Li, 9Li and 11Li atoms are also predicted. The same method is used to obtain the hyperfine structures of the three-electron 7Be+ and 9Be+ ions in their ground 22 S-states. Finally, we conclude that our approach can be generalized to describe the hyperfine structure in the triplet n 3 S-states of the four-electron atoms and ions.

  10. Environmental Factors Influencing the Hyperfine Structure of Manganous Low-Temperature Electron Paramagnetic Resonance Spectra

    PubMed Central

    Nebert, D. W.; Allen, B. T.

    1966-01-01

    Hyperfine structure is observed in low temperature (T = -180°C) EPR (electron paramagnetic resonance) spectra of a number of solutions containing Mn++ ions 13, 15) which have characteristics in common with low temperature EPR spectra from biological substances such as mitochondria and microsomes (1-4). This investigation is an attempt to understand the features of these signals in terms of the molecular environment of the manganous ion, and a qualitative explanation for the observations reported here is advanced in terms of the amount of axial distortion of a manganese hydrate in different environments. PMID:4289642

  11. Limitation of electron mobility from hyperfine interaction in ultraclean quantum wells and topological insulators

    NASA Astrophysics Data System (ADS)

    Tarasenko, S. A.; Burkard, Guido

    2016-07-01

    The study of electron transport and scattering processes limiting electron mobility in high-quality semiconductor structures is central to solid-state electronics. Here, we uncover an unavoidable source of electron scattering which is caused by fluctuations of nuclear spins. We calculate the momentum relaxation time of electrons in quantum wells governed by the hyperfine interaction between electrons and nuclei and show that this time depends greatly on the spatial correlation of nuclear spins. Moreover, the scattering processes accompanied by a spin flip are a source of the backscattering of Dirac fermions at conducting surfaces of topological insulators.

  12. New approach to hyperfine structure - Application to the Li ground state

    NASA Technical Reports Server (NTRS)

    Bhatia, A. K.; Sucher, J.

    1980-01-01

    Global identities for delta functions, given by Hiller, Sucher and Feinberg (HSF) are applied to the calculation of the hyperfine structure (HFS) of the ground state of Li. It is shown that use of the HSF identity together with configuration interaction type wavefunctions can yield values of the HFS constant f which are comparable in accuracy to that obtained by Larsson with a 100-term Hylleraas-type wavefunction. The implications of this result for HFS calculations for atoms with many electrons are discussed.

  13. Application of the laser ion source for isotope shift and hyperfine structure investigations

    NASA Astrophysics Data System (ADS)

    Barzakh, A. E.; Chubukov, I. Ya.; Fedorov, D. V.; Panteleev, V. N.; Seliverstov, M. D.; Volkov, Yu. M.

    1998-12-01

    A high-efficient method for measuring isotope shifts and hyperfine structures in optical transitions of radioactive atoms is presented. The method is based on application of laser resonance ionization in the mass-separator ion source. The sensitivity of the method is determined by a high efficiency of the laser ion source and low background of the detection system, making use of counting α-particles following the decay of the isotope under investigation. The possibilities of this method are shown in the experiment with 155Yb and 154Tm (I=9). The isotope shifts and electromagnetic moments have been measured.

  14. High-Fidelity Quantum Logic Gates Using Trapped-Ion Hyperfine Qubits

    NASA Astrophysics Data System (ADS)

    Ballance, C. J.; Harty, T. P.; Linke, N. M.; Sepiol, M. A.; Lucas, D. M.

    2016-08-01

    We demonstrate laser-driven two-qubit and single-qubit logic gates with respective fidelities 99.9(1)% and 99.9934(3)%, significantly above the ≈99 % minimum threshold level required for fault-tolerant quantum computation, using qubits stored in hyperfine ground states of calcium-43 ions held in a room-temperature trap. We study the speed-fidelity trade-off for the two-qubit gate, for gate times between 3.8 μ s and 520 μ s , and develop a theoretical error model which is consistent with the data and which allows us to identify the principal technical sources of infidelity.

  15. Hyperfine resonance of gaseous atomic hydrogen at 4.2 K

    NASA Technical Reports Server (NTRS)

    Crampton, S. B.; Kleppner, D.; Phillips, W. D.; Weinrib, A.; Greytak, T. J.; Smith, D. A.

    1979-01-01

    The hyperfine frequency and wall shift of hydrogen atoms at 4.2 K stored in a bulb coated with solid H2 were measured. The phase shift per wall collision is -0.29(1) rad. The adsorption energy of H on H2 is 9(2) K, and the adsorption time at 4.2 K is approximately 30 nsec. Transverse and longitudinal relaxation times have been measured, and atomic densities greater than 10 to the 14th/cu cm have been observed.

  16. Isotope shift and hyperfine splitting of the 4s{yields}5p transition in potassium

    SciTech Connect

    Behrle, Alexandra; Koschorreck, Marco; Koehl, Michael

    2011-05-15

    We have investigated the 4s {sup 2}S{sub 1/2}{yields}5p {sup 2}P{sub 1/2} transition (D{sub 1} line) of the potassium isotopes {sup 39}K, {sup 40}K, and {sup 41}K using Doppler-free laser saturation spectroscopy. Our measurements reveal the hyperfine splitting of the 5p {sup 2}P{sub 1/2} state of {sup 40}K, and we have determined the specific mass shift and the nuclear field shift constants for the blue (405 nm) D{sub 1} line.

  17. Sensitivity of hyperfine structure to nuclear radius and quark mass variation

    SciTech Connect

    Dinh, T. H.; Dunning, A.; Dzuba, V. A.; Flambaum, V. V.

    2009-05-15

    To search for the temporal variation in the fundamental constants, one needs to know dependence of atomic transition frequencies on these constants. We study the dependence of the hyperfine structure of atomic s levels on nuclear radius and, via radius, on quark masses. An analytical formula has been derived and tested by the numerical relativistic Hartree-Fock calculations for Rb, Cd{sup +}, Cs, Yb{sup +}, and Hg{sup +}. The results of this work allow the use of the results of past and future atomic clock experiments and quasar spectra measurements to put constraints on time variation in the quark masses.

  18. Hyperfine-induced quadrupole moments of alkali-metal-atom ground states and their implications for atomic clocks

    NASA Astrophysics Data System (ADS)

    Derevianko, Andrei

    2016-01-01

    Spherically symmetric ground states of alkali-metal atoms do not posses electric quadrupole moments. However, the hyperfine interaction between nuclear moments and atomic electrons distorts the spherical symmetry of electronic clouds and leads to nonvanishing atomic quadrupole moments. We evaluate these hyperfine-induced quadrupole moments using techniques of relativistic many-body theory and compile results for Li, Na, K, Rb, and Cs atoms. For heavy atoms we find that the hyperfine-induced quadrupole moments are strongly (two orders of magnitude) enhanced by correlation effects. We further apply the results of the calculation to microwave atomic clocks where the coupling of atomic quadrupole moments to gradients of electric fields leads to clock frequency uncertainties. We show that for 133Cs atomic clocks, the spatial gradients of electric fields must be smaller than 30 V /cm2 to guarantee fractional inaccuracies below 10-16.

  19. A Perturbed-Angular-Correlation Study of Hyperfine Interactions at 181Ta in α-Fe2O3

    NASA Astrophysics Data System (ADS)

    Pasquevich, A. F.; Junqueira, A. C.; Carbonari, A. W.; Saxena, R. N.

    2004-11-01

    The hyperfine interactions at 181Ta ions on Fe3+ sites in α-Fe2O3 (hematite) were studied in the temperature range 11 1100 K by means of the perturbed angular correlation (PAC) technique. The 181Hf(β-)181Ta probe nuclei were introduced chemically into the sample during the preparation. The hyperfine interaction measurements allow to observe the magnetic phase transition and to characterize the supertransferred hyperfine magnetic field Bhf and the electric field gradient (EFG) at the impurity sites. The angles between Bhf and the principal axes of the EFG were determined. The Morin transition was also observed. The results are compared with those of similar experiments carried out using 111Cd probe.

  20. Effect of the Nuclear Hyperfine Field on the 2D Electron Conductivity in the Quantum Hall Regime

    SciTech Connect

    VITKALOV,S.A.; BOWERS,C.R.; SIMMONS,JERRY A.; RENO,JOHN L.

    2000-07-13

    The effect of the nuclear hyperfine interaction on the dc conductivity of 2D electrons under quantum Hall effect conditions at filling factor v= 1 is observed for the first time. The local hyperfine field enhanced by dynamic nuclear polarization is monitored via the Overhauser shift of the 2D conduction electron spin resonance in AlGaAs/GaAs multiquantum-well samples. The experimentally observed change in the dc conductivity resulting from dynamic nuclear polarization is in agreement with a thermal activation model incorporating the Zeeman energy change due to the hyperfine interaction. The relaxation decay time of the dc conductivity is, within experimental error, the same as the relaxation time of the nuclear spin polarization determined from the Overhauser shift. These findings unequivocally establish the nuclear spin origins of the observed conductivity change.

  1. Orbital hyperfine interaction and qubit dephasing in carbon nanotube quantum dots

    NASA Astrophysics Data System (ADS)

    Palyi, Andras; Csiszar, Gabor

    2015-03-01

    Hyperfine interaction (HF) is of key importance for the functionality of solid-state quantum information processing, as it affects qubit coherence and enables nuclear-spin quantum memories. In this work, we complete the theory of the basic hyperfine interaction mechanisms (Fermi contact, dipolar, orbital) in carbon nanotube quantum dots by providing a theoretical description of the orbital HF. We find that orbital HF induces an interaction between the nuclear spins of the nanotube lattice and the valley degree of freedom of the electrons confined in the quantum dot. We show that the resulting nuclear-spin-electron-valley interaction (i) is approximately of Ising type, (ii) is essentially local, in the sense that an effective atomic interaction strength can be defined, and (iii) has a strength that is comparable to the combined strength of Fermi contact and dipolar interactions. We argue that orbital HF provides a new decoherence mechanism for single-electron valley qubits and spin-valley qubits in a range of multi-valley materials. We explicitly evaluate the corresponding inhomogeneous dephasing time T2* for a nanotube-based valley qubit. We acknowledge funding from the EU Marie Curie CIG-293834, OTKA Grant PD 100373, and EU ERC Starting Grant CooPairEnt 258789. AP is supported by the Janos Bolyai Scholarship of the Hungarian Academy of Sciences.

  2. Blackbody radiation shift of the {sup 133}Cs hyperfine transition frequency

    SciTech Connect

    Micalizio, Salvatore; Godone, Aldo; Calonico, Davide; Levi, Filippo; Lorini, Luca

    2004-05-01

    We report the theoretical evaluations of the static scalar polarizability of the {sup 133}Cs ground state and of the blackbody radiation shift induced on the transition frequency between the two hyperfine levels with m{sub F}=0. This shift is of fundamental importance in the evaluation of the accuracy of the primary frequency standards based on atomic fountains and is employed in the realization of the SI second in the International Atomic Time scale at the level of 1x10{sup -15}. Our computed value for the polarizability is {alpha}{sub 0}=(6.600{+-}0.016)x10{sup -39}C m{sup 2}/V in agreement at the level of 1x10{sup -3} with recent theoretical and experimental values. As regards the blackbody radiation shift we find for the relative hyperfine transition frequency {beta}=(-1.49{+-}0.07)x10{sup -14} at T=300 K in agreement with frequency measurements reported by our group and by Bauch and Schroeder [Phys. Rev. Lett. 78, 622 (1997)]. This value is lower by 2x10{sup -15} than that obtained with measurements based on the dc Stark shift and than the value commonly accepted up to now.

  3. Diamagnetic correction to the {sup 9}Be{sup +} ground-state hyperfine constant

    SciTech Connect

    Shiga, N.; Itano, W. M.; Bollinger, J. J.

    2011-07-15

    We report an experimental determination of the diamagnetic correction to the {sup 9}Be{sup +} ground state hyperfine constant A. We measured A = -625 008 837.371(11) Hz at a magnetic field B of 4.4609 T. Comparison with previous results, obtained at lower values of B (0.68 T and 0.82 T), yields the diamagnetic shift coefficient k = 2.63(18)x10{sup -11} T{sup -2}, where A(B)=A{sub 0}(1+kB{sup 2}). The zero-field hyperfine constant A{sub 0} is determined to be -625 008 837.044(12) Hz. The g-factor ratio g{sub I}{sup '}/g{sub J} is determined to be 2.134 779 852 7(10)x10{sup -4}, which is equal to the value measured at lower B to within experimental error. Upper limits are placed on some other corrections to the Breit-Rabi formula. The measured value of k agrees with theoretical estimates.

  4. Femtosecond frequency comb measurement of absolute frequencies and hyperfine coupling constants in cesium vapor

    SciTech Connect

    Stalnaker, Jason E.; Mbele, Vela; Gerginov, Vladislav; Fortier, Tara M.; Diddams, Scott A.; Hollberg, Leo; Tanner, Carol E.

    2010-04-15

    We report measurements of absolute transition frequencies and hyperfine coupling constants for the 8S{sub 1/2}, 9S{sub 1/2}, 7D{sub 3/2}, and 7D{sub 5/2} states in {sup 133}Cs vapor. The stepwise excitation through either the 6P{sub 1/2} or 6P{sub 3/2} intermediate state is performed directly with broadband laser light from a stabilized femtosecond laser optical-frequency comb. The laser beam is split, counterpropagated, and focused into a room-temperature Cs vapor cell. The repetition rate of the frequency comb is scanned and we detect the fluorescence on the 7P{sub 1/2,3/2{yields}}6S{sub 1/2} branches of the decay of the excited states. The excitations to the different states are isolated by the introduction of narrow-bandwidth interference filters in the laser beam paths. Using a nonlinear least-squares method we find measurements of transition frequencies and hyperfine coupling constants that are in agreement with other recent measurements for the 8S state and provide improvement by 2 orders of magnitude over previously published results for the 9S and 7D states.

  5. Optical pumping and readout of bismuth hyperfine states in silicon for atomic clock applications

    PubMed Central

    Saeedi, K.; Szech, M.; Dluhy, P.; Salvail, J.Z.; Morse, K.J.; Riemann, H.; Abrosimov, N.V.; Nötzel, N.; Litvinenko, K.L.; Murdin, B.N.; Thewalt, M.L.W.

    2015-01-01

    The push for a semiconductor-based quantum information technology has renewed interest in the spin states and optical transitions of shallow donors in silicon, including the donor bound exciton transitions in the near-infrared and the Rydberg, or hydrogenic, transitions in the mid-infrared. The deepest group V donor in silicon, bismuth, has a large zero-field ground state hyperfine splitting, comparable to that of rubidium, upon which the now-ubiquitous rubidium atomic clock time standard is based. Here we show that the ground state hyperfine populations of bismuth can be read out using the mid-infrared Rydberg transitions, analogous to the optical readout of the rubidium ground state populations upon which rubidium clock technology is based. We further use these transitions to demonstrate strong population pumping by resonant excitation of the bound exciton transitions, suggesting several possible approaches to a solid-state atomic clock using bismuth in silicon, or eventually in enriched 28Si. PMID:25990870

  6. Ab initio electron affinity and hyperfine structure constants of ^231Pa:

    NASA Astrophysics Data System (ADS)

    Dinov, Konstantin D.; Beck, Donald R.

    1996-05-01

    We have performed valence shell Relativistic Configuration Interaction calculations(Konstantin D. Dinov and Donald R. Beck, Electron affinity and hyperfine structure constants of Pa^-: 7p attachment.) Submitted to Phys. Rev. A for the Electron Affinity (EA) of ^231Pa. Our result of 0.222 eV for the binding energy of the Pa^- 5f^2 6d 7s^2 7p J=6 state is consistent with the experimental yield(X-L. Zhao, M-J. Nadeau, M.A. Garwan, L.R. Kilius and A.E. Litherland, Nuc. Instr. Meth. B 92), 258-64 (1994). Our result for the hyperfine structure constants of Pa^-, is the first available ab initio result. No other bound states were found for the 7p attachment. We didn't find evidence to support possible 5d attachment in this system. This work extends our previous calculations for the Rare Earth negative ions(K.D. Dinov and D.R. Beck, Phys. Rev. A 52) , 2632-37 (1995); K. Dinov and D.R. Beck, Phys. Rev. A 51 (2), 1680-82 (1995); K. Dinov, D.R. Beck and D. Datta, Phys. Rev. A 50 (2), 1144-48 (1994).

  7. Isotope shifts and hyperfine structure of the laser-cooling Fe I 358-nm line

    NASA Astrophysics Data System (ADS)

    Huet, N.; Pettens, M.; Bastin, T.

    2015-11-01

    We report on the measurement of the isotope shifts of the 3 d74 s a 5F5-3 d74 p z 5G6o Fe i line at 358 nm between all four stable isotopes ,Fe56Fe54,Fe57 , and Fe58 , as well as the hyperfine structure of that line for Fe57 , the only stable isotope having a nonzero nuclear spin. This line is of primary importance for laser-cooling applications. In addition, an experimental value of the field and specific mass shift coefficients of the transition is reported as well as the hyperfine structure magnetic dipole coupling constant A of the transition excited state in Fe57 , namely A (3 d74 p z 5G6o) =31.241 (48 ) MHz. The measurements were carried out by means of laser-induced fluorescence spectroscopy performed on an isotope-enriched iron atomic beam. All measured frequency shifts are reported with relative uncertainties below one third percent.

  8. Determination of the hyperfine coupling constant of the cesium 7S1/2 state

    NASA Astrophysics Data System (ADS)

    Yang, Guang; Wang, Jie; Yang, Baodong; Wang, Junmin

    2016-08-01

    We report the hyperfine splitting (HFS) measurement of the cesium (Cs) 7S1/2 state by optical–optical double-resonance spectroscopy with the Cs 6S1/2–6P3/2–7S1/2 (852 nm  +  1470 nm) ladder-type system. The HFS frequency calibration is performed by employing a phase-type waveguide electro-optic modulator together with a stable confocal Fabry–Perot cavity. From the measured HFS between the F″  =  3 and F″  =  4 manifolds of the Cs 7S1/2 state (HFS  =  2183.273  ±  0.062 MHz), we have determined the magnetic dipole hyperfine coupling constant (A  =  545.818  ±  0.016 MHz), which is in good agreement with the previous work but much more precise.

  9. Hyperfine excitation of CN by para- and ortho-H2

    NASA Astrophysics Data System (ADS)

    Kalugina, Yulia; Lique, François

    2015-01-01

    Among the interstellar molecules, the CN radical is of particular interest since it is a good probe of cold dark molecular clouds, and especially prestellar cores. Modelling of CN emission spectra from these dense molecular clouds requires the calculation of rate coefficients for excitation by collisions with the most abundant species. We calculate fine- and hyperfine-structure-resolved excitation rate coefficients of CN(X2Σ+) by para- and ortho-H2. The calculations are based on a new potential energy surface obtained recently from highly correlated ab initio calculations. State-to-state rate coefficients between fine and hyperfine levels of CN were calculated for low temperatures ranging from 5 to 100 K. The new results are compared to available CN rate coefficients. Significant differences are found between the different sets of rate coefficients. This comparison shows that the new CN-H2 rate coefficients have to be used for observations interpretations. We expect that their use will help significantly to have a new insight into the physical conditions of prestellar cores.

  10. Prediction of nitroxide hyperfine coupling constants in solution from combined nanosecond scale simulations and quantum computations

    NASA Astrophysics Data System (ADS)

    Houriez, Céline; Ferré, Nicolas; Masella, Michel; Siri, Didier

    2008-06-01

    We present a combined theoretical approach based on analyzing molecular dynamics trajectories (at the nanosecond scale) generated by use of classical polarizable force fields and on quantum calculations to compute averaged hyperfine coupling constants. That method is used to estimate the constant of a prototypical nitroxide: the dimethylnitroxide. The molecule is embedded during the simulations in a cubic box containing about 500 water molecules and the molecular dynamics is generated using periodic conditions. Once the trajectories are achieved, the nitroxide and its first hydration shell molecules are extracted, and the coupling constants are computed by considering the latter aggregates by means of quantum computations. However, all the water molecules of the bulk are also accounted for during those computations by means of the electrostatic potential fitted method. Our results exhibit that in order to predict accurate and reliable coupling constants, one needs to describe carefully the out-of-plane motion of the nitroxide nitrogen and to sample trajectories with a time interval of 400 fs at least to generate an uncorrelated large set of nitroxide structures. Compared to Car-Parrinello molecular dynamics techniques, our approach can be used readily to compute hyperfine coupling constants of large systems, such as nitroxides of great size interacting with macromolecules such as proteins or polymers.

  11. Prediction of nitroxide hyperfine coupling constants in solution from combined nanosecond scale simulations and quantum computations.

    PubMed

    Houriez, Céline; Ferré, Nicolas; Masella, Michel; Siri, Didier

    2008-06-28

    We present a combined theoretical approach based on analyzing molecular dynamics trajectories (at the nanosecond scale) generated by use of classical polarizable force fields and on quantum calculations to compute averaged hyperfine coupling constants. That method is used to estimate the constant of a prototypical nitroxide: the dimethylnitroxide. The molecule is embedded during the simulations in a cubic box containing about 500 water molecules and the molecular dynamics is generated using periodic conditions. Once the trajectories are achieved, the nitroxide and its first hydration shell molecules are extracted, and the coupling constants are computed by considering the latter aggregates by means of quantum computations. However, all the water molecules of the bulk are also accounted for during those computations by means of the electrostatic potential fitted method. Our results exhibit that in order to predict accurate and reliable coupling constants, one needs to describe carefully the out-of-plane motion of the nitroxide nitrogen and to sample trajectories with a time interval of 400 fs at least to generate an uncorrelated large set of nitroxide structures. Compared to Car-Parrinello molecular dynamics techniques, our approach can be used readily to compute hyperfine coupling constants of large systems, such as nitroxides of great size interacting with macromolecules such as proteins or polymers. PMID:18601346

  12. Role of quantum confinement and hyperfine splitting in lithium-doped ZnO nanocrystals

    NASA Astrophysics Data System (ADS)

    Kwak, Hyunwook; Tiago, Murilo L.; Chan, Tzu-Liang; Chelikowsky, James R.

    2008-11-01

    The role of quantum confinement on the electronic properties of Li interstitial impurities in ZnO nanocrystals was examined using a real-space pseudopotential-density-functional method. The Li impurity was found to be partially ionized resulting in a significant charge transfer around the impurity site. To calculate the hyperfine interaction for this system using pseudopotentials, we modified Van de Walle and Blöchl’s method to include explicitly the off-site contribution of the Li impurity wave function. Our modifications dramatically enhanced the agreement between the calculated and the measured isotropic hyperfine splitting constants. Our analysis with an effective-mass model demonstrates that the partial ionization of the impurity atom plays an important role both in the binding energy and in the shape of its wave function. Comparison between calculations using the local-density approximation (LDA) with LDA+U indicates that the local Coulomb correlation does not play a significant role in altering the impurity electronic states of interstitial Li-doped ZnO nanocrystals.

  13. Assignment of 1H and 13C hyperfine-shifted resonances for tuna ferricytochrome c.

    PubMed Central

    Sukits, S F; Satterlee, J D

    1996-01-01

    Tuna ferricytochrome c has been used to demonstrate the potential for completely assigning 1H and 13C strongly hyperfine-shifted resonances in metalloprotein paramagnetic centers. This was done by implementation of standard two-dimensional NMR experiments adapted to take advantage of the enhanced relaxation rates of strongly hyperfine-shifted nuclei. The results show that complete proton assignments of the heme and axial ligands can be achieved, and that assignments of several strongly shifted protons from amino acids located close to the heme can also be made. Virtually all proton-bearing heme 13C resonances have been located, and additional 13C resonances from heme vicinity amino acids are also identified. These results represent an improvement over previous proton resonance assignment efforts that were predicated on the knowledge of specific assignments in the diamagnetic protein and relied on magnetization transfer experiments in heterogeneous solutions composed of mixtures of diamagnetic ferrocytochrome c and paramagnetic ferricytochrome c. Even with that more complicated procedure, complete heme proton assignments for ferricytochrome c have never been demonstrated by a single laboratory. The results presented here were achieved using a more generally applicable strategy with a solution of the uniformly oxidized protein, thereby eliminating the requirement of fast electron self-exchange, which is a condition that is frequently not met. PMID:8913622

  14. Electronic Structure and the Magnetic Hyperfine Interactions in Heme Unit of Metmyoglobin

    NASA Astrophysics Data System (ADS)

    Maharjan, N. B.; Badu, S. R.; Dubey, Archana; Scheicher, R. H.; Pink, R. H.; Chow, Lee; Schulte, A.; Saha, H. P.; Das, T. P.

    2008-03-01

    The ^14N and ^57mFe hyperfine interactions in the heme unit of metmyoglobin are available experimentally by electron-nuclear double resonance (ENDOR) and Mossbauer spectroscopic techniques. We have carried out electronic structure investigations on the heme system including the H2O and proximal imidazole ligands by the first-principles Hartree-Fock procedure and studied the magnetic hyperfine and nuclear quadrupole coupling constants for the ^57mFe nucleus and all the six ^14N nuclei on the four pyrrole and imidazole ligands as well as the ^17O nucleus on the H2O ligand. Comparison will be made with available experimental data [1, 2] and earlier theoretical investigations [3] by the approximate self-consistent charge Extended Huckel procedure. Results will also be presented for the optical frequencies and intensities from transitions between ligand-like and iron d-like states and the Fe-Nɛ vibrational frequency [1] G. Lang, Q. Rev. Biophys. 3, 1 (1970) [2] C.P. Scholes, R.A. Isaacson and G Feher, Biochim. Biophys. Acta 263,448(1972) [3] S.K. Mun, Jane C. Chang and T.P. Das J. Am. Chem. Soc. 101, 5562(1979)

  15. Hyperfine and spin-orbit dynamics in GaAs double quantum dots

    NASA Astrophysics Data System (ADS)

    Shulman, Michael; Nichol, John; Harvey, Shannon; Pal, Arijeet; Halperin, Bertrand; Umansky, Vladimir; Yacoby, Amir

    2015-03-01

    Semiconductor quantum dots provide a unique platform for single-particle physics and many-body quantum mechanics. In particular, understanding the dynamics of a single electron interacting with a nuclear spin bath is key to improving spin-based quantum information processing, since the hyperfine interaction limits the performance of many spin qubits. We probe the electron-nuclear interaction by measuring the splitting at the anti-crossing between the electron singlet (S) and m =1 triplet (T +) states in a GaAs double quantum dot. Using Landau-Zener sweeps, we find that the size of this splitting varies by more than an order of magnitude depending on the magnitude and direction of the external magnetic field. These results are consistent with a competition between the spin orbit interaction and the hyperfine interaction, even though the extracted spin orbit length is much larger than the size of the double quantum dot. We confirm these results by using Landau-Zener sweeps to measure the high-frequency correlations in the S-T + splitting that arise from the Larmor precession of the nuclei. These unexpected results have implications for improving the performance of spin-based quantum information processing, as well as improving our understanding of the central spin problem.

  16. Self-consistent calculation of hyperfine fields and adiabatic potential of impurities in iron

    NASA Astrophysics Data System (ADS)

    Kanamori, Junjiro; Akai, Hisazumi; Akai, Masako

    1984-01-01

    Hyperfine fields of impurities of the atomic number Z=1 56 at the substitutional site and those of light impurities of Z=1 9 at the interstitial sites in ferromagnetic iron are calculated by the KKR method adapted to the system containing a single impurity atom. The potential of the impurity atom is determined self-consistently by use of the local spin density functional formalism. The results for nonmagnetic sp valence impurities agree with those of the previous nonself-consistent calculation by Katayama-Yoshida, Terakura and Kanamori except for a few cases, confirming their theory of the systematic variation of hyperfine fields. The calculation for magnetic impurities of transition elements is presented for the first time in this paper. The calculations mentioned so far assume that impurities are situated at the center of each site. For the purpose of discussing the stability of the impurity positions, the change of the adiabatic potential due to displacements from the center is calculated by carrying out similar self-consistent calculations for off-center impurity positions. It is concluded that positive muon and some light impurities including boron will be displaced from the center when trapped in a vacancy.

  17. Pure quantum dephasing of a solid-state electron spin qubit in a large nuclear spin bath coupled by long-range hyperfine-mediated interactions

    NASA Astrophysics Data System (ADS)

    Cywiński, Łukasz; Witzel, Wayne M.; Das Sarma, S.

    2009-06-01

    We investigate decoherence due to pure dephasing of a localized spin qubit interacting with a nuclear spin bath. Although in the limit of a very large magnetic field the only decoherence mechanism is spectral diffusion due to dipolar flip-flops of nuclear spins, with decreasing field the hyperfine-mediated interactions between the nuclear spins become important. We take advantage of their long-range nature and resum the leading terms in an 1/N expansion of the decoherence time-evolution function ( N , being the number of nuclear spins interacting appreciably with the electron spin, is large). For the case of the thermal uncorrelated bath we show that our theory is applicable down to low magnetic fields ( ˜10mT for a large dot with N=106 ) allowing for comparison with recent experiments in GaAs quantum dot spin qubits. Within this approach we calculate the free induction decay and spin echo decoherence in GaAs and InGaAs as a function of the number of the nuclei in the bath (i.e., the quantum dot size) and the magnetic field. Our theory for free induction decay in a narrowed nuclear bath is shown to agree with the exact solution for decoherence due to hyperfine-mediated interaction which can be obtained when all the nuclei-electron coupling constants are identical. For the spin echo evolution we show that the dominant decoherence process at low fields is due to interactions between nuclei having significantly different Zeeman energies (i.e., nuclei of As and two isotopes of Ga in GaAs), and we compare our results with recent measurements of spin echo signal of a single spin confined in a GaAs quantum dot. For the same set of parameters we perform calculations of decoherence under various dynamical decoupling pulse sequences and predict the effect of these sequences in low- B regime in GaAs.

  18. Effect of particle size distribution on the structure, hyperfine, and magnetic properties of Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} nanopowders

    SciTech Connect

    Bhattacharjee, Kaustav; Das, G. C.; Pati, Satya P.; Das, D.

    2014-12-21

    Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} nano powders were synthesized by an auto combustion method and then heat treated at different temperatures in air for a fixed time. As a consequence, a distribution in particle size and strain was incorporated within the specimens, as estimated from the Rietveld refinement analysis of the powder x-ray diffraction data. The changes in the microstructure and crystal structure parameters were carefully extracted through the refinement analysis. Thermal annealing causes increment in the dispersion and mean of the size distribution. Reallocation of cations in the lattice sites occur as a consequence of the heat treatment which was manifested in their altered unit cell length (a), r.m.s. strain (〈ε{sup 2}〉{sup 1/2}), oxygen positional parameter (u), metal-oxygen bond lengths (R{sub OA} and R{sub OB}), and the band positions (ν{sub 1}and ν{sub 2}) in the vibrational spectroscopy. We also investigate the hyperfine and magnetic properties of the samples using different instrumental techniques (with different operating time scales) like Mössbauer spectroscopy, electron paramagnetic resonance spectroscopy, and superconducting quantum interference device magnetometry. Results show that the effect of particle size distribution was manifested in their hyperfine field distribution profile, paramagnetic resonance spectra, and magnetic anisotropy energy distribution profile. Co-existence of superparamagnetic and ferrimagnetic phase was recorded at room temperature in the samples when annealed at lower temperature. However, with increase in annealing temperature, the nature of the size distribution changes and ferrimagnetic ordering predominates for the larger size nanoparticles. Thus, the effect of particle size distribution on the structural, hyperfine, and magnetic properties of various Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} nanoparticles was investigated herein which hitherto has not been discussed in the literature.

  19. High-precision hyperfine structure measurement in slow atomic ion beams by collinear laser-rf double resonance

    SciTech Connect

    Amarjit Sen, Childs, W.J.; Goodman, L.S.

    1987-01-01

    A new collinear laser-ion beam apparatus for slow ions (1 to 1.5 keV) has been built for measuring the hyperfine structure of metastable levels of ions with laser-rf double resonance technique. Narrow linewidths of approx.60 kHz (FWHM) have been observed for the first time in such systems. As a first application the hyperfine structure of the 4f/sup 7/(/sup 8/S/sup 0/)5d /sup 9/D/sub J//sup 0/ metastable levels of /sup 151,153/Eu/sup +/ has been measured with high precision. 10 refs., 8 figs.

  20. Bi donor hyperfine state populations studied by optical transitions of donor bound excitons in enriched {sup 28}Si

    SciTech Connect

    Ilkhchy, K. Saeedi; Steger, M.; Thewalt, M. L. W.; Abrosimov, N.; Riemann, H.; Becker, P.; Pohl, H.-J.

    2013-12-04

    We report on the first optical studies of Bi donor bound excitons in {sup 28}Si, using absorption rather than emission spectroscopy, and a new noncontact photoconductivity method which has much higher sensitivity and spectral resolution than photoluminescence spectroscopy. Individual hyperfine components of this potential semiconductor qubit can be resolved under an applied magnetic field, and we find that strong nonresonant optical hyperpolarization towards both the I{sub z} = +9/2 and −9/2 hyperfine states can be observed, depending on the intensity of the above-gap excitation.

  1. Donor hyperfine Stark shift and the role of central-cell corrections in tight-binding theory.

    PubMed

    Usman, Muhammad; Rahman, Rajib; Salfi, Joe; Bocquel, Juanita; Voisin, Benoit; Rogge, Sven; Klimeck, Gerhard; Hollenberg, Lloyd L C

    2015-04-22

    Atomistic tight-binding (TB) simulations are performed to calculate the Stark shift of the hyperfine coupling for a single arsenic (As) donor in silicon (Si). The role of the central-cell correction is studied by implementing both the static and the non-static dielectric screenings of the donor potential, and by including the effect of the lattice strain close to the donor site. The dielectric screening of the donor potential tunes the value of the quadratic Stark shift parameter (η2) from -1.3 × 10(-3) µm(2) V(-2) for the static dielectric screening to -1.72 × 10(-3) µm(2) V(-2) for the non-static dielectric screening. The effect of lattice strain, implemented by a 3.2% change in the As-Si nearest-neighbour bond length, further shifts the value of η2 to -1.87 × 10(-3) µm(2) V(-2), resulting in an excellent agreement of theory with the experimentally measured value of -1.9 ± 0.2 × 10(-3) µm(2) V(-2). Based on our direct comparison of the calculations with the experiment, we conclude that the previously ignored non-static dielectric screening of the donor potential and the lattice strain significantly influence the donor wave function charge density and thereby leads to a better agreement with the available experimental data sets. PMID:25783758

  2. Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters.

    PubMed

    do Nascimento, Rafael R; Lima, Filipe C D A; Gonçalves, Marcos B; Errico, Leonardo A; Rentería, Mario; Petrilli, Helena M

    2015-04-01

    Structural and electronic properties of [C12H24S6X], [C13H26S6OX], and [C14H28S6OX] (X: Ag(+), Cd(2+)) crown thioether complexes were investigated within the framework of the density functional theory (DFT) using the projector augmented wave (PAW) method. The theoretical results were compared with time-differential perturbed γ-γ angular correlations (TDPAC) experiments reported in the literature using the (111)Ag→(111)Cd probe. In the case of X=Ag(+), a refinement of the structure was performed and the predicted equilibrium structures compared with available X-ray diffraction experimental data. Structural distortions induced by replacing Ag(+) with Cd(2+) were investigated as well as the electric-field gradient (EFG) tensor at the Cd(2+) sites. Our results suggest that the EFG at Cd(2+) sites corresponds to the Ag(+) coordination sphere structure, i.e., before the structural relaxations of the molecule with X=Cd(2+) are completed. The results are discussed in terms of the characteristics of the TDPAC (111)Ag→(111)Cd probe and the time window of the measurement, and provide an interesting tool with which to probe molecular relaxations. PMID:25814377

  3. Mössbauer effect and first principle calculations of the electronic structure and hyperfine interaction parameters of Hf2Fe

    NASA Astrophysics Data System (ADS)

    Belosevic-Cavor, Jelena; Koteski, Vasil; Concas, Giorgio; Cekic, Bozidar; Novakovic, Nikola; Spano, Giorgio

    2005-10-01

    A detailed theoretical study of the structure, electronic properties and the electric field gradients of the Hf2Fe intermetallic compound is presented. Using all-electron full-potential linearized augmented plane wave (FP-LAPW) formalism the equilibrium volume, bulk modulus and electric field gradients are calculated. The obtained results are compared with EFG values inferred from measurements performed using Mössbauer spectroscopy and the earlier reported time differential perturbed angular correlation (TDPAC) measurements. The lattice relaxation and the supercell calculations are found to be essential for the correct interpretation of the experimental results.

  4. Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency (17)O-Hyperfine EPR Spectroscopies and Density Functional Theory.

    PubMed

    Rapatskiy, Leonid; Ames, William M; Pérez-Navarro, Montserrat; Savitsky, Anton; Griese, Julia J; Weyhermüller, Thomas; Shafaat, Hannah S; Högbom, Martin; Neese, Frank; Pantazis, Dimitrios A; Cox, Nicholas

    2015-10-29

    Multifrequency pulsed EPR data are reported for a series of oxygen bridged (μ-oxo/μ-hydroxo) bimetallic manganese complexes where the oxygen is labeled with the magnetically active isotope (17)O (I = 5/2). Two synthetic complexes and two biological metallocofactors are examined: a planar bis-μ-oxo bridged complex and a bent, bis-μ-oxo-μ-carboxylato bridge complex; the dimanganese catalase, which catalyzes the dismutation of H2O2 to H2O and O2, and the recently identified manganese/iron cofactor of the R2lox protein, a homologue of the small subunit of the ribonuclotide reductase enzyme (class 1c). High field (W-band) hyperfine EPR spectroscopies are demonstrated to be ideal methods to characterize the (17)O magnetic interactions, allowing a magnetic fingerprint for the bridging oxygen ligand to be developed. It is shown that the μ-oxo bridge motif displays a small positive isotropic hyperfine coupling constant of about +5 to +7 MHz and an anisotropic/dipolar coupling of -9 MHz. In addition, protonation of the bridge is correlated with an increase of the hyperfine coupling constant. Broken symmetry density functional theory is evaluated as a predictive tool for estimating hyperfine coupling of bridging species. Experimental and theoretical results provide a framework for the characterization of the oxygen bridge in Mn metallocofactor systems, including the water oxidizing cofactor of photosystem II, allowing the substrate/solvent interface to be examined throughout its catalytic cycle. PMID:26225537

  5. Hyperfine fields of Fe in Nd2Fe14BandSm2Fe17N3

    NASA Astrophysics Data System (ADS)

    Akai, Hisazumi; Ogura, Masako

    2015-03-01

    High saturation magnetization of rare-earth magnets originates from Fe and the strong magnetic anisotropy stems from f-states of rare-earth elements such as Nd and Sm. Therefore the hyperfine fields of both Fe and rare-earth provide us with important pieces of information: Fe NMR enable us to detect site dependence of the local magnetic moment and magnetic anisotropy (Fe sites also contribute to the magnetic anisotropy) while rare-earth NQR directly give the information of electric field gradients (EFG) that are related to the shape of the f-electron cloud as well as the EFG produced by ligands. In this study we focus on the hyperfine fields of materials used as permanent magnets, Nd2Fe14BandSm2Fe17N3 from theoretical points of view. The detailed electronic structure together with the hyperfine interactions are discussed on the basis of the first-principles calculation. In particular, the relations between the observed hyperfine fields and the magnetic properties are studies in detail. The effects of doping of those materials by other elements such as Dy and the effects of N adding in Sm2Fe17N3 will be discussed. This work was supported by Elements Strategy Initiative Center for Magnetic Materials Project, the Ministry of Education, Culture, Sports, Science and Technology, Japan.

  6. Radiative decays of double heavy baryons in a relativistic constituent three-quark model including hyperfine mixing effects

    SciTech Connect

    Branz, Tanja; Faessler, Amand; Gutsche, Thomas; Lyubovitskij, Valery E.; Oexl, Bettina; Ivanov, Mikhail A.; Koerner, Juergen G.

    2010-06-01

    We study flavor-conserving radiative decays of double-heavy baryons using a manifestly Lorentz covariant constituent three-quark model. Decay rates are calculated and compared to each other in the full theory, keeping masses finite, and also in the heavy quark limit. We discuss in some detail hyperfine mixing effects.

  7. Rotational spectra, nuclear quadrupole hyperfine tensors, and conformational structures of the mustard gas simulent 2-chloroethyl ethyl sulfide

    NASA Astrophysics Data System (ADS)

    Tubergen, M. J.; Lesarri, A.; Suenram, R. D.; Samuels, A. C.; Jensen, J. O.; Ellzy, M. W.; Lochner, J. M.

    2005-10-01

    Rotational spectra have been recorded for both the 35Cl and 37Cl isotopic forms of two structural conformations of 2-chloroethyl ethyl sulfide (CEES). The rotational constants of the 35Cl and 37Cl isotopomers were used to identify the conformational isomers. A total of 236 hyperfine transitions have been assigned for 47 rotational transitions of the 35Cl isotope of a GGT conformer, and 146 hyperfine have been assigned for 37 rotational transitions of the 37Cl isotopomer. For the second conformer, a total of 128 (110) hyperfine and 30 (28) rotational transitions have also been assigned to the 35Cl ( 37Cl) isotopes of a TGT conformation. The extensive hyperfine splitting data, measured to high resolution with a compact Fourier transform microwave spectrometer, were used to determine both the diagonal and off-diagonal elements of the 35Cl and 37Cl nuclear quadrupole coupling tensors in the inertial tensor principal axis system. The experimental rotational constant data, as well as the 35Cl and 37Cl nuclear quadrupole coupling tensors, were compared to the results from 27 optimized ab initio (HF/6-311++G ∗∗ and MP2/6-311++G ∗∗) model structures.

  8. Observation of nuclear quadrupole hyperfine structure in the infrared spectrum of hydrogen iodide using a tunable-diode laser

    NASA Technical Reports Server (NTRS)

    Strow, L. L.

    1980-01-01

    Nuclear quadrupole hyperfine structure has been observed in the 1-0 vibration-rotation band of hydrogen iodide with a tunable-diode laser. The measured splittings agree well with microwave measurements of the HI molecule. Evidence for a slight change in the iodine nuclear quadrupole coupling constant from the ground to first excited vibrational state in hydrogen iodide was found.

  9. Hyperfine frequencies of 87Rb and 133Cs atoms in Xe gas

    NASA Astrophysics Data System (ADS)

    McGuyer, B. H.; Xia, T.; Jau, Y.-Y.; Happer, W.

    2011-09-01

    The microwave resonant frequencies of ground-state 87Rb and 133Cs atoms in Xe buffer gas are shown to have a relatively large nonlinear dependence on the Xe pressure, presumably because of RbXe or CsXe van der Waals molecules. The nonlinear shifts for Xe are opposite in sign to the previously measured shifts for Ar and Kr, even though all three gases have negative linear shifts. The Xe data show striking discrepancies with the previous theory for nonlinear shifts. Most of this discrepancy is eliminated by accounting for the spin-rotation interaction, γN·S, in addition to the hyperfine-shift interaction, δAI·S, in the molecules. To the limit of our experimental accuracy, the shifts of 87Rb and 133Cs in He, Ne, and N2 were linear with pressure.

  10. Enhanced hyperfine-induced spin dephasing in a magnetic field gradient

    NASA Astrophysics Data System (ADS)

    Beaudoin, Felix; Coish, William A.

    2013-03-01

    Magnetic field gradients are important for single-site addressability and electric-dipole spin resonance of electrons in quantum dots or in donor impurities. We show that these advantages are offset by a potential reduction in coherence time. Although the magnetic field appears uniform to the electron, it provides a non-uniform field for the nuclear-spin bath. This leads to a finite bath correlation time, preventing the full recovery of electron-spin coherence. We apply our model to single electron spins in quantum dots and single donor impurities, singlet-triplet spin qubits, and consider both free-induction decay and spin-echo. This mechanism can dominate over known dephasing sources due to nuclear dipole-dipole interactions and hyperfine flip-flops. This result is especially important for systems requiring large magnetic field gradients, including spin qubits coupled to superconducting stripline resonators. We acknowledge FRQNT, INTRIQ, NSERC and CIFAR for funding.

  11. Precision hyperfine structure spectroscopy of Be isotopes at SLOWRI prototype and prospects of SLOWRI at RIKEN

    SciTech Connect

    Wada, M.; Takamine, A.; Okada, K.; Sonoda, T.; Schury, P.; Kanai, Y.; Kojima, T. M.; Yamazaki, Y.; Yoshida, A.; Kubo, T.; Iimura, H.; Katayama, I.; Ohtani, S.; Wollnik, H.; Schuessler, H. A.

    2009-05-04

    Precision atomic spectroscopy experiments for Be isotopes have been carried out at the prototype universal slow RI-beam (SLOWRI) setup at RIKEN. Radioactive Be ions produced at 1 GeV were decelerated and thermlized in an RF-carpet ion guide. The thermalized ions were transferred to an ion trap where laser cooling was used to reduce the ion energy to the order of 1 {mu}eV. Laser microwave double resonance spectroscopy was performed for the hyperfine structure measurements of trapped and laser cooled {sup 7}Be{sup +} and {sup 11}Be{sup +} ions. Measurements of the S{sub 1/2}{yields}P{sub 1/2},P{sub 3/2} transition frequencies of {sup 7,9,10,11}Be{sup +} ions are also in progress. These results are briefly discussed. Future prospects for expanding the capability of SLOWRI is also discussed.

  12. Hyperfine splitting and the Zeeman effect in holographic heavy-light mesons

    SciTech Connect

    Herzog, Christopher P.; Stricker, Stefan A.; Vuorinen, Aleksi

    2010-08-15

    We inspect the mass spectrum of heavy-light mesons in deformed N=2 super Yang-Mills theory using the AdS/CFT correspondence. We demonstrate how some of the degeneracies of the supersymmetric meson spectrum can be removed upon breaking the supersymmetry, thus leading to the emergence of a hyperfine structure. The explicit SUSY breaking scenarios we consider involve on the one hand, tilting one of the two fundamental D7-branes inside the internal R{sup 6} space, and on the other hand, applying an external magnetic field on the (untilted) branes. The latter scenario leads to the well-known Zeeman effect, which we inspect for both weak and strong magnetic fields.

  13. Spin relaxation of a diffusively moving carrier in a random hyperfine field

    NASA Astrophysics Data System (ADS)

    Roundy, R. C.; Raikh, M. E.

    2014-11-01

    Relaxation, , of the average spin of a carrier in a course of hops over sites hosting random hyperfine fields is studied theoretically. In low dimensions, d =1 ,2 , the decay of average spin with time is nonexponential at all times. The origin of the effect is that for d =1 ,2 a typical random-walk trajectory exhibits numerous self-intersections. Multiple visits of the carrier to the same site accelerates the relaxation since the corresponding partial rotations of spin during these visits add up. Another consequence of self-intersections of the random-walk trajectories is that, in all dimensions, the average, , becomes sensitive to a weak magnetic field directed along z . Our analytical predictions are complemented by the numerical simulations of . The scenario of acceleration of spin relaxation due to returns applies also to the non-Markovian decoherence of a qubit surrounded by multiple fluctuators.

  14. Spin-valley qubit in nanostructures of monolayer semiconductors: Optical control and hyperfine interaction

    NASA Astrophysics Data System (ADS)

    Wu, Yue; Tong, Qingjun; Liu, Gui-Bin; Yu, Hongyi; Yao, Wang

    2016-01-01

    We investigate the optical control possibilities of spin-valley qubit carried by single electrons localized in nanostructures of monolayer TMDs, including small quantum dots formed by lateral heterojunction and charged impurities. The quantum controls are discussed when the confinement induces valley hybridization and when the valley hybridization is absent. We show that the bulk valley and spin optical selection rules can be inherited in different forms in the two scenarios, both of which allow the definition of spin-valley qubit with desired optical controllability. We also investigate nuclear spin-induced decoherence and quantum control of electron-nuclear spin entanglement via intervalley terms of the hyperfine interaction. Optically controlled two-qubit operations in a single quantum dot are discussed.

  15. High-Fidelity Quantum Logic Gates Using Trapped-Ion Hyperfine Qubits.

    PubMed

    Ballance, C J; Harty, T P; Linke, N M; Sepiol, M A; Lucas, D M

    2016-08-01

    We demonstrate laser-driven two-qubit and single-qubit logic gates with respective fidelities 99.9(1)% and 99.9934(3)%, significantly above the ≈99% minimum threshold level required for fault-tolerant quantum computation, using qubits stored in hyperfine ground states of calcium-43 ions held in a room-temperature trap. We study the speed-fidelity trade-off for the two-qubit gate, for gate times between 3.8  μs and 520  μs, and develop a theoretical error model which is consistent with the data and which allows us to identify the principal technical sources of infidelity. PMID:27541450

  16. Anisotropic contributions to the transferred hyperfine field studied using a field-induced spin-reorientation

    NASA Astrophysics Data System (ADS)

    Perry, Laura K.; Ryan, D. H.; Venturini, G.

    We report here a comparison between a field-driven spin-flop (TbMn6 Sn5.46In0.54) and a temperature-driven spin reorientation (TbMn6Sn6-x Gax) in order to demonstrate that the anisotropic contribution to Bhf at the Sn sites can be obtained through the moment reorientation and is independent of the driving force. We show that a complete 90° spin reorientation can be achieved at 300 K in an applied field of 0.57(3) T and that the changes in hyperfine field due to the anisotropic contribution exceed 45% at one of the Sn sites. Quantitative values for the anisotropic constant at the three Sn sites are obtained.

  17. Hyperfine splitting and the Zeeman effect in holographic heavy-light mesons

    NASA Astrophysics Data System (ADS)

    Herzog, Christopher P.; Stricker, Stefan A.; Vuorinen, Aleksi

    2010-08-01

    We inspect the mass spectrum of heavy-light mesons in deformed N=2 super Yang-Mills theory using the AdS/CFT correspondence. We demonstrate how some of the degeneracies of the supersymmetric meson spectrum can be removed upon breaking the supersymmetry, thus leading to the emergence of a hyperfine structure. The explicit SUSY breaking scenarios we consider involve on the one hand, tilting one of the two fundamental D7-branes inside the internal R6 space, and on the other hand, applying an external magnetic field on the (untilted) branes. The latter scenario leads to the well-known Zeeman effect, which we inspect for both weak and strong magnetic fields.

  18. Precise measurements of hyperfine components in the spectrum of molecular iodine

    SciTech Connect

    Sansonetti, C.J.

    1996-05-01

    Absolute wave numbers with a typical uncertainty of 1 MHz (95% confidence) were measured for 102 hyperfine-structure components of {sup 127}I{sub 2}. The data cover the range 560-656 nm, with no gaps over 50 cm{sup -1}. The spectra were observed using Doppler-free frequency modulation spectroscopy with tunable cw laser. The laser was locked to selected iodine components and its wave number measured with a high precision Fabry-Perot wavemeter. Accuracy is confirmed by good agreement of 9 of the lines with previous results from other laboratories. These measurements provide a well-distributed set of precise reference lines for this spectral region.

  19. Calculation of Radiative Corrections to Hyperfine Splitting in p3/2 States

    SciTech Connect

    Sapirstein, J; Cheng, K T

    2008-07-15

    A recent calculation of the one-loop radiative correction to hyperfine splitting (hfs) of p{sub 1/2} states that includes binding corrections to all orders is extended to p{sub 3/2} states. Nuclear structure plays an essentially negligible role for such states, which is highly advantageous, as difficulties in controlling the Bohr-Weisskopf effect complicate the isolation of QED contributions for both s{sub 1/2} and p{sub 1/2} states. Three cases are studied. We first treat the hydrogen isoelectronic sequence, which is completely nonperturbative in Z{alpha} for high Z. Secondly the lowest lying p{sub 3/2} states of the neutral alkalis are treated, and finally lithium-like bismuth, where extensive theoretical and experimental studies of the hfs of 2s and 2p{sub 1/2} states have been made, is addressed.

  20. Anomalous magnetic behaviour of zinc and chromium ferrites without any hyperfine splitting

    NASA Astrophysics Data System (ADS)

    Pandey, B.; Verma, H. C.

    2008-04-01

    Two groups of ferrite namely zinc ferrite and chromium ferrite were synthesized by citrate precursor route in the size range of 8 to 35 nm. We have studied the structural and magnetic behaviour of these ferrites using X-ray diffraction (XRD), vibrating sample magnetometer (VSM) and Mössbauer spectroscopic techniques. Our studies show that the nanocrystalline ferrites interact with the hand magnet strongly and give large magnetization in the VSM measurement. The maximum magnetization in the samples sensitively depends on the particle size of synthesized ferrites. We observed as large as 28 Am2/kg of magnetization in the zinc ferrite nanoparticles while that in chromium ferrite is around 11 Am2/kg. In spite of the large magnetization in the zinc ferrite nanoparticles we did not observe any hyperfine splitting even down to 12 K of temperature. Similar behaviour is also observed for chromium ferrite down to 16 K.

  1. Relativistic many-body investigation of hyperfine interactions in excited S states of alkali metals: Francium and potassium

    SciTech Connect

    Owusu, A.; Dougherty, R.W.; Gowri, G.; Das, T.P.; Andriessen, J.

    1997-07-01

    To enhance the current understanding of mechanisms contributing to magnetic hyperfine interactions in excited states of atomic systems, in particular, alkali-metal atom systems, the hyperfine fields in the excited 5{sup 2}S{sub 1/2}{endash}8{sup 2}S{sub 1/2} states of potassium and 8{sup 2}S{sub 1/2}{endash}12{sup 2}S{sub 1/2} states of francium atoms have been studied using the relativistic linked-cluster many-body perturbation procedure. The net theoretical values of the hyperfine fields for the excited states studied are in excellent agreement with available experimental data for both atoms. There is a significant decrease in importance of the correlation contribution in going from the ground state to the excited states, the correlation contributions as ratios of the direct contribution decreasing rapidly as one moves to the higher excited states. However, the contribution from the exchange core polarization (ECP) effect is nearly a constant fraction of the direct effect for all the excited states considered. Physical explanations are offered for the observed trends in the contributions from the different mechanisms. A comparison is made of the different contributing effects to the hyperfine fields in potassium and francium to those in the related system, rubidium, studied earlier. Extrapolating from our results to the highly excited states of alkali-metal atoms, referred to as the Rydberg states, it is concluded that in addition to the direct contribution from the excited valence electron to the hyperfine fields, a significant contribution is expected from the ECP effect arising from the influence of exchange interactions between electrons in the valence and core states. {copyright} {ital 1997} {ital The American Physical Society}

  2. Absence of the hyperfine magnetic field at the Ru site in ferromagnetic rare-earth intermetallics

    NASA Astrophysics Data System (ADS)

    Coffey, D.; Demarco, M.; Ho, P. C.; Maple, M. B.; Sayles, T.; Lynn, J. W.; Huang, Q.; Toorongian, S.; Haka, M.

    2010-05-01

    The Mössbauer effect (ME) is frequently used to investigate magnetically ordered systems. One usually assumes that the magnetic order induces a hyperfine magnetic field, Bhyperfine , at the ME active site. This is the case in the ruthenates, where the temperature dependence of Bhyperfine at R99u sites tracks the temperature dependence of the ferromagnetic or antiferromagnetic order. However this does not happen in the rare-earth intermetallics, GdRu2 and HoRu2 . Specific heat, magnetization, magnetic susceptibility, Mössbauer effect, and neutron diffraction have been used to study the nature of the magnetic order in these materials. Both materials are found to order ferromagnetically at 83.1 and 15.3 K, respectively. Despite the ferromagnetic order of the rare-earth moments in both systems, there is no evidence of a correspondingly large Bhyperfine in the Mössbauer spectrum at the Ru site. Instead the measured spectra consist of a narrow peak at all temperatures which points to the absence of magnetic order. To understand the surprising absence of a transferred hyperfine magnetic field, we carried out ab initio calculations which show that spin polarization is present only on the rare-earth site. The electron spin at the Ru sites is effectively unpolarized and, as a result, Bhyperfine is very small at those sites. This occurs because the 4d Ru electrons form broad conduction bands rather than localized moments. These 4d conduction bands are polarized in the region of the Fermi energy and mediate the interaction between the localized rare-earth moments.

  3. Hyperfine Interactions in the Heavy-Fermion Superconductor UBe13: 9Be NMR Studies

    NASA Astrophysics Data System (ADS)

    Tou, Hideki; Tsugawa, Norihiko; Sera, Masafumi; Harima, Hisatomo; Haga, Yoshinori; Ōnuki, Yoshichika

    2007-02-01

    9Be NMR measurements have been performed for a single crystal UBe13 with Tc≈ 0.86 K. For an applied field parallel to [001] direction, we observed a well-split 9Be NMR line with the sharp line-width of ≈10 Oe, guaranteeing the high-quality of the single crystal from the microscopic viewpoint. We also calculated the electric field gradient (9EFG) tensor at Be(II) site using the band-structure calculation based on an FLAPW-LDA method. From the field-angle dependence of 9Be-NMR spectra together with the result of the band-structure calculation, we identified the 9EFG and 9Be Knight shift tensors. The Knight shift of UBe13 is enhanced by a factor of hundreds compared to that of a pure Be metal, suggesting the local spin density at Be 2s and 2 p orbitals is enhanced through the hybridization with 5 f electrons. The isotropic and anisotropic hyperfine fields are obtained as Aiso≈ 436 Oe/μB, (As1,As2,As3)≈(192,44,-236) Oe/μB. The anisotropic part can be explained by the spin-dipolar field attributed to the local-spin-density at Be 2 p orbital, and the 2 p orbital perpendicular to the mirror plane [for example 2 px for Be(IIA)] contributes mainly to the conduction band. On the other hand, the isotropic part mainly originates from the core polarization hyperfine field of the Be s shell due to the unpaired Be 2 p electrons. The present results give direct evidence that the Be 2 p orbital is responsible for conduction bands.

  4. Hyperfine structure and Zeeman tuning of the A {sup 2}PI-X {sup 2}SIGMA{sup +}(0,0) band system of the odd isotopologue of strontium monofluoride {sup 87}SrF

    SciTech Connect

    Le, Anh T.; Wang Hailing; Steimle, Timothy C.

    2009-12-15

    The low-rotational lines of the A {sup 2}PI-X {sup 2}SIGMA{sup +}(0,0) band system of the odd isotopologue of strontium monofluoride, {sup 87}SrF, were recorded and analyzed. The {sup 87}Sr(I=9/2) magnetic hyperfine interaction is significant only in the |OMEGA|=1/2 spin-orbit component of the A {sup 2}PI state. Optical transitions appropriate for monitoring ultracold samples of {sup 87}SrF are identified. The determined fine-structure parameters were used to predict the anisotropic magnetic g factor, g{sub l}, for the X {sup 2}SIGMA{sup +}(v=0) state. The g factors were used to predict the magnetic tuning of the N=0 (+parity) and N=1 (-parity) levels of the X {sup 2}SIGMA{sup +}(v=0) state. A comparison to spectroscopic parameters for the {sup 88}SrF isotopologue is given.

  5. Hyperfine structure in 229gTh3+ as a probe of the 229gTh→ 229mTh nuclear excitation energy.

    PubMed

    Beloy, K

    2014-02-14

    We identify a potential means to extract the 229gTh→ 229mTh nuclear excitation energy from precision microwave spectroscopy of the 5F(5/2,7/2) hyperfine manifolds in the ion 229gTh3+. The hyperfine interaction mixes this ground fine structure doublet with states of the nuclear isomer, introducing small but observable shifts to the hyperfine sublevels. We demonstrate how accurate atomic structure calculations may be combined with the measurement of the hyperfine intervals to quantify the effects of this mixing. Further knowledge of the magnetic dipole decay rate of the isomer, as recently reported, allows an indirect determination of the nuclear excitation energy. PMID:24580690

  6. Polarized {sup 3}He{sup −} ion source with hyperfine state selection

    SciTech Connect

    Dudnikov, V.; Morozov, V.; Dudnikov, A.

    2015-04-08

    High beam polarization is essential to the scientific productivity of a collider. Polarized {sup 3}He ions are an essential part of the nuclear physics programs at existing and future ion-ion and electron-ion colliders such as BNL's RHIC and eRHIC and JLab's ELIC. Ion sources with performance exceeding that achieved today are a key requirement for the development of these next generation high-luminosity high-polarization colliders. The development of high-intensity high-brightness arc-discharge ion sources at the Budker Institute of Nuclear Physics (BINP) has opened up an opportunity for realization of a new type of a polarized {sup 3}He{sup −} ion source. This report discusses a polarized {sup 3}He{sup −} ion source based on the large difference of extra-electron auto-detachment lifetimes of the different {sup 3}He{sup −} ion hyperfine states. The highest momentum state of 5/2 has the largest lifetime of τ ∼ 350 µs while the lower momentum states have lifetimes of τ ~ 10 µs. By producing {sup 3}He{sup −} ion beam composed of only the |5/2, ±5/2> hyperfine states and then quenching one of the states by an RF resonant field, {sup 3}He{sup −} beam polarization of 90% can be achieved. Such a method of polarized {sup 3}He{sup −} production has been considered before; however, due to low intensities of the He{sup +} ion sources existing at that time, it was not possible to produce any interesting intensity of polarized {sup 3}He{sup −} ions. The high-brightness arc-discharge ion source developed at BINP can produce a high-brightness {sup 3}He{sup +} beam with an intensity of up to 2 A allowing for selection of up to ∼1-4 mA of {sup 3}He{sup −} ions with ∼90% polarization. The high gas efficiency of an arc-discharge source is important due to the high cost of {sup 3}He gas. Some features of such a PIS as well as prototype designs are considered. An integrated {sup 3}He{sup −} ion source design providing high beam polarization could be

  7. The β-phosphorus hyperfine coupling constant in nitroxides: 6. Solvent effects in non-cyclic nitroxides.

    PubMed

    Audran, Gérard; Bosco, Lionel; Nkolo, Paulin; Bikanga, Raphael; Brémond, Paul; Butscher, Teddy; Marque, Sylvain R A

    2016-04-12

    In two recent articles (Org. Biomol. Chem., 2015 and 2016), we showed that changes in the phosphorus hyperfine coupling constant aP at position β in β-phosphorylated nitroxides can be dramatic. Such changes were applied to the titration of water in organic solvents and conversely of organic solvents in water. One of the molecules tested was a non-cyclic nitroxide meaning that a thorough investigation of the solvent effect on the EPR hyperfine coupling constant is timely due. In this article, we show that the aP of persistent non-cyclic β-phosphorylated nitroxides decrease with the normalized polarity Reichardt's constant E(N)T. The Koppel-Palm and Kalmet-Abboud-Taft relationships were applied to gain deeper insight into the effects influencing aN and aP: polarity/polarizability, hydrogen bond donor properties, and the structuredness of the cybotactic region. PMID:26986555

  8. Spectrally resolved hyperfine interactions between polaron and nuclear spins in organic light emitting diodes: Magneto-electroluminescence studies

    NASA Astrophysics Data System (ADS)

    Crooker, S. A.; Liu, F.; Kelley, M. R.; Martinez, N. J. D.; Nie, W.; Mohite, A.; Nayyar, I. H.; Tretiak, S.; Smith, D. L.; Ruden, P. P.

    2014-10-01

    We use spectrally resolved magneto-electroluminescence (EL) measurements to study the energy dependence of hyperfine interactions between polaron and nuclear spins in organic light-emitting diodes. Using layered devices that generate bright exciplex emission, we show that the increase in EL emission intensity I due to small applied magnetic fields of order 100 mT is markedly larger at the high-energy blue end of the EL spectrum (ΔI/I ˜ 11%) than at the low-energy red end (˜4%). Concurrently, the widths of the magneto-EL curves increase monotonically from blue to red, revealing an increasing hyperfine coupling between polarons and nuclei and directly providing insight into the energy-dependent spatial extent and localization of polarons.

  9. Searching for an Oscillating Massive Scalar Field as a Dark Matter Candidate Using Atomic Hyperfine Frequency Comparisons

    NASA Astrophysics Data System (ADS)

    Hees, A.; Guéna, J.; Abgrall, M.; Bize, S.; Wolf, P.

    2016-08-01

    We use 6 yrs of accurate hyperfine frequency comparison data of the dual rubidium and caesium cold atom fountain FO2 at LNE-SYRTE to search for a massive scalar dark matter candidate. Such a scalar field can induce harmonic variations of the fine structure constant, of the mass of fermions, and of the quantum chromodynamic mass scale, which will directly impact the rubidium/caesium hyperfine transition frequency ratio. We find no signal consistent with a scalar dark matter candidate but provide improved constraints on the coupling of the putative scalar field to standard matter. Our limits are complementary to previous results that were only sensitive to the fine structure constant and improve them by more than an order of magnitude when only a coupling to electromagnetism is assumed.

  10. Searching for an Oscillating Massive Scalar Field as a Dark Matter Candidate Using Atomic Hyperfine Frequency Comparisons.

    PubMed

    Hees, A; Guéna, J; Abgrall, M; Bize, S; Wolf, P

    2016-08-01

    We use 6 yrs of accurate hyperfine frequency comparison data of the dual rubidium and caesium cold atom fountain FO2 at LNE-SYRTE to search for a massive scalar dark matter candidate. Such a scalar field can induce harmonic variations of the fine structure constant, of the mass of fermions, and of the quantum chromodynamic mass scale, which will directly impact the rubidium/caesium hyperfine transition frequency ratio. We find no signal consistent with a scalar dark matter candidate but provide improved constraints on the coupling of the putative scalar field to standard matter. Our limits are complementary to previous results that were only sensitive to the fine structure constant and improve them by more than an order of magnitude when only a coupling to electromagnetism is assumed. PMID:27541455

  11. Spectrally resolved hyperfine interactions between polaron and nuclear spins in organic light emitting diodes: Magneto-electroluminescence studies

    SciTech Connect

    Crooker, S. A.; Kelley, M. R.; Martinez, N. J. D.; Nie, W.; Mohite, A.; Nayyar, I. H.; Tretiak, S.; Smith, D. L.; Liu, F.; Ruden, P. P.

    2014-10-13

    We use spectrally resolved magneto-electroluminescence (EL) measurements to study the energy dependence of hyperfine interactions between polaron and nuclear spins in organic light-emitting diodes. Using layered devices that generate bright exciplex emission, we show that the increase in EL emission intensity I due to small applied magnetic fields of order 100 mT is markedly larger at the high-energy blue end of the EL spectrum (ΔI/I ∼ 11%) than at the low-energy red end (∼4%). Concurrently, the widths of the magneto-EL curves increase monotonically from blue to red, revealing an increasing hyperfine coupling between polarons and nuclei and directly providing insight into the energy-dependent spatial extent and localization of polarons.

  12. Observation of hyperfine structure of D022-Mn3‑ x Fe x Ga by Mössbauer effect

    NASA Astrophysics Data System (ADS)

    Koeba, Akira; Shima, Toshiyuki; Doi, Masaaki

    2016-07-01

    In this work, to obtain the design guideline for a magnet made of a Mn-based alloy, Mn3‑ x Fe x Ga alloys were prepared by arc melting and the magnetic state of Fe in the alloys and hyperfine structure were investigated on the basis of the Mössbauer effect. As a result, D022-Mn2.2Fe0.5Ga alloys were obtained by annealing at 350 °C for 2 days. From the Mössbauer spectrum of Mn2.2Fe0.5Ga, it was clear that Fe replaced Mn in the Mn II site of the D022 structure. In addition, it was also found that the hyperfine field of Fe is extremely lower in the Mn II site than in the Mn I site.

  13. Hyperfine structure effects in Doppler-broadening thermometry on water vapor at 1.4 μm

    NASA Astrophysics Data System (ADS)

    Domenica De Vizia, Maria; Odintsova, Tatyana; Gianfrani, Livio

    2016-04-01

    This article builds upon a previous work dealing with the budget of uncertainties associated to our recent determination of the Boltzmann constant by means of Doppler broadening thermometry. We report on the outcomes of theoretical calculations and numerical simulations aimed to precisely quantify the influence of the unresolved hyperfine structure of a given ortho component of the \\text{H}218 O spectrum at 1.4 μm on the measurement of the Doppler width of the line itself. We have found that, if the hyperfine structure of the {{4}4,1}\\to {{4}4,0} line of the {ν1}+{ν3} band was ignored, the spectroscopic measurement of the Boltzmann constant would be affected by a relative systematical deviation of 4\\cdot {{10}-8} .

  14. Local hyperfine field vector of positive muon in mono-domain single crystal of antiferromagnetic La2CuO4

    NASA Astrophysics Data System (ADS)

    Torikai, E.; Ishihara, H.; Nagamine, K.; Kitazawa, H.; Tanaka, I.; Kojima, H.; Sulaiman, S. B.; Srinivas, S.; Das, T. P.

    1993-03-01

    By using a monodomain single crystal La2CuO4 grown by the travelling solvent floating zone method, the strength and direction of the local hyperfine field vector at positive muon sites were determined. Combining with the μ+ location determined separately, we found the importance of the local hyperfine field contributions with dipolar symmetry as well as the distant dipolar field from surrounding point dipoles of Cu atomic moments.

  15. Does the temperature dependence at constant volume of the hyperfine field of heavy impurities in ferromagnetic metals depend explicitly upon the amplitude of lattice vibrations?

    NASA Astrophysics Data System (ADS)

    Riedi, P. C.; Webber, G. D.

    1983-12-01

    Lattice dynamics seem to have little effect on the temperature dependence of the hyperfine field of pure iron and nickel and of most impurities in these metals but it is shown that Au in iron may be an exception to this rule. The hyperfine fields of other heavy impurities ( FeRu, FeIr, NiPt) were found to have a normal temperature dependence.

  16. Hyperfine structures and Landé gJ-factors for n=2 states in beryllium-, boron-, carbon-, and nitrogen-like ions from relativistic configuration interaction calculations

    NASA Astrophysics Data System (ADS)

    Verdebout, S.; Nazé, C.; Jönsson, P.; Rynkun, P.; Godefroid, M.; Gaigalas, G.

    2014-09-01

    Energy levels, hyperfine interaction constants, and Landé gJ-factors are reported for n=2 states in beryllium-, boron-, carbon-, and nitrogen-like ions from relativistic configuration interaction calculations. Valence, core-valence, and core-core correlation effects are taken into account through single and double-excitations from multireference expansions to increasing sets of active orbitals. A systematic comparison of the calculated hyperfine interaction constants is made with values from the available literature.

  17. Constituent quark masses obtained from hadron masses with contributions of Fermi-Breit and Glozman-Riska hyperfine interactions

    SciTech Connect

    Borka Jovanovic, V.; Borka, D.; Ignjatovic, S. R.; Jovanovic, P.

    2010-12-01

    We use the color-spin and flavor-spin interaction Hamiltonians with SU(3) flavor symmetry breaking to obtain meson and baryon mass formulas. Adjusting these masses with experimental masses we determine the constituent quark masses. We discuss the constituent quark masses obtained from meson and baryon mass fits. The results for constituent quark masses are very similar in the case of two different phenomenological models: Fermi-Breit and Glozman-Riska hyperfine interactions.

  18. First principles density functional calculation of magnetic moment and hyperfine fields of dilute transition metal impurities in Gd host

    NASA Astrophysics Data System (ADS)

    Mohanta, S. K.; Mishra, S. N.; Srivastava, S. K.

    2014-04-01

    We present first principles calculations of electronic structure and magnetic properties of dilute transition metal (3d, 4d and 5d) impurities in a Gd host. The calculations have been performed within the density functional theory using the full potential linearized augmented plane wave technique and the GGA+U method. The spin and orbital contributions to the magnetic moment and the hyperfine fields have been computed. We find large magnetic moments for 3d (Ti-Co), 4d (Nb-Ru) and 5d (Ta-Os) impurities with magnitudes significantly different from the values estimated from earlier mean field calculation [J. Magn. Magn. Mater. 320 (2008) e446-e449]. The exchange interaction between the impurity and host Gd moments is found to be positive for early 3d elements (Sc-V) while in all other cases an anti-ferromagnetic coupling is observed. The trends for the magnetic moment and hyperfine field of d-impurities in Gd show qualitative difference with respect to their behavior in Fe, Co and Ni. The calculated total hyperfine field, in most cases, shows excellent agreement with the experimental results. A detailed analysis of the Fermi contact hyperfine field has been made, revealing striking differences for impurities having less or more than half filled d-shell. The impurity induced perturbations in host moments and the change in the global magnetization of the unit cell have also been computed. The variation within each of the d-series is found to correlate with the d-d hybridization strength between the impurity and host atoms.

  19. Construction of the energy matrix for complex atoms. Part V: Electrostatically correlated spin-orbit and electrostatically correlated hyperfine interactions

    NASA Astrophysics Data System (ADS)

    Elantkowska, Magdalena; Ruczkowski, Jarosław; Dembczyński, Jerzy

    2016-02-01

    The continuation of the previous series of papers related to the construction of the energy matrix for complex atoms is presented. The contributions from the second-order perturbation theory concerning electrostatically correlated spin-orbit interactions (CSO), as well as electrostatically correlated hyperfine interactions (CHFS) to the atomic structure of nlN, nlNn1l1^{N_1} and nlNn1l1^{N_1}n2l2^{N_2} configurations, are considered. This theory assumes that the electron excitation n0l0→ nl affects spin-orbit splitting and magnetic dipole and electric quadrupole hyperfine structure in the same way which will be discussed below. Part I of the series presented, in general terms, a method allowing the analysis of complex electronic systems. Parts II, III and IV provided a description of an electrostatic interaction up to second-order perturbation theory; they constitute the basis for the design of an efficient computer program package for large-scale calculations of accurate wave functions. Analyses presented in the entire series of our papers clearly demonstrate that obtaining the precise wave functions is impossible without considering the contribution from the second-order effects into fine and hyperfine atomic structure.

  20. Theory of hyperfine interactions in potassium and Sc2+sion:Trends in systems isoelectronic with potassium

    NASA Astrophysics Data System (ADS)

    Owusu, Alfred; Yuan, Xing; Panigrahy, S. N.; Dougherty, R. W.; Das, T. P.; Andriessen, J.

    1997-04-01

    A first-principles relativistic many-body investigation of magnetic hyperfine fields has been carried out for the ground states 4 2 S1/2 of the alkali atom K and doubly charged ion Sc2+ completing the investigation over the three members of the isoelectronic series K, Ca+ , and Sc2+ with a single valence electron in the 4s state, since Ca+ had been investigated by us previously. This allows one to study both the nature of agreement with experiment over this series as the charge increases and the trends in the contributions from the major mechanisms responsible for the hyperfine fields in these systems. The calculated magnetic hyperfine fields in tesla for K, Ca+ , and Sc2+ are 56.81, 135.90, and 239.29, respectively. These agree very well with the measured values of 58.02 T for K and 140.30 T for Ca+ . No experimental data are available for the Sc2+ system. The exchange core polarization (ECP) and correlation contributions, as fractions of the valence contribution, are found to decrease rapidly as one goes to systems with higher ionic charges, the decrease being more drastic for correlation effects. The trend of the ratios of ECP and correlation contributions to the valence contribution for both K and Sc2+ were compared with those calculated for the neighboring alkali-metal systems, sodium and rubidium. The physical explanations for the results and the observed trends in the contributions from the different mechanisms are discussed.

  1. High precision measurements of hyperfine structure in Tm II, N/sub 2//sup +/ and Sc II

    SciTech Connect

    Mansour, N.B.; Dinneen, T.P.; Young, L.

    1988-01-01

    We have applied the technique of collinear fast-ion-beam laser spectroscopy to measure the hyperfine structure (hfs) in Sc II, Tm II and N/sub 2//sup +/. Laser induced fluorescence was observed from a 50 keV ion beam which was superimposed with the output of an actively stabilized ring dye laser (rms bandwidth <1 MHz). Hyperfine measurements were made in the metastable 3d/sup 2/ and the excited 3d4p configuration of Sc II and in the 4f/sup 13/6s and 4f/sup 13/5d configurations of the Tm II. The fine and hyperfine structure of N/sub 2//sup +/ has been observed in the (0,1) and (1,2) band of B/sup 2/..sigma../sub u//sup +//minus/X/sup 2/..sigma../sub g//sup +/ system. Higher resolution measurements of the metastable 3d/sup 2/ configuration in Sc II were also made by laser-rf double resonance. The experimental results will be compared with those obtained by multiconfiguration Hartree-Fock ab-initio calculations. 15 refs., 4 figs., 5 tabs.

  2. Combined effect of coherent Z exchange and the hyperfine interaction in the atomic parity-nonconserving interaction

    SciTech Connect

    Johnson, W.R.; Safronova, M.S.; Safronova, U.I.

    2003-06-01

    The nuclear spin-dependent parity-nonconserving (PNC) interaction arising from a combination of the hyperfine interaction and the coherent, spin-independent, PNC interaction from Z exchange is evaluated using many-body perturbation theory. For the 6s{sub 1/2}-7s{sub 1/2} transition in {sup 133}Cs, we obtain a result that is about 40% smaller than that found previously by Bouchiat and Piketty [Phys. Lett. B 269, 195 (1991)]. Applying this result to {sup 133}Cs leads to an increase in the experimental value of nuclear anapole moment and exacerbates differences between constraints on PNC meson coupling constants obtained from the Cs anapole moment and those obtained from other nuclear parity violating experiments. Nuclear spin-dependent PNC dipole matrix elements, including contributions from the combined weak-hyperfine interaction, are also given for the 7s{sub 1/2}-8s{sub 1/2} transition in {sup 211}Fr and for transitions between ground-state hyperfine levels in K, Rb, Cs, Ba{sup +}, Au, Tl, Fr, and Ra{sup +}.

  3. Hyperfine and Nuclear Quadrupole Tensors of Nitrogen Donors in the QA Site of Bacterial Reaction Centers: Correlation of the Histidine Nδ Tensors with Hydrogen Bond Strength

    PubMed Central

    2015-01-01

    X- and Q-band pulsed EPR spectroscopy was applied to study the interaction of the QA site semiquinone (SQA) with nitrogens from the local protein environment in natural abundance 14N and in 15N uniformly labeled photosynthetic reaction centers of Rhodobacter sphaeroides. The hyperfine and nuclear quadrupole tensors for His-M219 Nδ and Ala-M260 peptide nitrogen (Np) were estimated through simultaneous simulation of the Q-band 15N Davies ENDOR, X- and Q-band 14,15N HYSCORE, and X-band 14N three-pulse ESEEM spectra, with support from DFT calculations. The hyperfine coupling constants were found to be a(14N) = 2.3 MHz, T = 0.3 MHz for His-M219 Nδ and a(14N) = 2.6 MHz, T = 0.3 MHz for Ala-M260 Np. Despite that His-M219 Nδ is established as the stronger of the two H-bond donors, Ala-M260 Np is found to have the larger value of a(14N). The nuclear quadrupole coupling constants were estimated as e2Qq/4h = 0.38 MHz, η = 0.97 and e2Qq/4h = 0.74 MHz, η = 0.59 for His-M219 Nδ and Ala-M260 Np, respectively. An analysis of the available data on nuclear quadrupole tensors for imidazole nitrogens found in semiquinone-binding proteins and copper complexes reveals these systems share similar electron occupancies of the protonated nitrogen orbitals. By applying the Townes–Dailey model, developed previously for copper complexes, to the semiquinones, we find the asymmetry parameter η to be a sensitive probe of the histidine Nδ–semiquinone hydrogen bond strength. This is supported by a strong correlation observed between η and the isotropic coupling constant a(14N) and is consistent with previous computational works and our own semiquinone-histidine model calculations. The empirical relationship presented here for a(14N) and η will provide an important structural characterization tool in future studies of semiquinone-binding proteins. PMID:25026433

  4. Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts

    SciTech Connect

    Aquino, Fredy W.; Pritchard, Ben; Autschbach, Jochen

    2012-02-14

    A method is reported by which calculated hyperfine coupling constants (HFCCs) and paramagnetic NMR (pNMR) chemical shifts can be analyzed in a chemically intuitive way by decomposition into contributions from localized molecular orbitals (LMOs). A new module for density functional calculations with nonhybrid functionals, global hybrids, and range-separated hybrids, utilizing the two-component relativistic zeroth-order regular approximation (ZORA), has been implemented in the parallel open-source NWChem quantum chemistry package. Benchmark results are reported for a test set of few-atom molecules with light and heavy elements. Finite nucleus effects on ¹⁹⁹Hg HFCCs are shown to be on the order of -11 to -15%. A proof of concept for the LMO analysis is provided for the metal and fluorine HFCCs of TiF₃ and NpF₆. Calculated pNMR chemical shifts are reported for the 2-methylphenyl-t-butylnitroxide radical and for five cyclopentadienyl (Cp) sandwich complexes with 3d metals. Nickelocene and vanadocene carbon pNMR shifts are analyzed in detail, demonstrating that the large carbon pNMR shifts calculated as +1540 for Ni (exptl.: +1514) and -443 for V (exptl.: -510) are caused by different spin-polarization mechanisms. For Ni, Cp to Ni π back-donation dominates the result, whereas for vanadocene, V to Cp σ donation with relaxation of the carbon 1s shells can be identified as the dominant mechanism.

  5. Singlet-to-triplet interconversion using hyperfine as well as ferromagnetic fringe fields.

    PubMed

    Wohlgenannt, M; Flatté, M E; Harmon, N J; Wang, F; Kent, A D; Macià, F

    2015-06-28

    Until recently the important role that spin-physics ('spintronics') plays in organic light-emitting devices and photovoltaic cells was not sufficiently recognized. This attitude has begun to change. We review our recent work that shows that spatially rapidly varying local magnetic fields that may be present in the organic layer dramatically affect electronic transport properties and electroluminescence efficiency. Competition between spin-dynamics due to these spatially varying fields and an applied, spatially homogeneous magnetic field leads to large magnetoresistance, even at room temperature where the thermodynamic influences of the resulting nuclear and electronic Zeeman splittings are negligible. Spatially rapidly varying local magnetic fields are naturally present in many organic materials in the form of nuclear hyperfine fields, but we will also review a second method of controlling the electrical conductivity/electroluminescence, using the spatially varying magnetic fringe fields of a magnetically unsaturated ferromagnet. Fringe-field magnetoresistance has a magnitude of several per cent and is hysteretic and anisotropic. This new method of control is sensitive to even remanent magnetic states, leading to different conductivity/electroluminescence values in the absence of an applied field. We briefly review a model based on fringe-field-induced polaron-pair spin-dynamics that successfully describes several key features of the experimental fringe-field magnetoresistance and magnetoelectroluminescence. PMID:25987575

  6. Hyperfine coupling and spin polarization in the bulk of the topological insulator Bi2Se3

    NASA Astrophysics Data System (ADS)

    Mukhopadhyay, S.; Krämer, S.; Mayaffre, H.; Legg, H. F.; Orlita, M.; Berthier, C.; Horvatić, M.; Martinez, G.; Potemski, M.; Piot, B. A.; Materna, A.; Strzelecka, G.; Hruban, A.

    2015-02-01

    Nuclear magnetic resonance (NMR) and transport measurements have been performed at high magnetic fields and low temperatures in a series of n -type Bi2Se3 crystals. In low-density samples, a complete spin polarization of the electronic system is achieved, as observed from the saturation of the isotropic component of the 209Bi NMR shift above a certain magnetic field. The corresponding spin splitting, defined in the phenomenological approach of a 3D electron gas with a large (spin-orbit-induced) effective g factor, scales as expected with the Fermi energy independently determined by simultaneous transport measurements. Both the effective electronic g factor and the "contact" hyperfine coupling constant are precisely determined. The magnitude of this latter reveals a nonnegligible s character of the electronic wave function at the bottom of the conduction band. Our results show that the bulk electronic spin polarization can be directly probed via NMR and pave the way for future NMR investigations of the electronic states in Bi-based topological insulators.

  7. Theoretical Study of ^14N Hyperfine Interactions in NO-Hemoglobin in R and T States

    NASA Astrophysics Data System (ADS)

    Pujari, Minakhi; Sahoo, N.; Das, T. P.

    2002-03-01

    The origin of the change(J. C. W. Chien and L. C. Dickinson, J. Biol. Chem. 252), 1331 (1977); M. Chevion, A. Stern, J. Peisach, W. E. Blumberg and S. Simon, Biochemistry 17, 1745 (1978). in the ^14N hyperfine splitting of Electron Paramagnetic Resonance signals in the R and T states of NO-Hb from a 9-line pattern to a 3-line one has been investigated using the first-principles Hartree-Fock procedure. The influence of various factors have been studied, namely changes from linear configuration for Fe-NO bonding to non-linear, change from a protonated imidazole ligand for the heme group to a deprotonated one, and the increase in length, and consequent weakening, of the Fe-N_ɛ bond associated with the imidazole ligand. The last factor is the only one that is able to explain the change in the EPR signal as found from earlier Extended Hückel studies(S. K. Mun, Jane C. Chang and T. P. Das, Proc. Nat. Acad. Sci. (USA) 76), 4842 (1979)..

  8. Redox-dependent structure change and hyperfine nuclear magnetic resonance shifts in cytochrome c

    SciTech Connect

    Feng, Yiquing; Roder, H.; Englander, S.W. )

    1990-04-10

    Proton nuclear magnetic resonance assignments for reduced and oxidized equine cytochrome c show that many individual protons exhibit different chemical shifts in the two protein forms, reflecting diamagnetic shift effects due to structure change, and in addition contact and pseudocontact shifts that occur only in the paramagnetic oxidized form. To evaluate the chemical shift differences for structure change, the authors removed the pseudocontact shift contribution by a calculation based on knowledge of the electron spin g tensor. The g-tensor calculation, when repeated using only 12 available C{sub {alpha}}H proton resonances for cytochrom c from tuna, proved to be remarkably stable. The derived g tensor was then used together with spatial coordinates for the oxidized form to calculate the pseudocontact shift contribution to proton resonances at 400 identifiable sites throughout the protein, so that the redox-dependent chemical shift discrepancy, could be evaluated. Large residual changes in chemical shift define the Fermi contact shifts, where are found as expected to be limited to the immediate covalent structure of the heme and its ligands and to be asymmetrically distributed over the heme. The chemical shift discrepancies observed appear in the main to reflect structure-dependent diamagnetic shifts rather than hyperfine effects due to displacements in the pseudocontact shift field. Although 51 protons in 29 different residues exhibit significant chemical shift changes, the general impressions one of small structural adjustments to redox-dependent strain rather than sizeable structural displacements or rearrangements.

  9. Structural, optical, hyperfine and magnetization studies of ZnO encapsulated α-Fe nanoparticles

    SciTech Connect

    Rathore, A.K.; Pati, S.P.; Roychowdhury, A.; Das, D.

    2014-12-15

    We report the successful preparation and characterization of magnetic-fluorescent nanoparticles (NPs) by overcoming the difficulty of handling α-Fe nanoparticles that are less stable and have high affinity to get oxidized in air even at room temperature. Nanocrystalline α-Fe particles embedded by ZnO have been synthesized by a two step chemical route. Concentration of α-Fe has been varied as 15, 30 and 50 wt% of the sample. Detailed investigations on structural, hyperfine, optical and magnetic characteristics have been carried out. X-ray diffraction, transmission electron microscopy and fourier transform infrared spectroscopy studies have been used to confirm the coexistence of Fe and ZnO phases in the nanocomposites (NCs). The presence of α-Fe is also confirmed by Mössbauer spectroscopy. However, other forms of iron are also detected in the sample. UV–vis spectrum of nanocomposites shows a red shift with respect to the pristine ZnO which is attributed to the electron transfer between Fe and ZnO that provides support to the formation of the Fe- ZnO NC. The photoluminescence (PL) spectra of Fe-ZnO nanocomposites exhibit blue shift of the UV and weaker visible emission lines compared to the pristine ZnO. Nanocomposites are found to be magnetically soft having high saturation magnetization with very low remanence. Low temperature coercivity enhancement due to freezing of uncompensated surface spins is also found in all samples.

  10. Properties of Gd2O3 nanoparticles studied by hyperfine interactions and magnetization measurements

    NASA Astrophysics Data System (ADS)

    Correa, E. L.; Bosch-Santos, B.; Cavalcante, F. H. M.; Correa, B. S.; Freitas, R. S.; Carbonari, A. W.; Potiens, M. P. A.

    2016-05-01

    The magnetic behavior of Gd2O3 nanoparticles, produced by thermal decomposition method and subsequently annealed at different temperatures, was investigated by magnetization measurements and, at an atomic level, by perturbed γ - γ angular correlation (PAC) spectroscopy measuring hyperfine interactions at 111In(111Cd) probe nuclei. Nanoparticle structure, size and shape were characterized by X-ray diffraction (XRD) and Transmission Electron Microscopy (TEM). Magnetization measurements were carried out to characterize the paramagnetic behavior of the samples. XRD results show that all samples crystallize in the cubic-C form of the bixbyite structure with space group Ia3. TEM images showed that particles annealed at 873 K present particles with highly homogeneous sizes in the range from 5 nm to 10 nm and those annealed at 1273 K show particles with quite different sizes from 5 nm to 100 nm, with a wide size distribution. PAC and magnetization results show that samples annealed at 873 and 1273 K are paramagnetic. Magnetization measurements show no indication of blocking temperatures for all samples down to 2 K and the presence of antiferromagnetic correlations.

  11. Critically evaluated theoretical energies, lifetimes, hyperfine constants, and multipole polarizabilities in {sup 87}Rb

    SciTech Connect

    Safronova, M. S.; Safronova, U. I.

    2011-05-15

    Systematic study of Rb atomic properties is carried out using a high-precision relativistic all-order method. Excitation energies of the ns, np, nd, and nf (n{<=}10) states in neutral rubidium are evaluated. Reduced matrix elements, oscillator strengths, transition rates, and lifetimes are determined for the levels up to n=8. Recommended values and estimates of their uncertainties are provided for a large number of electric-dipole transitions. Electric-dipole (5s-np, n=5-26), electric-quadrupole (5s-nd{sub j}, n=4-26), and electric-octupole (5s-nf{sub j}, n=4-26) matrix elements are calculated to obtain the ground state E1, E2, and E3 static polarizabilities. Scalar polarizabilities of the ns, np, and nd states, and tensor polarizabilities of the np{sub 3/2} and nd excited states of Rb are evaluated. The hyperfine A and B values in {sup 87}Rb are determined for the first low-lying levels up to n=9. These calculations provide recommended values critically evaluated for their accuracy for a number of Rb atomic properties useful for a variety of applications.

  12. Helium Pressure Shift of the Hyperfine Clock Transition in Hg-201(+)

    NASA Technical Reports Server (NTRS)

    Larigani, S. Taghavi; Burt, E. A.; Tjoelker, R. L.

    2010-01-01

    There are two stable odd isotopes of mercury with singly ionized hyperfine structure suitable for a microwave atomic clock: Hg-199(+) and Hg-201(+). We are investigating the viability of a trapped ion clock based on Hg-201(+) in a configuration that uses a buffer gas to increase ion loading efficiency and counter ion heating from rf trapping fields. Traditionally, either helium or neon is used as the buffer gas at approx. 10(exp -5) torr to confine mercury ions near room temperature. In addition to the buffer gas, other residual background gasses such as H2O, N2, O2, CO, CO2, and CH2 may be present in trace quantities. Collisions between trapped ions and buffer gas or background gas atoms/molecules produce a momentary shift of the ion clock transition frequency and constitute one of the largest systematic effects in this type of clock. Here we report an initial measurement of the He pressure shift in Hg-201(+) and compare this to Hg-199(+).

  13. A SETI Search of Nearby Solar-Type Stars at the 203-GHz Positronium Hyperfine Resonance

    NASA Technical Reports Server (NTRS)

    Steffes, Paul G.; DeBoer, David R.

    1994-01-01

    The development of advanced millimeter-wave technology has made it possible to construct low-noise receivers and high-power transmitters comparable to those available at much lower frequencies. This technology, plus certain physical characteristics of the millimeter-wave spectrum, suggests possible advantages for use of this wavelength range for interstellar communications. As a result, a Search for ExtraTerrestrial Intelligence(SETI) type search has been conducted for narrow-bandwidth signals at frequencies near the positronium hyperfine spectral line (203.385 GHz), a potential natural reference frequency. A total of 40 solar-type stars within 23 parsecs were observed, in addition to three locations near the galactic center. No detections were made at the detection threshold of 2.3 x 10(exp -19) W/sq m in each of two orthogonal linear polarizations Future observations will be made with a higher resolution Fast Fourier Transform Spectrum Analyzer (FFTSA), which should improve sensitivity by an order of magnitude and reduce required observing time.

  14. Anomalous magnetic hyperfine structure of the 229Th ground-state doublet in muonic atoms

    NASA Astrophysics Data System (ADS)

    Tkalya, E. V.

    2016-07-01

    The magnetic hyperfine (MHF) splitting of the ground and low-energy 3 /2+(7.8 ±0.5 eV) levels in the 229Th nucleus in the muonic atom (μ1S1 /2 -229Th) * is calculated considering the distribution of the nuclear magnetization in the framework of the collective nuclear model with wave functions of the Nilsson model for the unpaired neutron. It is shown that (a) deviation of the MHF structure of the isomeric state exceeds 100% from its value for a pointlike nuclear magnetic dipole (the order of sublevels is reversed); (b) partial inversion of levels of the 229Th ground-state doublet and spontaneous decay of the ground state to the isomeric state occur; (c) the E 0 transition, which is sensitive to differences in the mean-square charge radii of the doublet states, is possible between mixed sublevels with F =2 ; and (d) MHF splitting of the 3 /2+ isomeric state may be in the optical range for certain values of the intrinsic gK factor and a reduced probability of a nuclear transition between the isomeric and the ground states.

  15. Composite Sequences for Triple-dot Qubits that Compensate for Miscalibration and Hyperfine Gradients

    NASA Astrophysics Data System (ADS)

    Ladd, Thaddeus

    2014-03-01

    Exchange-only qubits defined in triple quantum dots form a promising means for all-electrical semiconductor quantum control, but they suffer from both charge noise and random magnetic field gradients. Low-frequency noise sources can be compensated using composite sequences, but the development of such sequences is constrained by the fact that exchange energies are always positive and the control axes are non-orthogonal. Here, we present the results of both analytical approaches and computational searches for composite pulse sequences, which compensate for simultaneous low-frequency miscalibration (due to fixed random electric fields) and hyperfine effects (due to nuclear magnetic fields) in a single triple-dot qubit. We also present compensation sequences for multi-qubit gates. These results can substantially improve the working fidelity of quantum operations in semiconductor quantum dot devices. Sponsored by United States Department of Defense. The views and conclusions contained in this document are those of the authors and should not be interpreted as representing the official policies, either expressly or implied, of the United States Department of Defense or the U.S. Government.

  16. {sup 33}S hyperfine interactions in H{sub 2}S and SO{sub 2} and revision of the sulfur nuclear magnetic shielding scale

    SciTech Connect

    Helgaker, Trygve; Gauss, Jürgen; Cazzoli, Gabriele Puzzarini, Cristina

    2013-12-28

    Using the Lamb-dip technique, the hyperfine structure in the rotational spectra of H{sub 2}{sup 33}S and {sup 33}SO{sub 2} has been resolved and the corresponding parameters—that is, the sulfur quadrupole-coupling and spin–rotation tensors—were determined. The experimental parameters are in good agreement with results from high-level coupled-cluster calculations, provided that up to quadruple excitations are considered in the cluster operator, sufficiently large basis sets are used, and vibrational corrections are accounted for. The {sup 33}S spin-rotation tensor for H{sub 2}S has been used to establish a new sulfur nuclear magnetic shielding scale, combining the paramagnetic part of the shielding as obtained from the spin–rotation tensor with a calculated value for the diamagnetic part as well as computed vibrational and temperature corrections. The value of 716(5) ppm obtained in this way for the sulfur shielding of H{sub 2}S is in good agreement with results from high-accuracy quantum-chemical calculations but leads to a shielding scale that is about 28 ppm lower than the one suggested previously in the literature, based on the {sup 33}S spin-rotation constant of OCS.

  17. Precision Measurements of Atomic Lifetimes and Hyperfine Energies in Alkali Like Systems

    SciTech Connect

    Tanner, Carol E.

    2005-03-04

    Financial support of this research project has lead to advances in the study of atomic structure through precision measurements of atomic lifetimes, energy splittings, and transitions energies. The interpretation of data from many areas of physics and chemistry requires an accurate understanding of atomic structure. For example, scientists in the fields of astrophysics, geophysics, and plasma fusion depend on transition strengths to determine the relative abundances of elements. Assessing the operation of discharges and atomic resonance line filters also depends on accurate knowledge of transition strengths. Often relative transition strengths are measured precisely, but accurate atomic lifetimes are needed to obtain absolute values. Precision measurements of atomic lifetimes and energy splittings also provide fundamentally important atomic structure information. Lifetimes of allowed transitions depend most strongly on the electronic wave function far from the nucleus. Alternatively, hyperfine splittings give important information about the electronic wave function in the vicinity of the nucleus as well as the structure of the nucleus. Our main focus throughout this project has been the structure of atomic cesium because of its connection to the study of atomic parity nonconservation (PNC). The interpretation of atomic PNC experiments in terms of weak interaction coupling constants requires accurate knowledge of the electronic wave function near the nucleus as well as far from the nucleus. It is possible to address some of these needs theoretically with sophisticated many-electron atomic structure calculations. However, this program has been able to address these needs experimentally with a precision that surpasses current theoretical accuracy. Our measurements also play the important role of providing a means for testing the accuracy of many-electron calculations and guiding further theoretical development, Atomic systems such as cesium, with a single electron

  18. Studies on the spin Hamiltonian parameters of vitamin B 12r

    NASA Astrophysics Data System (ADS)

    Wu, Shao-Yi; Wei, Li-Hua; Zhang, Zhi-Hong; Wang, Xue-Feng

    2009-01-01

    The spin Hamiltonian parameters g factors gi ( i = x, y, z) and the hyperfine structure constants Ai of vitamin B 12r have been theoretically studied from the perturbation formulas of these parameters for a Co 2+(3d 7) ion with low spin ( S = 1/2) in rhombically distorted octahedra. The related crystal-field parameters are determined from the point-charge-dipole model and the local structure around Co 2+ in vitamin B 12r. The theoretical spin Hamiltonian parameters are in good agreement with the experimental data.

  19. Hyperfine structure constants of singly ionized manganese obtained from analysis of Fourier Transform spectra

    NASA Astrophysics Data System (ADS)

    Townley-Smith, Keeley; Nave, Gillian; Imperial College London

    2016-01-01

    There is an on-going project in the Atomic Spectroscopy Group at NIST to obtain comprehensive spectral data for all of the singly ionized iron group elements and acquire more accurate energy levels, wavelengths and hyperfine structure (HFS) constants. The heavy abundance of the iron group elements and their contributions to a wide range of stellar spectra makes them of interest for astrophysical observations.Existing spectroscopic data for Mn are insufficient to model spectra obtained from HgMn stars such as HD 175640. Since manganese has an odd number of nucleons, its spectral lines generally exhibit HFS, a relativistic effect due to interaction between the magnetic moment of the nucleus and the orbiting electrons. If proper treatment of line broadening effects such as HFS is not taken, there is a poor fit of the lines in stellar spectra, leading to an overestimate of the abundance of Mn. The abnormally high abundance of manganese in HgMn stars means both weak and strong transitions are important. Weak lines may not be observed in the laboratory, but HFS constants for them can be derived from stronger transitions that combine with the two levels involved in the weak transition.Holt et al. (1999) measured HFS constants for 56 energy levels using laser spectroscopy. We have analyzed Fourier Transform spectra of a high current Mn/Ni hollow cathode lamp to obtain magnetic dipole A constants levels of Mn II. The A constants of Holt et al. (1999, MNRAS 306, 1007) for the z5P, z7P2, a5P and z5F levels were the starting point for our analysis, from which we derived A constants for 71 energy levels, including 51 previously unstudied levels. Our A constant for the a7S3 ground level differs by 5x10-4 cm-1 from that of Blackwell-Whitehead et al. (2005, ApJS 157, 402) and has a factor of 6 lower uncertainty.

  20. Ortho-para mixing hyperfine interaction in the H2O+ ion and nuclear spin equilibration.

    PubMed

    Tanaka, Keiichi; Harada, Kensuke; Oka, Takeshi

    2013-10-01

    The ortho to para conversion of water ion, H2O(+), due to the interaction between the magnetic moments of the unpaired electron and protons has been theoretically studied to calculate the spontaneous emission lifetime between the ortho- and para-levels. The electron spin-nuclear spin interaction term, Tab(SaΔIb + SbΔIa) mixes ortho (I = 1) and para (I = 0) levels to cause the "forbidden" ortho to para |ΔI| = 1 transition. The mixing term with Tab = 72.0 MHz is 4 orders of magnitude higher for H2O(+) than for its neutral counterpart H2O where the magnetic field interacting with proton spins is by molecular rotation rather than the free electron. The resultant 10(8) increase of ortho to para conversion rate possibly makes the effect of conversion in H2O(+) measurable in laboratories and possibly explains the anomalous ortho to para ratio recently reported by Herschel heterodyne instrument for the far-infrared (HIFI) observation. Results of our calculations show that the ortho ↔ para mixings involving near-degenerate ortho and para levels are high (∼10(-3)), but they tend to occur at high energy levels, ∼300 K. Because of the rapid spontaneous emission, such high levels are not populated in diffuse clouds unless the radiative temperature of the environment is very high. The low-lying 101 (para) and 111 (ortho) levels of H2O(+) are mixed by ∼10(-4) making the spontaneous emission lifetime for the para 101 → ortho 000 transition 520 years and 5200 years depending on the F value of the hyperfine structure. Thus the ortho ↔ para conversion due to the unpaired electron is not likely to seriously affect thermalization of interstellar H2O(+) unless either the radiative temperature is very high or number density of the cloud is very low. PMID:23530629

  1. Electron spin dephasing by hyperfine interaction with nuclei in quantum dots

    NASA Astrophysics Data System (ADS)

    Cywinski, Lukasz

    2010-03-01

    The problem of the dynamics of an electron spin coupled by hyperfine (hf) interaction to nuclear spins has been a focus of large theoretical attention, since the interaction with the nuclear bath is the most limiting decoherence mechanism in spin qubits based on quantum dots made of III-V materials. I will present a theory of pure dephasing decoherence which gives predictions for electron dynamics in narrowed state free induction decay, spin echo, and under higher order dynamical decoupling sequences [1,2]. In this theory we take advantage of the long-range character of hf-mediated interactions (which couple remote nuclei via virtual flip-flops with the electron spin), and we resum the leading terms in 1/N expansion of the decoherence time-evolution function (N being the large number of nuclei interacting appreciably with the electron spin). For the case of a thermal uncorrelated bath this approach is applicable as long as the electron Zeeman splitting is larger than the typical Overhauser shift of the electron energy (i.e. magnetic field must be larger than a few mT in a large GaAs dot). For the spin echo evolution we show that the dominant decoherence process at low fields is due to interactions between nuclei having different Zeeman energies (i.e. nuclei of As and two isotopes of Ga in GaAs). The robustness of this theory is verified by comparison with a numerical simulation of spin echo in a system with N = 20 nuclei. I will also discuss the application of our approach to singlet-triplet qubit in a double quantum dot. [4pt] [1] L. Cywinski, W.M. Witzel, and S. Das Sarma, Phys. Rev. Lett. 102, 057601 (2009). [0pt] [2] L. Cywinski, W.M. Witzel, and S. Das Sarma, Phys. Rev. B 79, 245314 (2009).

  2. Magnetic and hyperfine properties of Fe2P nanoparticles dispersed in a porous carbon matrix

    NASA Astrophysics Data System (ADS)

    Viali, G. L.; Gonçalves, G. R.; Passamani, E. C.; Freitas, J. C. C.; Schettino, M. A.; Takeuchi, A. Y.; Larica, C.

    2016-03-01

    Structural and magnetic properties of nanocomposite, consisting of Fe2P particles dispersed in a porous carbon matrix, have fully been investigated using X-ray diffraction, Mössbauer and ac and dc magnetization measurements. Besides production of the nanocomposite, using an activated carbon (prepared by chemical activation of a char with H3PO4), impregnation with a Fe3+ salt in aqueous medium and subsequent heat treatments under N2 flow, we found a formation of hexagonal Fe2-xP and orthorhombic FeP in a mass ratio of 4:1, respectively. Low temperature Mössbauer spectra revealed that a large fraction (ca. 28%) of the material is in the paramagnetic state, suggesting that part of the Fe2-xP phase appears in the form of very small particles. A metamagnetic phase transition was also observed for non-stoichiometric Fe2-xP nanoparticles. It is observed at about 150 K, well below the ordering temperature of the Fe2P phase (230 K), and is dependent on the dc-probe fields. Also, the Fe2-xP nanoparticles were found to have a hard-like magnetic character at low temperatures, with coercive field HC of 1.3 KOe. Considering these interesting magnetic and hyperfine properties and also the large specific surface area of the porous carbon matrix, which is not severely reduced after impregnation with the Fe-containing compounds, one may point to promising technological applications of the produced nanocomposite.

  3. High Resolution Rotational Spectroscopy of Zeeman & Hyperfine Effects in PbF & YbF

    NASA Astrophysics Data System (ADS)

    Mawhorter, Richard; Baum, Alex; Murphy, Benjamin; Sears, Trevor; Shafer-Ray, N. E.; Alphei, Lukas; Grabow, Jens-Uwe

    2012-06-01

    Motivated by the ongoing search for the CP-violating electron electric dipole moment (e-EDM), rotational spectra of the radicals^ 207Pb^19F and ^208Pb^19F were measured using a supersonic jet Fourier transform microwave spectrometer. Zeeman splitting was examined for 10 ^207PbF and 9 ^208PbF J = .5ex1 -.1em/ -.15em.25ex2 and J = ^3/2 transitions using Helmholtz coils and magnetic fields up to ˜4 Gauss. Transitions were observed with 0.5 kHz accuracy and 6 kHz pair resolution over a range of 2 -- 26.5 GHz. The observation of these field dependent spectra allowed for the determination of the two body fixed g-factors, G and G, of the electronic wave function. This is an important step in a possible future e-EDM experiment using either the ^207PbF or ^208PbF molecule, and our results compare reasonably well with recently calculated values. Observing the nuclear quadrupole hyperfine structure can also help characterize the critical electric field at the heavy atom nucleus in unstable but long-lived ^205PbF as well as ^173YbF. Energy level predictions based on our detailed studies of the 4 stable PbF isotopologues as well as previous optical and microwave spectra of YbF will facilitate upcoming experimental studies and may also uncover nearby states of opposite parity which could also greatly benefit the eEDM search.

  4. HYPERFINE-DEPENDENT gf-VALUES OF Mn I LINES IN THE 1.49-1.80 μm H BAND

    SciTech Connect

    Andersson, M.; Hutton, R.; Zou, Y.; Grumer, J.; Brage, T.; Ryde, N.; Blackwell-Whitehead, R.; Jönsson, P.

    2015-01-01

    The three Mn I lines at 17325, 17339, and 17349 Å are among the 25 strongest lines (log (gf) > 0.5) in the H band. They are all heavily broadened due to hyperfine structure, and the profiles of these lines have so far not been understood. Earlier studies of these lines even suggested that they were blended. In this work, the profiles of these three infrared (IR) lines have been studied theoretically and compared to experimental spectra to assist in the complete understanding of the solar spectrum in the IR. It is shown that the structure of these lines cannot be described in the conventional way using the diagonal A and B hyperfine interaction constants. The off-diagonal hyperfine interaction not only has a large impact on the energies of the hyperfine levels, but also introduces a large intensity redistribution among the hyperfine lines, changing the line profiles dramatically. By performing large-scale calculations of the diagonal and off-diagonal hyperfine interaction and the gf-values between the upper and lower hyperfine levels and using a semi-empirical fitting procedure, we achieved agreement between our synthetic and experimental spectra. Furthermore, we compare our results with observations of stellar spectra. The spectra of the Sun and the K1.5 III red giant star Arcturus were modeled in the relevant region, 1.73-1.74 μm, using our theoretically predicted gf-values and energies for each individual hyperfine line. Satisfactory fits were obtained and clear improvements were found using our new data compared with the old available Mn I data. A complete list of energies and gf-values for all the 3d {sup 5}4s({sup 7} S)4d e{sup 6}D - 3d {sup 5}4s({sup 7} S)4f w{sup 6}F hyperfine lines are available as supporting material, whereas only the stronger lines are presented and discussed in detail in this paper.

  5. Huge positive hyperfine fields for Sn impurity atoms on R sites of R T intermetallic compounds (R=rare-earth, T=Fe, Co)

    NASA Astrophysics Data System (ADS)

    Krylov, V. I.; Delyagin, N. N.

    2006-10-01

    The magnetic hyperfine field Bhf of the 119Sn impurity atom on the R site of the RFe 2 (R=Sm, Tb, Tm), TbCo 2, RCo 5 (R=Dy, Ho, Er), GdCo 3 and Gd 2Co 7 intermetallic compounds has been investigated by Mössbauer spectroscopy technique. At 5 K, very large hyperfine fields equal to 46-56 T were observed. The B values are several times larger than commonly observed for Sn in 3d-based magnetic hosts. The hyperfine fields are positive (that is parallel to the 3d magnetic moments direction). The results can be interpreted qualitatively in terms of the theory proposed for the impurity atoms in homogeneous ferromagnetic hosts [J. Kanamori, H. Katayama-Yoshida, K. Terakura, Hyperfine Interact. 8 (1981) 573; J. Kanamori, H. Katayama-Yoshida, K. Terakura, Hyperfine Interact. 9 (1981) 363; M. Akai, H. Akai, J. Kanamori, J. Phys. Soc. Jpn. 54 (1985) 4246; S. Blügel, H. Akai, R. Zeller, P.H. Dederichs, Phys. Rev. B 35 (1987) 3271], when it is considered that the splitting between bonding and antibonding hybrid states is strongly dependent on the interatomic distance. As the distance between the probe atom and neighboring magnetic atoms increases, the population of the antibonding states grows and, as a consequence, the corresponding positive contribution to the B increases sharply. For Sn atom the positive contribution to the B dominates when the interatomic distance exceeds 0.28-0.29 nm.

  6. Bottomonium spectrum at order v{sup 6} from domain-wall lattice QCD: Precise results for hyperfine splittings

    SciTech Connect

    Meinel, Stefan

    2010-12-01

    The bottomonium spectrum is computed in dynamical 2+1 flavor lattice QCD, using nonrelativistic QCD for the b quarks. The main calculations in this work are based on gauge field ensembles generated by the RBC and UKQCD Collaborations with the Iwasaki action for the gluons and a domain-wall action for the sea quarks. Lattice spacing values of approximately 0.08 fm and 0.11 fm are used, and simultaneous chiral extrapolations to the physical pion mass are performed. As a test for gluon-discretization errors, the calculations are repeated on two ensembles generated by the MILC Collaboration with the Luescher-Weisz gauge action. Gluon-discretization errors are also studied in a lattice potential model using perturbation theory for four different gauge actions. The nonperturbative lattice QCD results for the radial and orbital bottomonium energy splittings obtained from the RBC/UKQCD ensembles are found to be in excellent agreement with experiment. To get accurate results for spin splittings, the spin-dependent order-v{sup 6} terms are included in the nonrelativistic QCD action, and suitable ratios are calculated such that most of the unknown radiative corrections cancel. The cancellation of radiative corrections is verified explicitly by repeating the calculations with different values of the couplings in the nonrelativistic QCD action. Using the lattice ratios of the S-wave hyperfine and the 1P tensor splitting, and the experimental result for the 1P tensor splitting, the 1S hyperfine splitting is found to be 60.3{+-}5.5{sub stat{+-}}5.0{sub syst{+-}}2.1{sub exp} MeV, and the 2S hyperfine splitting is predicted to be 23.5{+-}4.1{sub stat{+-}}2.1{sub syst{+-}}0.8{sub exp} MeV.

  7. Further insights into the environmental effects on the computed hyperfine coupling constants of nitroxides in aqueous solution.

    PubMed

    Houriez, Céline; Ferré, Nicolas; Siri, Didier; Masella, Michel

    2009-11-12

    We investigated the main two factors influencing the mean hyperfine coupling constants of small nitroxide radicals in aqueous solution, i.e., the out-of-plane displacement of their nitrogen atom and the environmental effects (solvent effects), by means of the approach we previously developed and fine-tuned to study the solvation of the dimethyl nitroxide radical. Our methodology efficiently combines classical molecular dynamics based on a polarizable force field at the nanosecond scale and quantum mechanics/molecular mechanics (QM/MM) computations to account for the bulk instantaneous electrostatic environmental effect. Our method has been applied to five small nitroxides, namely methyl nitroxide, ethyl nitroxide, dimethyl nitroxide, di-tert-butyl nitroxide, and PROXYL. The theoretical nitrogen hyperfine coupling constant values for the five nitroxides in solution are in good agreement with experiment (difference of 0.3 G on average). Our approach showed that the solvent shift in nitroxide hyperfine coupling constants is almost constant whatever the nitroxide, and, particularly, whatever the nitroxide NO moiety's accessibility to the solvent. This result contrasts with earlier results derived from 10 ps scale trajectories based on Car-Parrinello molecular dynamics approach. However, we show that if we consider on average these latter results, they are in agreement with our conclusion. We also present an attempt to identify the origin of this result by analyzing the solvent contributions in terms of effects of the nitroxide first hydration shell and of the bulk, and by investigating the relation between these two contributions and the solvent structure at the vicinity of the NO moiety. PMID:19845322

  8. Hyperfine-induced hysteretic funnel structure in spin blockaded tunneling current of coupled vertical quantum dots at low magnetic field

    SciTech Connect

    Leary, A.; Wicha, A.; Harack, B.; Coish, W. A.; Hilke, M.; Yu, G.; Gupta, J. A.; Payette, C.; Austing, D. G.

    2013-12-04

    We outline the properties of the hyperfine-induced funnel structure observed in the two-electron spin blockade region of a weakly coupled vertical double quantum dot device. Hysteretic steps in the leakage current occur due to dynamic nuclear polarization when either the bias voltage or the magnetic field is swept up and down. When the bias voltage is swept, an intriguing ∼3 mT wide cusp near 0 T appears in the down-sweep position, and when the magnetic field is swept, the current at 0 T can be switched from 'low' to 'high' as the bias is increased.

  9. Group theoretical study of the radical cation of methane: The effect of tunneling motions on the hyperfine interaction

    NASA Astrophysics Data System (ADS)

    Matsushita, Michio; Momose, Takamasa; Shida, Tadamasa; Knight, Lon B., Jr.

    1995-09-01

    The electron spin resonance (ESR) spectrum of CH+4 indicates that some large amplitude tunneling motions among Jahn-Teller distorted structures make the four protons equivalent. A group theoretical study using the permutation-inversion (PI) group is performed to analyze the hyperfine interaction of the nonrigid CH+4. It is shown that three patterns of the interaction are possible depending upon the type of tunneling motions. Only one of the three patterns is consistent with the experimental spectrum, which is presented in the accompanying paper [J. Chem. Phys. 103, 3377 (1995)].

  10. Hyperfine-induced hysteretic funnel structure in spin blockaded tunneling current of coupled vertical quantum dots at low magnetic field

    NASA Astrophysics Data System (ADS)

    Leary, A.; Wicha, A.; Harack, B.; Coish, W. A.; Hilke, M.; Yu, G.; Payette, C.; Gupta, J. A.; Austing, D. G.

    2013-12-01

    We outline the properties of the hyperfine-induced funnel structure observed in the two-electron spin blockade region of a weakly coupled vertical double quantum dot device. Hysteretic steps in the leakage current occur due to dynamic nuclear polarization when either the bias voltage or the magnetic field is swept up and down. When the bias voltage is swept, an intriguing ˜3 mT wide cusp near 0 T appears in the down-sweep position, and when the magnetic field is swept, the current at 0 T can be switched from "low" to "high" as the bias is increased.

  11. Precise laser frequency scanning using frequency-synthesized optical frequency sidebands - Application to isotope shifts and hyperfine structure of mercury

    NASA Technical Reports Server (NTRS)

    Rayman, M. D.; Aminoff, C. G.; Hall, J. L.

    1989-01-01

    Based on an efficient broadband electrooptic modulator producing RF optical sidebands locked to a stable cavity, a tunable dye laser can be scanned under computer control with frequency-synthesizer precision. Cavity drift is suppressed in software by using a strong feature in the spectrum for stabilization. Mercury isotope shifts are measured with a reproducibility of about 50 kHz. This accuracy of about 1/300 of the linewidth illustrates the power of the technique. Derived hyperfine-structure constants are compared with previous atomic-beam data.

  12. A comparison of the cesium and hydrogen hyperfine frequencies by means of Loran-C and portable clocks

    NASA Technical Reports Server (NTRS)

    Reinhardt, V. S.; Lavanceau, J.

    1974-01-01

    A comparison of the hydrogen and cesium hyperfine frequencies is made using a hydrogen maser calibrated directly against the Flexible Bulb Large Storage Box Hydrogen Maser and a Hewlett-Packard portable high performance cesium clock calibrated indirectly against the USNO Master Clock via a Loran-C link. The portable cesium clock is transported from the USNO to Harvard University in operating condition. This allows the evaluation of the portable clock's performance under transport. Data are presented on the epoch and frequency stability of the portable clock under transport as well as the usefulness of a closure measurement in determining clock drift.

  13. Doppler-Free Spectroscopy Measurements of Isotope Shifts and Hyperfine Components of Near-IR Xenon Lines

    SciTech Connect

    Mazouffre, S.; Pawelec, E.; Tran Bich, N.; Sadeghi, N.

    2006-01-15

    Xenon is currently used as propellant gas in electric thrusters, in which ejection of corresponding ions produces the desired thrust. As such a gas contains 9 stable isotopes, a non-intrusive determination of the velocity distribution function of atoms and ions in the thruster plasma plume, by means of absorption or fluorescence techniques, requires a precise knowledge of the line structure. We used Doppler-free Lamb-dip spectroscopy to determine isotopic shifts and hyperfine components of odd isotopes of several spectral lines of Xe atom and Xe+ ion in the 825 - 835 nm range.

  14. Local probe studies of Fe hyperfine field in CaFe2As2 by time differential perturbed angular distribution (TDPAD) spectroscopy and ab initio methods

    NASA Astrophysics Data System (ADS)

    Mohanta, S. K.; Mishra, S. N.; Davane, S. M.; Kumar, Neeraj; Thamizhavel, A.; Layek, S.; Hossain, Z.; Srivastava, S. K.

    2013-03-01

    Applying the γ-ray perturbed angular distribution technique we have measured the magnetic hyperfine field and spin relaxation time of recoil implanted 54Fe in single and polycrystalline CaFe2As2 over the temperature range 20-360 K, encompassing both tetragonal and orthorhombic structural phases of the material. The magnetic response of Fe in the high temperature tetragonal phase (T ⩾ 180 K), show Curie-Weiss type local susceptibility and Korringa like spin relaxation, reflecting the presence of localized moment on Fe. In the orthorhombic phase, the spin rotation spectra of 54Fe show two magnetic hyperfine field components, both exhibiting quasi two dimensional magnetic ordering. The experimentally measured hyperfine field and Fe moment show good agreement with results obtained from ab initio calculations performed within the frame work of local spin density approximation (LSDA).

  15. A multireference configuration interaction study of the hyperfine structure of the molecules CCO, CNN, and NCN in their triplet ground states

    NASA Astrophysics Data System (ADS)

    Suter, H. U.; Huang, M.-B.; Engels, B.

    1994-11-01

    The hyperfine structures of the isoelectronic molecules CCO, CNN, and NCN in their triplet ground states (X 3Σ-) are investigated by means of ab initio methods. The infrared frequencies and geometries are determined and compared with experiment. Configuration selected multireference configuration interaction calculations in combination with perturbation theory to correct the wave function (MRD-CI/BK) employing extended atomic orbital (AO) basis sets yielded very accurate hyperfine properties. The theoretical values for CCO are in excellent agreement with the experimental values determined by Smith and Weltner [J. Chem. Phys. 62, 4592 (1975)]. For CNN, the first assignment of Smith and Weltner for the two nitrogen atoms has to be changed. A qualitative discussion of the electronic structure discloses no simple relation between the structure of the singly occupied orbitals and the measured hyperfine coupling constants. Vibrational effects were found to be of little importance.

  16. Aminoxyl Radicals of B/P Frustrated Lewis Pairs: Refinement of the Spin-Hamiltonian Parameters by Field- and Temperature-Dependent Pulsed EPR Spectroscopy

    PubMed Central

    de Oliveira, Marcos; Knitsch, Robert; Sajid, Muhammad; Stute, Annika; Elmer, Lisa-Maria; Kehr, Gerald; Erker, Gerhard; Magon, Claudio J.; Jeschke, Gunnar; Eckert, Hellmut

    2016-01-01

    Q-band and X-band pulsed electron paramagnetic resonance spectroscopic methods (EPR) in the solid state were employed to refine the parameters characterizing the anisotropic interactions present in six nitroxide radicals prepared by N,N addition of NO to various borane-phosphane frustrated Lewis pairs (FLPs). The EPR spectra are characterized by the g-anisotropy as well as by nuclear hyperfine coupling between the unpaired electron and the 11B/10B, 14N and 31P nuclear magnetic moments. It was previously shown that continuous-wave spectra measured at X-band frequency (9.5 GHz) are dominated by the magnetic hyperfine coupling to 14N and 31P, whereas the g-tensor values and the 11B hyperfine coupling parameters cannot be refined with high precision from lineshape fitting. On the other hand, the X-band electron spin echo envelope modulation (ESEEM) and hyperfine sublevel correlation (HYSCORE) spectra are completely dominated by the nuclear hyperfine coupling to the 11B nuclei, allowing a selective determination of their interaction parameters. In the present work this analysis has been further validated by temperature dependent ESEEM measurements. In addition, pulsed EPR data measured in the Q-band (34 GHz) are reported, which present an entirely different situation: the g-tensor components can be measured with much higher precision, and the ESEEM and HYSCORE spectra contain information about all of the 10B, 11B, 14N and 31P hyperfine interaction parameters. Based on these new results, we report here high-accuracy and precision data of the EPR spin Hamiltonian parameters measured on six FLP-NO radical species embedded in their corresponding hydroxylamine host structures. While the ESEEM spectra at Q-band frequency turn out to be very complex (due to the multinuclear contribution to the overall signal) in the HYSCORE experiment the extension over two dimensions renders a better discrimination between the different nuclear species, and the signals arising from hyperfine

  17. Hyperfine-induced spin relaxation of a diffusively moving carrier in low dimensions: Implications for spin transport in organic semiconductors

    NASA Astrophysics Data System (ADS)

    Mkhitaryan, V. V.; Dobrovitski, V. V.

    2015-08-01

    The hyperfine coupling between the spin of a charge carrier and the nuclear spin bath is a predominant channel for the carrier spin relaxation in many organic semiconductors. We theoretically investigate the hyperfine-induced spin relaxation of a carrier performing a random walk on a d -dimensional regular lattice, in a transport regime typical for organic semiconductors. We show that in d =1 and 2, the time dependence of the space-integrated spin polarization P (t ) is dominated by a superexponential decay, crossing over to a stretched-exponential tail at long times. The faster decay is attributed to multiple self-intersections (returns) of the random-walk trajectories, which occur more often in lower dimensions. We also show, analytically and numerically, that the returns lead to sensitivity of P (t ) to external electric and magnetic fields, and this sensitivity strongly depends on dimensionality of the system (d =1 versus d =3 ). Furthermore, we investigate in detail the coordinate dependence of the time-integrated spin polarization σ (r ) , which can be probed in the spin-transport experiments with spin-polarized electrodes. We demonstrate that, while σ (r ) is essentially exponential, the effect of multiple self-intersections can be identified in transport measurements from the strong dependence of the spin-decay length on the external magnetic and electric fields.

  18. Magnetic dipole hyperfine interactions in {sup 137}Ba{sup +} and the accuracies of the neutral weak interaction matrix elements

    SciTech Connect

    Sahoo, Bijaya K.; Gopakumar, Geetha; Chaudhuri, Rajat K.; Das, B.P.; Merlitz, Holger; Mahapatra, Uttam Sinha; Mukherjee, Debashis

    2003-10-01

    The relativistic coupled-cluster method is applied to calculate the magnetic dipole hyperfine constant 'A' of the 6s{sub 1/2}, 6p{sub 1/2}, 6p{sub 3/2}, and 5d{sub 3/2} states of singly ionized barium. After the inclusion of two-body correlation effects into the computation of the hyperfine matrix elements, the accuracy of the obtained values was significantly increased compared to earlier computations. Based on these numbers and earlier calculations of the electric dipole transitions and excitation energies, an estimate for the accuracy of the vertical bar [5p{sup 6}]6s{sub 1/2}>{yields} vertical bar [5p{sup 6}]5d{sub 3/2}> parity-nonconserving electric dipole transition amplitude is carried out. The results suggest that for the first time, to our knowledge, a precision of better than 1% is feasible for this transition amplitude.

  19. Investigation of hyperfine interactions in RMO3 (R =La, Nd; M =Cr, Fe) antiferromagnetic perovskite oxides using PAC spectroscopy

    NASA Astrophysics Data System (ADS)

    Carbonari, A. W.; Cavalcante, F. H. M.; Junqueira, A. C.; Leite, D. M. T.; Saxena, R. N.; Mestnik-Filho, J.

    The local magnetic interaction at the transition metal sites in RMO3 (R=La, Nd; M=Cr, Fe) compounds has been investigated by perturbed angular correlation (PAC) technique using 181Hf→181Ta probe nuclei. The present measurements cover a temperature range from 10 K to 1000 K. Above the respective Neel temperature, each compound shows a unique quadrupolar frequency that decreases linearly with temperature. These interactions were assigned to the radioactive probe substituting Cr or Fe sites. Below TN, a combined electric plus magnetic hyperfine interaction was observed. The magnetic interaction revealed that the super transferred hyperfine fields on 181Ta at the Cr sites in (La,Nd)CrO3 extrapolated to 0 K, are much smaller than the corresponding values at Fe sites in (La,Nd)FeO3. This difference was attributed to different distribution of d electrons in Cr3+ (3d3) and Fe3+ (3d5) ions in each compound. As the fields for Nd compounds are smaller than those for La compounds, the role of rare-earth ions in the magnetism of these oxides is also discussed.

  20. Investigation of hyperfine interactions in RMO 3 (R = La, Nd; M = Cr, Fe) antiferromagnetic perovskite oxides using PAC spectroscopy

    NASA Astrophysics Data System (ADS)

    Carbonari, A. W.; Cavalcante, F. H. M.; Junqueira, A. C.; Leite, D. M. T.; Saxena, R. N.; Mestnik-Filho, J.

    2007-07-01

    The local magnetic interaction at the transition metal sites in RMO3 (R = La, Nd; M = Cr, Fe) compounds has been investigated by perturbed angular correlation (PAC) technique using 181Hf→181Ta probe nuclei. The present measurements cover a temperature range from 10 K to 1000 K. Above the respective Néel temperature, each compound shows a unique quadrupolar frequency that decreases linearly with temperature. These interactions were assigned to the radioactive probe substituting Cr or Fe sites. Below T N , a combined electric plus magnetic hyperfine interaction was observed. The magnetic interaction revealed that the super transferred hyperfine fields on 181Ta at the Cr sites in (La,Nd)CrO3 extrapolated to 0 K, are much smaller than the corresponding values at Fe sites in (La,Nd)FeO3. This difference was attributed to different distribution of d electrons in Cr3 + (3d3) and Fe3 + (3d5) ions in each compound. As the fields for Nd compounds are smaller than those for La compounds, the role of rare-earth ions in the magnetism of these oxides is also discussed.

  1. Hyperfine-changing transitions in {sup 3}He II and other one-electron ions by electron scattering

    SciTech Connect

    Bartschat, Klaus; Sadeghpour, H. R. E-mail: hrs@cfa.harvard.edu

    2014-06-10

    We consider the spin-exchange (SE) cross-section in electron scattering from {sup 3}He II, which drives the hyperfine-changing 3.46 cm (8.665 GHz) line transition. Both the analytical quantum defect method—applicable at very low energies—and accurate R-matrix techniques for electron-He{sup +} scattering are employed to obtain SE cross-sections. The quantum defect theory is also applied to electron collisions with other one-electron ions in order to demonstrate the utility of the method and derive scaling relations. At very low energies, the hyperfine-changing cross-sections due to e-He{sup +} scattering are much larger in magnitude than for electron collisions with neutral hydrogen, hinting at large rate constants for equilibration. Specifically, we obtain rate coefficients of K(10 K) = 1.10 × 10{sup –6} cm{sup 3} s{sup –1} and K(100 K) = 3.49 × 10{sup –7} cm{sup 3} s{sup –1}.

  2. The magnetic behavior of the intermetallic compound NdMn2Ge2 studied by magnetization and hyperfine interactions measurements

    NASA Astrophysics Data System (ADS)

    Bosch-Santos, B.; Carbonari, A. W.; Cabrera-Pasca, G. A.; Saxena, R. N.; Freitas, R. S.

    2015-05-01

    The magnetic behavior of the intermetallic compound NdMn2Ge2 was investigated by bulk magnetization measurements and measurements of hyperfine interactions using perturbed γ-γ angular correlation (PAC) spectroscopy. Magnetization measurements indicate the presence of four magnetic transitions associated with the Mn and Nd magnetic sublattices. At high temperatures, magnetic measurements show a change in the slope of the magnetization due to an antiferromagnetic transition around TN ˜ 425 K and a well defined ferromagnetic transition at TC ˜ 320 K. Moreover, at ˜210 K a peak is observed in the magnetization curve, which is assigned to the reorientation of the Mn spin, and at ˜25 K an increase in the magnetic moment is also observed, which is ascribed to the ordering of Nd ions. PAC measurements using 140La(140Ce) and 111In(111Cd) probe nuclei allowed the determination of the temperature dependence of the magnetic hyperfine field (Bhf) at Nd and Mn sites, respectively. PAC results with 111Cd probe nuclei at Mn sites show that the dependence of Bhf with temperature follows the expected behavior for the host magnetization associated with the magnetic ordering of Mn ions. From these results, the antiferromagnetic transition followed by a ferromagnetic ordering is clearly observed. PAC results with 140Ce probe nuclei at Nd sites, however, showed a strong deviation from the Brillouin function, which is attributed to the Ce 4f-electron contribution to Bhf.

  3. Large increase of magnetic hyperfine fields of 5sp-shell impurities in ferromagnets after vacancy trapping

    NASA Astrophysics Data System (ADS)

    de Waard, H.; Hafemeister, D. W.; Niesen, L.; Pleiter, F.

    1981-08-01

    Vacancy trapping by 119Sb impurities implanted in Ni, Co, and Fe gives rise to large changes of the magnetic hyperfine fields Bhf of the 119Sn daughter nuclei. We have measured the following values for the normal substitutional and the vacancy-associated impurity hyperfine fields (in T): SnNi SnCo(fcc) SnFe B(subs)hf +2.06(2) -1.89(2) -8.60(2) B(vac)hf +4.7-7.1 +7.3-14.5 -2.8(2) In all cases, the vacancies associated with the impurities could be "frozen in" up to high temperatures by decoration with post-implanted helium atoms. The substantial increase of the fields can be understood in terms of the conduction-electron polarization model of Blandin and Campbell.

  4. Correlated wave functions and hyperfine splittings of the 2 s state of muonic sup 3,4 He atoms

    SciTech Connect

    Chen, M. )

    1992-02-01

    The correlated wave functions of the 2{ital s} state, (1{ital s}){sub {ital e}}(2{ital s}){sub {mu}} of muonic {sup 4}He and {sup 3}He atoms are calculated by the variational approach, employing an improved set of the Hylleraas-type basis functions to study the 2{ital s} state of muonic He atoms. The energy and radial expectation values are calculated. Our proposed wave functions for the muonic {sup 4}He and {sup 3}He atoms are good enough to describe the electron and muon at small, intermediate, and large values of radial coordinates. The hyperfine splittings of the (1{ital s}){sub {ital e}}(2{ital s}){sub {mu}} muonic {sup 4}He and {sup 3}He atoms are also presented. Including relativistic, QED, and other corrections up to {ital O}({alpha}{sup 2}), we arrive at the values {Delta}{nu}= 4287.01{plus minus}0.10 and 4052.64{plus minus}0.10 MHz for the total hyperfine splittings of the 2{ital s} state of muonic {sup 4}He and {sup 3}He atoms, respectively.

  5. Hyperfine quenching of the metastable {sup 3}P{sub 0,2} states in divalent atoms

    SciTech Connect

    Porsev, Sergey G.; Derevianko, Andrei

    2004-04-01

    Hyperfine quenching rates of the lowest-energy metastable {sup 3}P{sub 0} and {sup 3}P{sub 2} states of Mg, Ca, Sr, and Yb atoms are computed. The calculations are carried out using ab initio relativistic many-body methods. The computed lifetimes may be useful for designing novel ultraprecise optical clocks and trapping experiments with the {sup 3}P{sub 2} fermionic isotopes. The resulting natural widths of the {sup 3}P{sub 0}-{sup 1}S{sub 0} clock transition are 0.44 mHz for {sup 25}Mg, 2.2 mHz for {sup 43}Ca, 7.6 mHz for {sup 87}Sr, 43.5 mHz for {sup 171}Yb, and 38.5 mHz for {sup 173}Yb. Compared to the bosonic isotopes, the lifetime of the {sup 3}P{sub 2} states in fermionic isotopes is noticeably shortened by the hyperfine quenching but still remains long enough for trapping experiments.

  6. Hyperfine-induced spin relaxation of a diffusively moving carrier in low dimensions: Implications for spin transport in organic semiconductors

    SciTech Connect

    Mkhitaryan, V. V.; Dobrovitski, V. V.

    2015-08-24

    The hyperfine coupling between the spin of a charge carrier and the nuclear spin bath is a predominant channel for the carrier spin relaxation in many organic semiconductors. We theoretically investigate the hyperfine-induced spin relaxation of a carrier performing a random walk on a d-dimensional regular lattice, in a transport regime typical for organic semiconductors. We show that in d=1 and 2, the time dependence of the space-integrated spin polarization P(t) is dominated by a superexponential decay, crossing over to a stretched-exponential tail at long times. The faster decay is attributed to multiple self-intersections (returns) of the random-walk trajectories, which occur more often in lower dimensions. We also show, analytically and numerically, that the returns lead to sensitivity of P(t) to external electric and magnetic fields, and this sensitivity strongly depends on dimensionality of the system (d=1 versus d=3). We investigate in detail the coordinate dependence of the time-integrated spin polarization σ(r), which can be probed in the spin-transport experiments with spin-polarized electrodes. We also demonstrate that, while σ(r) is essentially exponential, the effect of multiple self-intersections can be identified in transport measurements from the strong dependence of the spin-decay length on the external magnetic and electric fields.

  7. Hyperfine-induced spin relaxation of a diffusively moving carrier in low dimensions: Implications for spin transport in organic semiconductors

    DOE PAGESBeta

    Mkhitaryan, V. V.; Dobrovitski, V. V.

    2015-08-24

    The hyperfine coupling between the spin of a charge carrier and the nuclear spin bath is a predominant channel for the carrier spin relaxation in many organic semiconductors. We theoretically investigate the hyperfine-induced spin relaxation of a carrier performing a random walk on a d-dimensional regular lattice, in a transport regime typical for organic semiconductors. We show that in d=1 and 2, the time dependence of the space-integrated spin polarization P(t) is dominated by a superexponential decay, crossing over to a stretched-exponential tail at long times. The faster decay is attributed to multiple self-intersections (returns) of the random-walk trajectories, whichmore » occur more often in lower dimensions. We also show, analytically and numerically, that the returns lead to sensitivity of P(t) to external electric and magnetic fields, and this sensitivity strongly depends on dimensionality of the system (d=1 versus d=3). We investigate in detail the coordinate dependence of the time-integrated spin polarization σ(r), which can be probed in the spin-transport experiments with spin-polarized electrodes. We also demonstrate that, while σ(r) is essentially exponential, the effect of multiple self-intersections can be identified in transport measurements from the strong dependence of the spin-decay length on the external magnetic and electric fields.« less

  8. DFT analysis of g and 13C hyperfine coupling tensors for model Ni(I)(CO)(n)L(m) (n = 1-4, L = H2O, OH-) complexes epitomizing surface nickel(I) carbonyls.

    PubMed

    Pietrzyk, Piotr; Podolska, Katarzyna; Sojka, Zbigniew

    2008-11-27

    Relativistic calculations within the spin-orbit mean-field (SOMF) approximation, the zero-order regular approximation (ZORA), and the scalar relativistic method based on the Pauli Hamiltonian were performed for the prediction and interpretation of the electronic g tensor and (13)C hyperfine tensor for a set of model polycarbonyl nickel(I) complexes with aqua or hydroxy coligands. They exhibit extensive similarities with heterogeneous [Ni(I)(CO)(n)]-surface complexes produced upon adsorption of carbon monoxide on Ni(I) ions grafted on silica or inside the zeolite channels. Benchmark calculations showing the influence of the exchange-correlation functional on the g tensor were carried out for well-defined nickel(I) complexes of known structure. On this basis, the SOMF-B3LYP scheme was chosen for calculations of the g tensor, and the obtained results were in satisfactory agreement with literature EPR data found for the [Ni(I)(CO)(n)]/SiO(2) system. The calculated g and A((13)C) tensors allowed polycarbonyl complexes of various stereochemistries to be distinguished. The nature of the Deltag(ii) shifts was assessed in terms of the molecular orbital contributions due to the magnetic-field-induced couplings and their structure sensitivity. The noncoincidence of g and (13)C hyperfine principal axes and their orientation with respect to the molecular framework was also examined. The ability of DFT calculations to follow consistently variations of the EPR parameters induced by stereochemical changes around the Ni(I) center provides an invaluable reference for the interpretation of experimental results. PMID:18986126

  9. Observation of hyperfine mixing in measurements of a magnetic octupole decay in isotopically pure nickel-like 129Xe and 132Xe ions

    SciTech Connect

    Trabert, E; Beiersdorfer, P; Brown, G V

    2006-12-21

    We present measurements of high statistical significance of the rate of the magnetic octupole (M3) decay in nickel-like ions of isotopically pure {sup 129}Xe and {sup 132}Xe. On {sup 132}Xe, an isotope with zero nuclear spin and therefore without hyperfine structure, the lifetime of the metastable level was established as (15.06 {+-} 0.24) ms. On {sup 129}Xe, an additional fast (2.7 {+-} 0.1 ms) decay component was established that represents hyperfine mixing with a level that decays by electric quadrupole (E2) radiation.

  10. High-resolution microwave-optical double-resonance spectroscopy of hyperfine splitting of trapped {sup 113}Cd{sup +} ions

    SciTech Connect

    Jelenkovic, B. M.; Chung, S.; Prestage, J. D.; Maleki, L.

    2006-08-15

    We performed double resonance spectroscopy on the ground-state hyperfine splitting of {sup 113}Cd{sup +} ions trapped in a rf linear trap. The ions were optically pumped by UV light from the {sup 106}Cd lamp and cooled by He buffer gas. The ground-state hyperfine splitting was measured to be 15 199 862 855 Hz with the precision of 1.3x10{sup -11}. The uncertainty stems from the error in extrapolation to zero magnetic field and from the resonance linewidth. This value is 3 Hz lower than the previous high-precision measurements by [Tanaka et al., Phys. Rev. A 53, 3982 (1996)], in which the laser light was used for optical excitation. The potential for a new microwave frequency standard based on the 15.2-GHz ground-state hyperfine splitting of {sup 113}Cd{sup +} ions is also discussed. Stability of the hyperfine frequency of {sup 113}Cd{sup +} ion, with microwaves locked to the hydrogen maser, is {approx}2x10{sup -13}{tau}{sup -1/2}.

  11. Hyperfine excitation of linear molecules by para- and ortho-H{sub 2}: Application to the HCl–H{sub 2} system

    SciTech Connect

    Lanza, Mathieu; Lique, François

    2014-10-28

    The determination of hyperfine structure resolved excitation cross sections and rate coefficients due to H{sub 2} collisions is required to interpret astronomical spectra. In this paper, we present several theoretical approaches to compute these data. An almost exact recoupling approach and approximate sudden methods are presented. We apply these different approaches to the HCl–H{sub 2} collisional system in order to evaluate their respective accuracy. HCl–H{sub 2} hyperfine structure resolved cross sections and rate coefficients are then computed using recoupling and approximate sudden methods. As expected, the approximate sudden approaches are more accurate when the collision energy increases and the results suggest that these approaches work better for para-H{sub 2} than for ortho-H{sub 2} colliding partner. For the first time, we present HCl–H{sub 2} hyperfine structure resolved rate coefficients, computed here for temperatures ranging from 5 to 300 K. The usual Δj{sub 1} = ΔF{sub 1} propensity rules are observed for the hyperfine transitions. The new rate coefficients will significantly help the interpretation of interstellar HCl emission lines observed with current and future telescopes. We expect that these new data will allow a better determination of the HCl abundance in the interstellar medium, that is crucial to understand the interstellar chlorine chemistry.

  12. Nuclear Hyperfine Structure in the Donor – Acceptor Complexes (CH3)3N-BF3 and (CH)33N-B(CH3)3

    EPA Science Inventory

    The donor-acceptor complexes (CH3)3N-BF3 and (CH3)3N-B(CH3)3 have been reinvestigated at high resolution by rotational spectroscopy in a supersonic jet. Nuclear hyperfine structure resulting from both nitrogen and boron has been resolved and quadrupole coupling constants have bee...

  13. Determination of the hyperfine magnetic field in magnetic carbon-based materials: DFT calculations and NMR experiments

    PubMed Central

    Freitas, Jair C. C.; Scopel, Wanderlã L.; Paz, Wendel S.; Bernardes, Leandro V.; Cunha-Filho, Francisco E.; Speglich, Carlos; Araújo-Moreira, Fernando M.; Pelc, Damjan; Cvitanić, Tonči; Požek, Miroslav

    2015-01-01

    The prospect of carbon-based magnetic materials is of immense fundamental and practical importance, and information on atomic-scale features is required for a better understanding of the mechanisms leading to carbon magnetism. Here we report the first direct detection of the microscopic magnetic field produced at 13C nuclei in a ferromagnetic carbon material by zero-field nuclear magnetic resonance (NMR). Electronic structure calculations carried out in nanosized model systems with different classes of structural defects show a similar range of magnetic field values (18–21 T) for all investigated systems, in agreement with the NMR experiments. Our results are strong evidence of the intrinsic nature of defect-induced magnetism in magnetic carbons and establish the magnitude of the hyperfine magnetic field created in the neighbourhood of the defects that lead to magnetic order in these materials. PMID:26434597

  14. Measurement of the blackbody radiation shift of the {sup 133}Cs hyperfine transition in an atomic fountain

    SciTech Connect

    Levi, Filippo; Calonico, Davide; Lorini, Luca; Micalizio, Salvatore; Godone, Aldo

    2004-09-01

    We used a Cs fountain to measure the Stark shift of the ground-state hyperfine transition frequency in cesium (9.2 GHz) due to the electric field of the blackbody radiation. The relative shift at 300 K deduced from our measurements, including the leading and the second-order term in temperature, is (-1.45{+-}0.09)x10{sup -14} and agrees with our recent theoretical evaluation (-1.51{+-}0.07)x10{sup -14} [Micalizio et al. Phys. Rev. A 69, 053401 (2004)]. These values differ from that currently used (-1.735{+-}0.003)x10{sup -14}, with significant implications on frequency standards accuracy, on clocks comparison and on a variety of high-precision physics tests, such as the time stability of fundamental constants.

  15. Direct measurement of excited-state dipole matrix elements using electromagnetically induced transparency in the hyperfine Paschen-Back regime

    NASA Astrophysics Data System (ADS)

    Whiting, Daniel J.; Keaveney, James; Adams, Charles S.; Hughes, Ifan G.

    2016-04-01

    Applying large magnetic fields to gain access to the hyperfine Paschen-Back regime can isolate three-level systems in a hot alkali metal vapors, thereby simplifying usually complex atom-light interactions. We use this method to make the first direct measurement of the |<5 P ||e r ||5 D >| matrix element in 87Rb. An analytic model with only three levels accurately models the experimental electromagnetically induced transparency spectra and extracted Rabi frequencies are used to determine the dipole matrix element. We measure |<5 P3 /2||e r ||5 D5 /2>| =(2.290 ±0 .002stat±0 .04syst) e a0 , which is in excellent agreement with the theoretical calculations of Safronova, Williams, and Clark [Phys. Rev. A 69, 022509 (2004), 10.1103/PhysRevA.69.022509].

  16. Determination of the hyperfine magnetic field in magnetic carbon-based materials: DFT calculations and NMR experiments

    NASA Astrophysics Data System (ADS)

    Freitas, Jair C. C.; Scopel, Wanderlã L.; Paz, Wendel S.; Bernardes, Leandro V.; Cunha-Filho, Francisco E.; Speglich, Carlos; Araújo-Moreira, Fernando M.; Pelc, Damjan; Cvitanić, Tonči; Požek, Miroslav

    2015-10-01

    The prospect of carbon-based magnetic materials is of immense fundamental and practical importance, and information on atomic-scale features is required for a better understanding of the mechanisms leading to carbon magnetism. Here we report the first direct detection of the microscopic magnetic field produced at 13C nuclei in a ferromagnetic carbon material by zero-field nuclear magnetic resonance (NMR). Electronic structure calculations carried out in nanosized model systems with different classes of structural defects show a similar range of magnetic field values (18-21 T) for all investigated systems, in agreement with the NMR experiments. Our results are strong evidence of the intrinsic nature of defect-induced magnetism in magnetic carbons and establish the magnitude of the hyperfine magnetic field created in the neighbourhood of the defects that lead to magnetic order in these materials.

  17. Liquid helium-free cryostat and hermetically sealed cryogenic microwave cavity for hyperfine spectroscopy of antiprotonic helium

    PubMed Central

    Massiczek, O.; Friedreich, S.; Juhász, B.; Widmann, E.; Zmeskal, J.

    2011-01-01

    The design and properties of a new cryogenic set-up for laser–microwave–laser hyperfine structure spectroscopy of antiprotonic helium – an experiment performed at the CERN-Antiproton Decelerator (AD), Geneva, Switzerland – are described. Similar experiments for 4He have been performed at the AD for several years. Due to the usage of a liquid helium operated cryostat and therefore necessary refilling of coolants, a loss of up to 10% beamtime occurred. The decision was made to change the cooling system to a closed-circuit cryocooler. New hermetically sealed target cells with minimised 3He gas volume and different dimensions of the microwave resonator for measuring the 3He transitions were needed. A new set-up has been designed and tested at Stefan Meyer Institute in Vienna before being used for the 2009 and 2010 beamtimes at the AD. PMID:22267883

  18. Determination of the hyperfine magnetic field in magnetic carbon-based materials: DFT calculations and NMR experiments.

    PubMed

    Freitas, Jair C C; Scopel, Wanderlã L; Paz, Wendel S; Bernardes, Leandro V; Cunha-Filho, Francisco E; Speglich, Carlos; Araújo-Moreira, Fernando M; Pelc, Damjan; Cvitanić, Tonči; Požek, Miroslav

    2015-01-01

    The prospect of carbon-based magnetic materials is of immense fundamental and practical importance, and information on atomic-scale features is required for a better understanding of the mechanisms leading to carbon magnetism. Here we report the first direct detection of the microscopic magnetic field produced at (13)C nuclei in a ferromagnetic carbon material by zero-field nuclear magnetic resonance (NMR). Electronic structure calculations carried out in nanosized model systems with different classes of structural defects show a similar range of magnetic field values (18-21 T) for all investigated systems, in agreement with the NMR experiments. Our results are strong evidence of the intrinsic nature of defect-induced magnetism in magnetic carbons and establish the magnitude of the hyperfine magnetic field created in the neighbourhood of the defects that lead to magnetic order in these materials. PMID:26434597

  19. Anisotropic hyperfine interactions limit the efficiency of spin-exchange optical pumping of ³He nuclei.

    PubMed

    Tscherbul, T V; Zhang, P; Sadeghpour, H R; Dalgarno, A

    2011-07-01

    We use accurate ab initio and quantum scattering calculations to demonstrate that the maximum ³He spin polarization that can be achieved in spin-exchange collisions with potassium (³⁹K) and silver (¹⁰⁷Ag) atoms is limited by the anisotropic hyperfine interaction. We find that spin exchange in Ag-He collisions occurs much faster than in K-He collisions over a wide range of temperatures (10-600 K). Our analysis indicates that measurements of trap loss rates of ²S atoms in the presence of cold ³He gas may be used to probe anisotropic spin-dependent interactions in atom-He collisions. PMID:21797604

  20. Singlet-triplet electron scattering admixture due to fine- and hyper-fine interactions in Cs Rydberg molecules

    NASA Astrophysics Data System (ADS)

    Markson, Samuel; Rittenhouse, Seth; Sadeghpour, Hossein

    2016-05-01

    We will present the admixture of singlet electron scattering into the more dominant triplet scattering in the formation of ultracold Cs Rydberg molecules excited into non-zero electronic angular momentum states. This admixture comes about due to both spin-orbit (SO) coupling in the Rydberg atom as well as the hyperfine (HF) coupling in the ground state atom. In Cs, the Rydberg SO and ground HF interactions are on par. The interaction between the Rydberg electron and the ground state atom includes both s-wave and p-wave scattering components which can cause additional mixing of electronic Rydberg states in the bound molecules. We intend to apply the formalism to Rydberg excitation in Cs in p and d states and will give a progress report at the meeting.

  1. Using bound exciton transitions to optically resolve neutral donor hyperfine states of various donor species in Silicon-28

    NASA Astrophysics Data System (ADS)

    Salvail, Jeff; Dluhy, Phillip; Saeedi, Kamyar; Szech, Michael; Riemann, Helge; Abromisov, Nikolai; Becker, Peter; Pohl, Hans-Joachim; Thewalt, Michael

    2014-03-01

    Phosphorus in silicon is established as a promising resource for use in quantum information processing tasks. The neutral donor hyperfine states have been shown to have record long coherence times, high fidelity gates via RF pulses, and projective readout via optical bound exciton transitions. As Shannon's theory of information tells us, we can process more information in an alphabet of more symbols, so there is motivation to look at donors with higher nuclear spin than the I = 1 / 2 of 31P, which provide access to Hilbert spaces of dimension greater than two. In this talk I will describe optical studies of the donors 75As (I = 3 / 2), 121Sb (I = 5 / 2), and 209Bi (I = 9 / 2) in 28Si.

  2. Temperature dependence of the magnetic hyperfine field at an s-p impurity diluted in RNi2

    NASA Astrophysics Data System (ADS)

    de Oliveira, A. L.; Chaves, C. M.; Oliveira, N. A. de; Troper, A.

    2016-03-01

    We study the formation of local magnetic moments and magnetic hyperfine fields at an s-p impurity diluted in intermetallic Laves phase compounds RNi2 (R=Nd, Sm, Gd, Tb, Dy) at finite temperatures. We start with a clean host and later the impurity is introduced. The host has two-coupled (R and Ni) sublattice Hubbard Hamiltonians but the Ni sublattice can be disregarded because its d band, being full, is magnetically ineffective. Also, the effect of the 4f electrons of R is represented by the polarization they produce on the d band. This leaves us with a lattice of effective rare earth R-ions with polarized electrons. For the dd electronic interaction we use the Hubbard-Stratonovich identity in a functional integral approach in the static saddle point approximation.

  3. Steps towards the hyperfine splitting measurement of the muonic hydrogen ground state: pulsed muon beam and detection system characterization

    NASA Astrophysics Data System (ADS)

    Adamczak, A.; Baccolo, G.; Bakalov, D.; Baldazzi, G.; Bertoni, R.; Bonesini, M.; Bonvicini, V.; Campana, R.; Carbone, R.; Cervi, T.; Chignoli, F.; Clemenza, M.; Colace, L.; Curioni, A.; Danailov, M.; Danev, P.; D'Antone, I.; De Bari, A.; De Vecchi, C.; De Vincenzi, M.; Furini, M.; Fuschino, F.; Gadedjisso-Tossou, K. S.; Guffanti, D.; Iaciofano, A.; Ishida, K.; Iugovaz, D.; Labanti, C.; Maggi, V.; Margotti, A.; Marisaldi, M.; Mazza, R.; Meneghini, S.; Menegolli, A.; Mocchiutti, E.; Moretti, M.; Morgante, G.; Nardò, R.; Nastasi, M.; Niemela, J.; Previtali, E.; Ramponi, R.; Rachevski, A.; Rignanese, L. P.; Rossella, M.; Rossi, P. L.; Somma, F.; Stoilov, M.; Stoychev, L.; Tomaselli, A.; Tortora, L.; Vacchi, A.; Vallazza, E.; Zampa, G.; Zuffa, M.

    2016-05-01

    The high precision measurement of the hyperfine splitting of the muonic-hydrogen atom ground state with pulsed and intense muon beam requires careful technological choices both in the construction of a gas target and of the detectors. In June 2014, the pressurized gas target of the FAMU experiment was exposed to the low energy pulsed muon beam at the RIKEN RAL muon facility. The objectives of the test were the characterization of the target, the hodoscope and the X-ray detectors. The apparatus consisted of a beam hodoscope and X-rays detectors made with high purity Germanium and Lanthanum Bromide crystals. In this paper the experimental setup is described and the results of the detector characterization are presented.

  4. Supergranular Parameters

    NASA Astrophysics Data System (ADS)

    Udayashankar, Paniveni

    2016-07-01

    I study the complexity of supergranular cells using intensity patterns from Kodaikanal solar observatory. The chaotic and turbulent aspect of the solar supergranulation can be studied by examining the interrelationships amongst the parameters characterizing supergranular cells namely size, horizontal flow field, lifetime and physical dimensions of the cells and the fractal dimension deduced from the size data. The findings are supportive of Kolmogorov's theory of turbulence. The Data consists of visually identified supergranular cells, from which a fractal dimension 'D' for supergranulation is obtained according to the relation P α AD/2 where 'A' is the area and 'P' is the perimeter of the supergranular cells. I find a fractal dimension close to about 1.3 which is consistent with that for isobars and suggests a possible turbulent origin. The cell circularity shows a dependence on the perimeter with a peak around (1.1-1.2) x 105 m. The findings are supportive of Kolmogorov's theory of turbulence.

  5. 57 Fe Mössbauer and X-ray characterisation of sandstones

    NASA Astrophysics Data System (ADS)

    Mulaba-Bafubiandi, A. F.; Waanders, F. B.

    2013-04-01

    Sandstones from the Free State province in South Africa have been mined and processed mainly by small scale and artisanal miners in the rural areas. In the present investigation basic fire proof and water absorption tests, X-ray and γ-ray based characterisation techniques were used to study the sandstones. The collected samples were grouped according to their apparent colour in day light conditions and the elemental analysis showed the presence of a high amount of oxygen (>52%) and silicon (>38%) with Mn, Al, Fe and Ca as major elements in proportions related to the colour distribution of the various sandstones. The uniaxial compressive stress was found to be the highest (56 MPa) for the greyish sandstone and the lowest (8 MPa) for the white sandstone sample, also associated with the lowest (Al+Fe)/Si value of 0.082. The humidity test showed that the 6 % water absorption was lower than the recommended ASTM value of 8 %. The sandstone samples were also subjected to various high temperatures to simulate possible fire conditions and it was found that the non alteration of the mineral species might be one of the reasons why the sandstones are regarded as the most refractory amongst the building materials typically used. Mössbauer spectroscopy revealed that iron is present in all the sandstones, mainly as Fe3 + with the black sandstone showing an additional presence of 3 % Fe2 + indicating that a higher iron content coupled to higher silicon content, contributes to an increase in the uniaxial compressive strength.

  6. Effect of uniaxial tensile stress on the isomer shift of 57Fe in fcc stainless steels

    NASA Astrophysics Data System (ADS)

    Ratner, E.; Ron, M.

    1982-05-01

    The electron wave-function response to uniaxial tensile stress in fcc steels (SS310 and SS316) was investigated through the isomer shift of the Mössbauer effect. Stresses up to 12 kbar (the ultimate tensile stress is approximately 14 kbar) were applied at room temperature. The isomer shift changes linearly in these circumstances. It is concluded that, as in the case of hydrostatic pressure, the paramount factor here is the volume strain of the wave functions of 4S electrons.

  7. Investigations of Iron Minerals Formed by Dissimilatory Alkaliphilic Bacterium with {sup 57}Fe Moessbauer Spectroscopy

    SciTech Connect

    Chistyakova, N. I.; Rusakov, V. S.; Shapkin, A. A.; Zhilina, T. N.; Zavarzina, D. G.; Kohout, J.

    2010-07-13

    Anaerobic alkaliphilic bacterium of Geoalkalibacter ferrihydriticus type (strain Z-0531), isolated from a bottom sediment sample from the weakly mineralized soda Lake Khadyn, have been analyzed. The strain uses the amorphous Fe(III)-hydroxide (AFH) as an electron acceptor and acetate CH{sub 3}COO{sup -} as an electron donor. Moessbauer investigations of solid phase samples obtained during the process of the bacterium growth were carried out at room temperature, 77.8 K, 4.2 K without and with the presence of an external magnetic field (6 T) applied perpendicular to the {gamma}-bebam.

  8. Spectrum, radial wave functions, and hyperfine splittings of the Rydberg states in heavy alkali-metal atoms

    NASA Astrophysics Data System (ADS)

    Sanayei, Ali; Schopohl, Nils

    2016-07-01

    for the hyperfine splitting constant An,j ,0 (HFS ). As an application we consider recent spectroscopic data for the hyperfine splittings of the isotopes 85Rb and 87Rb and find a remarkable agreement with the predicted scaling relation An,j ,0 (HFS )=const .

  9. Blackbody radiation shift, multipole polarizabilities, oscillator strengths, lifetimes, hyperfine constants, and excitation energies in Ca{sup +}

    SciTech Connect

    Safronova, M. S.; Safronova, U. I.

    2011-01-15

    A systematic study of Ca{sup +} atomic properties is carried out using a high-precision relativistic all-order method where all single, double, and partial triple excitations of the Dirac-Fock wave functions are included to all orders of perturbation theory. Reduced matrix elements, oscillator strengths, transition rates, and lifetimes are determined for the levels up to n=7. Recommended values and estimates of their uncertainties are provided for a large number of electric-dipole transitions. Electric-dipole scalar polarizabilities for the 5s, 6s, 7s, 8s, 4p{sub j}, 5p{sub j}, 3d{sub j}, and 4d{sub j} states and tensor polarizabilities for the 4p{sub 3/2}, 5p{sub 3/2}, 3d{sub j}, and 4d{sub j} states in Ca{sup +} are calculated. Methods are developed to accurately treat the contributions from highly excited states, resulting in significant (factor of 3) improvement in the accuracy of the 3d{sub 5/2} static polarizability value, 31.8(3)a{sub 0}{sup 3}, in comparison with the previous calculation [Arora et al., Phys. Rev. A 76, 064501 (2007).]. The blackbody radiation shift of the 4s-3d{sub 5/2} clock transition in Ca{sup +} is calculated to be 0.381(4) Hz at room temperature, T=300 K. Electric-quadrupole 4s-nd and electric-octupole 4s-nf matrix elements are calculated to obtain the ground-state multipole E2 and E3 static polarizabilities. Excitation energies of the ns, np, nd, nf, and ng states with n{<=} 7 in are evaluated and compared with experiment. Recommended values are provided for the 7p{sub 1/2}, 7p{sub 3/2}, 8p{sub 1/2}, and 8p{sub 3/2} removal energies for which experimental measurements are not available. The hyperfine constants A are determined for the low-lying levels up to n=7. The quadratic Stark effect on hyperfine structure levels of {sup 43}Ca{sup +} ground state is investigated. These calculations provide recommended values critically evaluated for their accuracy for a number of Ca{sup +} atomic properties for use in planning and analysis of

  10. Proton, muon and ¹³C hyperfine coupling constants of C₆₀X and C₇₀X (X = H, Mu).

    PubMed

    Brodovitch, Jean-Claude; Addison-Jones, Brenda; Ghandi, Khashayar; McKenzie, Iain; Percival, Paul W

    2015-01-21

    The reaction of H atoms with fullerene C70 has been investigated by identifying the radical products formed by addition of the atom muonium (Mu) to the fullerene in solution. Four of the five possible radical isomers of C70Mu were detected by avoided level-crossing resonance (μLCR) spectroscopy, using a dilute solution of enriched (13)C70 in decalin. DFT calculations were used to predict muon and (13)C isotropic hyperfine constants as an aid to assigning the observed μLCR signals. Computational methods were benchmarked against previously published experimental data for (13)C60Mu in solution. Analysis of the μLCR spectrum resulted in the first experimental determination of (13)C hyperfine constants in either C70Mu or C70H. The large number of values confirms predictions that the four radical isomers have extended distributions of unpaired electron spin. PMID:25460845

  11. Hyperfine structures and Landé g{sub J}-factors for n=2 states in beryllium-, boron-, carbon-, and nitrogen-like ions from relativistic configuration interaction calculations

    SciTech Connect

    Verdebout, S.; Nazé, C.; Rynkun, P.; Godefroid, M.

    2014-09-15

    Energy levels, hyperfine interaction constants, and Landé g{sub J}-factors are reported for n=2 states in beryllium-, boron-, carbon-, and nitrogen-like ions from relativistic configuration interaction calculations. Valence, core–valence, and core–core correlation effects are taken into account through single and double-excitations from multireference expansions to increasing sets of active orbitals. A systematic comparison of the calculated hyperfine interaction constants is made with values from the available literature.

  12. Calculation of vibrational branching ratios and hyperfine structure of 24Mg19F and its suitability for laser cooling and magneto-optical trapping

    NASA Astrophysics Data System (ADS)

    Xu, Liang; Yin, Yanning; Wei, Bin; Xia, Yong; Yin, Jianping

    2016-01-01

    More recently, laser cooling of the diatomic radical magnesium monofluoride (24Mg19F ) is being experimentally preformed [Appl. Phys. Express 8, 092701 (2015), 10.7567/APEX.8.092701 and Opt. Express 22, 28645 (2014), 10.1364/OE.22.028645] and was also studied theoretically [Phys. Rev. A 91, 042511 (2015), 10.1103/PhysRevA.91.042511]. However, some important problems still remain unsolved, so, in our paper, we perform further theoretical study for the feasibility of laser cooling and trapping the 24Mg19F molecule. At first, the highly diagonal Franck-Condon factors of the main transitions are verified by the closed-form approximation, Morse approximation, and Rydberg-Klein-Rees inversion methods, respectively. Afterwards, we investigate the lower X 2Σ1/2 + hyperfine manifolds using a quantum effective Hamiltonian approach and obtain the zero-field hyperfine spectrum with an accuracy of less than 30 kHz ˜5 μ K compared with the experimental results, and then find out that one cooling beam and one or two repumping beams with their first-order sidebands are enough to implement an efficient laser slowing and cooling of 24Mg19F . Meanwhile, we also calculate the accurate hyperfine structure magnetic g factors of the rotational state (X 2Σ1/2 +,N =1 ) and briefly discuss the influence of the external fields on the hyperfine structure of 24Mg19F as well as its possibility of preparing three-dimensional magneto-optical trapping. Finally we give an explanation for the difference between the Stark and Zeeman effects from the perspective of parity and time reversal symmetry. Our study shows that, besides appropriate excitation wavelengths, the short lifetime for the first excited state A 2Π1 /2 , and lighter mass, the 24Mg19F radical could be a good candidate molecule amenable to laser cooling and magneto-optical trapping.

  13. Magnetic properties and hyperfine interactions in Cr8, Cr7Cd, and Cr7Ni molecular rings from 19F-NMR

    SciTech Connect

    Bordonali, L; Garlatti, E; Casadei, C M; Furukawa, Y; Lascialfari, A; Carretta, S; Troiani, F; Timco, G; Winpenny, R E; Borsa, F

    2014-04-14

    A detailed experimental investigation of the 19F nuclear magnetic resonance is made on single crystals of the homometallic Cr₈ antiferromagnetic molecular ring and heterometallic Cr₇Cd and Cr₇ Ni rings in the low temperature ground state. Since the F- ion is located midway between neighboring magnetic metal ions in the ring, the 19F-NMR spectra yield information about the local electronic spin density and ¹⁹F hyperfine interactions. In Cr8, where the ground state is a singlet with total spin S T = 0, the ¹⁹F-NMR spectra at 1.7 K and low external magnetic field display a single narrow line, while when the magnetic field is increased towards the first level crossing field, satellite lines appear in the ¹⁹F-NMR spectrum, indicating a progressive increase in the Boltzmann population of the first excited state S T = 1. In the heterometallic rings, Cr₇Cd and Cr₇ Ni, whose ground state is magnetic with S T = 3/2 and S T = 1/2, respectively, the ¹⁹F-NMR spectrum has a complicated structure which depends on the strength and orientation of the magnetic field, due to both isotropic and anisotropic transferred hyperfine interactions and classical dipolar interactions. From the 19F-NMR spectra in single crystals we estimated the transferred hyperfine constants for both the F⁻-Ni2⁺ and the F⁻-Cd2⁺ bonds. The values of the hyperfine constants compare well to the ones known for F⁻-Ni2⁺ in KNiF₃ and NiF₂ and for F⁻-Cr³⁺ in K₂NaCrF₆. The results are discussed in terms of hybridization of the 2s, 2p orbitals of the F⁻ ion and the d orbitals of the magnetic ion. Finally, we discuss the implications of our results for the electron-spin decoherence.

  14. Sub-Doppler Spectra of Infrared Hyperfine Transitions of Nitric Oxide Using a Pulse Modulated Quantum Cascade Laser: Rapid Passage, Free Induction Decay and the AC Stark Effect

    SciTech Connect

    Duxbury, Geoffrey; Kelly, James F.; Blake, Thomas A.; Langford, Nigel

    2012-05-07

    Using a low power, rapid (nsec) pulse-modulated quantum cascade (QC) laser, collective coherent effects in the 5 {micro}m spectrum of nitric oxide have been demonstrated by the observation of sub-Doppler hyperfine splitting and also Autler-Townes splitting of Doppler broadened lines. For nitrous oxide, experiments and model calculations have demonstrated that two main effects occur with ulsemodulated (chirped) quantum cascade lasers: free induction decay signals, and signals induced by rapid passage during the laser chirp. In the open shell molecule, NO, in which both {Lambda}-doubling splitting and hyperfine structure occur, laser field-induced coupling between the hyperfine levels of the two {Lambda}-doublet components can induce a large AC Stark effect. This may be observed as sub-Doppler structure, field-induced splittings, or Autler-Townes splitting of a Doppler broadened line. These represent an extension of the types of behaviour observed in the closed shell molecule nitrous oxide, using the same apparatus, when probed with an 8 {micro}m QC laser.

  15. On the origin of the hyperfine structure in the photoinduced EPR spectrum of [Pt(en) 2]Pt(en) 2Cl 2](ClO 4) 4

    NASA Astrophysics Data System (ADS)

    Arrington, C. A.; Unkefer, C. J.; Donohoe, R. J.; Huckett, S. C.; Kurita, S.; Swanson, B. I.

    1992-12-01

    The nitrogen isotope dependence of the EPR spectrum of the photoinduced paramagnetic defects in the halide-bridged platinum linear chain complex [Pt(en) 2][Pt(en) 2Cl 2](ClO 4) 4 (en = ethylenediamine) has been studied in order to clarify the origin of the 16G hyperfine structure which is superimposed on the 180G hyperfine pattern due to two equivalent Pt nuclei. An earlier study attributed the 16G pattern to the equatorial chelating nitrogens: however, we find that the EPR spectrum obtained for the 15N-substituted species is identical to that obtained for the normal isotopic species, demonstrating that these off-axis nitrogens are not the origin of this splitting. On the basis of this observation and simulations of the EPR spectrum, we attribute the 16G hyperfine pattern to coupling with three or more chlorine nuclei on the chain axis. The origin of the photoinduced paramagnetic defect in PtCl, whether polaronic or neutral kink soliton, is discussed in view of this new data. These results clearly demonstrate the importance of including halide orbitals in many-body models of the quasi-one-dimensional MX chain solids.

  16. Precise measurements of 203 Tl and 205 Tl excited state hyperfine splittings and isotope shifts using two-step vapor cell spectroscopy

    NASA Astrophysics Data System (ADS)

    Majumder, P. K.; Cheng, Sau Man; Rupasinghe, P. M.

    2016-05-01

    We have undertaken a series of high-precision atomic structure measurement in thallium to test ongoing ab initio atomic structure calculations of relevance to symmetry violation tests in this element. We are currently completing two-step spectroscopy measurements of the 8P1 / 2 and 8P3 / 2 hyperfine structure and isotope shift using a heated thallium vapor cell and two external cavity semiconductor diode lasers. One laser, locked to the thallium 6P1 / 2 --> 7S1 / 2 378 nm transition excites one or both naturally-occurring isotopes to an intermediate state. A second red laser overlaps the UV beam within the thallium vapor cell in both a co-propagating and counter-propagating configuration. Analysis of subsequent Doppler-free absorption spectra of the 7S1 / 2 --> 8P1 / 2 , 3 / 2 visible transitions allows us to extract both hyperfine and isotope shift information for these excited states with uncertainties below 1 MHz. Frequency modulation of the red laser provides convenient in situ frequency calibration. Recent measurements in our group have shown significant discrepancies from older hyperfine structure measurements in thallium excited states. Current results will be presented. Work supported by NSF Grant # 1404206.

  17. Laser-Induced Optical Pumping Measurements of Cross Section for Fine- and Hyperfine-Structure Transitions in Sodium Induced by Collisions with Helium and Argon Atoms

    NASA Technical Reports Server (NTRS)

    Dobson, Chris C.; Sung, C. C.

    1999-01-01

    Optical pumping of the ground states of sodium can radically alter the shape of the laser-induced fluorescence excitation spectrum, complicating measurements of temperature, pressure, etc., which are based on these spectra. Modeling of the fluorescence using rate equations for the eight hyperfine states of the sodium D manifolds can be used to quantify the contribution to the ground state pumping of transitions among the hyperfine excited states induced by collisions with buffer gas atoms. This model is used here to determine, from the shape of experimental spectra, cross sections lor DELTA.F transitions of the P(sub 3/2) state induced by collisions with helium and argon atoms, for a range of values assumed for the P(sub 1/2), DELTA.F cross sections. The hyperfine cross sections measured using this method, which to our knowledge is novel, are compared with cross sections for transitions involving polarized magnetic substates m(sub F) measured previously using polarization sensitive absorption. Also, fine-structure transition cross sections were measured in the pumped vapor, giving agreement with previous measurements made in the absence of pumping.

  18. Laser Induced Optical Pumping Measurements of Cross Sections for Fine and Hyperfine Structure Transitions in Sodium Induced by Collisions with Helium Argon Atoms

    NASA Technical Reports Server (NTRS)

    Dobson, Chris C.; Sung, C. C.

    1998-01-01

    Optical pumping of the ground states of sodium can radically alter the shape of the laser induced fluorescence excitation spectrum, complicating measurements of temperature, pressure, etc., which are based on these spectra. Modeling of the fluorescence using rate equations for the eight hyperfine states of the sodium D manifolds can be used to quantify the contribution to the ground state pumping of transitions among the hyperfine excited states induced by collisions with buffer gas atoms. This model is used here to determine, from the shape of experimental spectra, cross sections for (Delta)F transitions of the P(sub 3/2) state induced by collisions with helium and argon atoms, for a range of values assumed for the P(sub 1/2), (Delta)F cross sections. The hyperfine cross sections measured using this method, which is thought to be novel, are compared with cross sections for transitions involving polarized magnetic substates, m(sub F), measured previously using polarization sensitive absorption. Also, fine structure transition ((Delta)J) cross sections were measured in the pumped vapor, giving agreement with previous measurements made in the absence of pumping.

  19. NiFe2O4 nanorod: porosity effect on spin canting, quadrupole splitting and hyperfine magnetic properties

    NASA Astrophysics Data System (ADS)

    Mondal, Tuhin S.; Bhattacharjee, Swarupananda; Roychowdhury, Anirban; Majumder, Santanab; Das, Dipankar; Mitra, Manoj K.; Ghosh, Chandan K.

    2015-04-01

    Porous nickel ferrite nanorods having diameter ˜200 nm and length ˜2.5 to 3.0 μm were synthesized by microemulsion method followed by calcination at 450 °C. The morphology and structure of the final as well as intermediate materials, formed during this method, were characterized by x-ray diffraction, field emission scanning electron microscope, high resolution transmission electron microscope and Fourier transform infrared spectroscopy. Positron annihilation spectroscopy was used to identify the structural defects such as vacancies and surface disorder, and to find out the porosity of the synthesized nanorods. Mössbauer spectroscopy was used to determine the cation distribution and magnetic hyperfine property of the nanorods. Detailed magnetic characterization by measuring magnetization as a function of magnetic field and temperature were examined by physical property measurement system and SQUID magnetometer, respectively. The reduced saturation magnetization (Ms = 20.3 emu gm-1) and enhanced coercive (Hc = 37 Oe) field of our synthesized samples was explained on the basis of surface electron effect. Moreover, formation mechanism and effect of precursor materials were also discussed.

  20. Polarized scattering with Paschen-Back effect, hyperfine structure, and partial frequency redistribution in magnetized stellar atmospheres

    SciTech Connect

    Sowmya, K.; Nagendra, K. N.; Sampoorna, M.; Stenflo, J. O. E-mail: knn@iiap.res.in E-mail: stenflo@astro.phys.ethz.ch

    2014-05-10

    F-state interference significantly modifies the polarization produced by scattering processes in the solar atmosphere. Its signature in the emergent Stokes spectrum in the absence of magnetic fields is depolarization in the line core. In the present paper, we derive the partial frequency redistribution (PRD) matrix that includes interference between the upper hyperfine structure states of a two-level atom in the presence of magnetic fields of arbitrary strengths. The theory is applied to the Na I D{sub 2} line that is produced by the transition between the lower J = 1/2 and upper J = 3/2 states which split into F states because of the coupling with the nuclear spin I{sub s} = 3/2. The properties of the PRD matrix for the single-scattering case is explored, in particular, the effects of the magnetic field in the Paschen-Back regime and their usefulness as a tool for the diagnostics of solar magnetic fields.

  1. Identification of the altered pyrrole in the isomeric sulfmyoglobins: hyperfine shift patterns as indicators of ring saturation in ferric chlorins

    SciTech Connect

    Chatfield, M.J.; La Mar, G.N.; Smith, K.M.; Leung, H.K.; Pandey, R.K.

    1988-03-08

    Analysis of the /sup 1/H NMR hyperfine shift patterns of isomeric sulfmyoglobins is carried out in the met-aquo and met-cyano states to determine the site of saturation in each protein. The utility of the patterns for structure elucidation is established by specific deuterium labeling of heme methyls of the terminal base product. On the basis of the know saturation of ring B in this isomer. The methyl resonance of the saturated ring is found to have strongly attenuated contact shift. Thus, the heme methyl contact shift pattern is diagnostic for the saturated pyrrole in the high-spin state. This rationale is then applied to analyze the assigned NMR spectra of the initial and terminal acid sulfmyoglobin products, revealing that the same ring B is saturated in each isomer. In contrast, the heme methyl contact shift pattern in low-spin ferric complexes reveals that the methyls both on the affected pyrrole and on the trans pyrrole are influenced similarly on sulfmyoglobin formation, precluding the use of this methyl shift pattern as a unique indicator of the site of saturation. Identification of exchangeable proximal histidine resonances for met-aquo sulfmyoglobin complexes with shifts similar to that in native myoglobin dictates inconsequential axial alterations in the sulfmyoglobins, while location of downfield meso proton resonances analogous to those of the native protein demonstrates the retention of the coordinate water in the active site of met-sulfmyoglobin.

  2. Complete hyperfine Paschen-Back regime at relatively small magnetic fields realized in potassium nano-cell

    NASA Astrophysics Data System (ADS)

    Sargsyan, A.; Tonoyan, A.; Hakhumyan, G.; Leroy, C.; Pashayan-Leroy, Y.; Sarkisyan, D.

    2015-04-01

    A one-dimensional nano-metric-thin cell (NC) filled with potassium metal has been built and used to study optical atomic transitions in external magnetic fields. These studies benefit from the remarkable features of the NC allowing one to use λ/2 and λ methods for effective investigations of individual transitions of the K D 1 line. The methods are based on strong narrowing of the absorption spectrum of the atomic column of thickness L equal to λ/2 and to λ (with λ = 770 \\text{nm} being the resonant laser radiation wavelength). In particular, for a π-polarized radiation excitation the λ-method allows us to resolve eight atomic transitions (in two groups of four atomic transitions) and to reveal two remarkable transitions that we call guiding transitions (GT). The probabilities of all other transitions inside the group (as well as the frequency slope vs. magnetic field) tend to the probability and to the slope of GT. Note that for circular polarization there is one group of four transitions and GT do not exist. Among eight transitions there are also two transitions (forbidden for B = 0 ) with the probabilities undergoing strong modification under the influence of magnetic fields. Practically the complete hyperfine Paschen-Back regime is observed at relatively low (∼ 1 \\text{kG}) magnetic fields. Note that for the K D 2 line GT are absent. Theoretical models describe the experiment very well.

  3. A Initio Mr-Rci Calculations of ((n - 1)D + Ns)(n) Atomic Bound States: Application to Hyperfine Structure and Electron Affinity Studies.

    NASA Astrophysics Data System (ADS)

    Datta, Debasis

    Systematic inclusion of many-body effects in open d and f subshell atoms has long been known as a formidable challenge in atomic structure theory. Due to the presence of competing relativistic effects in such systems, an appropriate theoretical approach needs to incorporate electron correlation within the framework of the Special Theory of Relativity. To this aim, the Relativistic Configuration Interaction methodology as developed by Beck and others has been extended and applied to multi-reference situations in ((n - 1)d + ns) ^{rm N} type valence configurations. Specific focus has been on the hyperfine structure and electron affinity studies of the transition metal ions and the rare earths respectively. Energies and magnetic dipole and electric quadrupole hyperfine structure constants of all the fifteen Zr II (4d + 5s)^3 J = 0.5, 1.5 levels and the twenty one Nb II (4d + 5s)^4 J = 2 levels have been determined with unprecedented accuracies. The average errors in energy are 0.087 eV and 0.050 eV for Zr II J = 3/2 & 1/2 respectively while that for the ten bottom levels of Nb II J = 2 is 0.055 eV. For the levels known experimentally, the corresponding errors in magnetic dipole hyperfine structure constants are 9.2%, 31.8% and 3.8%. Quite a few of the many-body hyperfine constant values exhibit striking improvements over the Multi-Configurational Dirac Fock values. A new value of nuclear quadrupole moment has also been predicted for Zr II. In all cases certain previous level assignments have been corrected and five previously unknown levels have been identified in Nb II. The rigorous systematics of the many-body effects important for the energy level and hyperfine structure of these systems has been presented including core-valence and core-core effects. Contrary to the conventional wisdom and theoretical predictions of the last decade, the attachment of an f electron has been discarded as the most likely mechanism for the formation of Lanthanide and Actinide negative

  4. Energy-Level Related Nuclear-Spin Effects and Super-Hyperfine Spectral Patterns: how Molecules do Self-Nmr

    NASA Astrophysics Data System (ADS)

    Harter, William; Mitchell, Justin

    2009-06-01

    At several points in his defining works on molecular spectroscopy, Herzberg notes that ``because nuclear moments ldots are so very slight ldots transitions between species ldots are very strictly forbiddenldots '' Herzberg's most recent statement of such selection rules pertained to spherical top spin-species. It has since been shown that spherical top species (as well as those of lower symmetry molecules) converge exponentially with momentum quanta J and K to degenerate level clusters wherein even ``very slight'' nuclear fields and moments cause pervasive resonance and total spin species mixing. Ultra-high resolution spectra of Borde, et .al and Pfister et .al shows how SF_6 and SiF_4 Fluorine nuclear spin levels rearrange from total-spin multiplets to NMR-like patterns as their superfine structure converges. Similar super-hyperfine effects are anticipated for lower symmetry molecules exhibiting converging superfine level-clusters. Examples include PH_3 molecules and asymmetric tops. Following this we consider models that treat nuclear spins as coupled rotors undergoing generalized Hund-case transitions from spin-lab-momentum coupling to various spin-rotor correlations. G. A. Herzberg, Electronic Spectra of Polyatomic Molecules, (Von Norstrand Rheinhold 1966) p. 246. W G. Harter and C. W Patterson, Phys. Rev. A 19, 2277 (1979) W. G. Harter, Phys. Rev. A 24, 192 (1981). Ch. J. Borde, J. Borde, Ch. Breant, Ch. Chardonnet, A. Van Lerberghe, and Ch. Salomon, in Laser Spectroscopy VII, T. W Hensch and Y. R. Shen, eds. (Springer-Verlag, Berlin, 1985). O. Pfister, F. Guernet, G. Charton, Ch. Chardonnet, F. Herlemont, and J. Legrand, J. Opt. Soc. Am. B 10, 1521 (1993). O. Pfister, Ch. Chardonnet, and Ch. J. Bordè, Phys. Rev. Lett. 76, 4516 (1996) S. N. Yurchenko, W. Thiel, S. Patchkovskii, and P. Jensen, Phys. Chem. Chem. Phys.7, 573 (2005)

  5. Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin-Orbit Coupling.

    PubMed

    Verma, Prakash; Autschbach, Jochen

    2013-04-01

    Different approaches are compared for relativistic density functional theory (DFT) and Hartree-Fock (HF) calculations of electron-nucleus hyperfine coupling (HFC) in molecules with light atoms, in transition metal complexes, and in selected actinide halide complexes with a formal metal 5f(1) configuration. The comparison includes hybrid density functionals with range-separated exchange. Within the variationally stable zeroth-order regular approximation (ZORA) relativistic framework, the HFC is obtained (i) with a linear response (LR) method where spin-orbit (SO) coupling is treated as a linear perturbation, (ii) with a spin-polarized approach closely related to a DFT method for calculating magnetic anisotropy (MA) previously devised by van Wüllen et al. where SO coupling is included variationally, (iii) with a quasi-restricted variational SO method previously devised by van Lenthe, van der Avoird, and Wormer (LWA). The MA and LWA approaches for HFC calculations were implemented in the open-source NWChem quantum chemistry package as part of this study. The methodology extends recent implementations for calculations of electronic g-factors (J. Chem. Theor. Comput.2013, 9, 1052). The impact of electron correlation (DFT vs HF) and DFT delocalization errors, the effects of spin-polarization, the importance of treating spin-orbit coupling beyond first-order, and the magnitude of finite-nucleus effects, are investigated. Similar to calculations of g-factors, the MA approach in conjunction with hybrid functionals performs reasonably well for theoretical predictions of HFC in a wide range of scenarios. PMID:26583544

  6. A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicals

    NASA Astrophysics Data System (ADS)

    Oba, Yuki; Kawatsu, Tsutomu; Tachikawa, Masanori

    2016-08-01

    The on-the-fly ab initio density functional path integral molecular dynamics (PIMD) simulations, which can account for both the nuclear quantum effect and thermal effect, were carried out to evaluate the structures and "reduced" isotropic hyperfine coupling constants (HFCCs) for muoniated and hydrogenated acetone radicals (2-muoxy-2-propyl and 2-hydoxy-2-propyl) in vacuo. The reduced HFCC value from a simple geometry optimization calculation without both the nuclear quantum effect and thermal effect is -8.18 MHz, and that by standard ab initio molecular dynamics simulation with only the thermal effect and without the nuclear quantum effect is 0.33 MHz at 300 K, where these two methods cannot distinguish the difference between muoniated and hydrogenated acetone radicals. In contrast, the reduced HFCC value of the muoniated acetone radical by our PIMD simulation is 32.1 MHz, which is about 8 times larger than that for the hydrogenated radical of 3.97 MHz with the same level of calculation. We have found that the HFCC values are highly correlated with the local molecular structures; especially, the Mu—O bond length in the muoniated acetone radical is elongated due to the large nuclear quantum effect of the muon, which makes the expectation value of the HFCC larger. Although our PIMD result calculated in vacuo is about 4 times larger than the measured experimental value in aqueous solvent, the ratio of these HFCC values between muoniated and hydrogenated acetone radicals in vacuo is in reasonable agreement with the ratio of the experimental values in aqueous solvent (8.56 MHz and 0.9 MHz); the explicit presence of solvent molecules has a major effect on decreasing the reduced muon HFCC of in vacuo calculations for the quantitative reproduction.

  7. Covalency in La2CuO4: A study of 17O hyperfine couplings in the paramagnetic phase

    NASA Astrophysics Data System (ADS)

    Walstedt, R. E.; Cheong, S.-W.

    2001-07-01

    17O nuclear magnetic resonance spectra from single crystals of La2CuO4 are reported for temperatures ranging from 285 to 800 K. Hyperfine tensor data for the planar sites are analyzed using a spin Hamiltonian model that includes spin-orbit coupling effects. The results show a 7.7% hybridization effect of the oxygen 2pσ orbital from a single copper neighbor, in good agreement with recent density-functional (DF) calculations by Hüsser et al. (HSSM). A large, positive isotropic shift component is also reported, presumably originating from the contact interaction with a hybridized 2s orbital component. First-order quadrupolar-splitting data lead to complete characterization of the electric-field gradient (EFG) tensor, which varies only slightly with temperature up to 800 K. EFG tensors for both doped and undoped La2CuO4 are fitted with a two-component model, which incorporates a substantial anisotropy in for the 2pσ wave functions, an effect that originated in the DF calculations of HSSM. This analysis reveals an increased charge density on the planar oxygens for the superconducting phase, in accord with the original Zhang-Rice model. However, the increase is found to correspond to only ~80% of the nominal doped-hole density, corroborating a similar conclusion reached recently by Hammel et al. Regarding the anomalous spin HF interaction reported in a previous paper for the weakly ferromagnetic state, the present results show that its effects extend all the way to and slightly beyond the orthorhombic-tetragonal phase boundary (TO-T~=550 K). Further, the predominant 2s contact HF interaction reported here supports the notion, suggested earlier, that a 2s admixture underlies the anomaly. However, the basic mechanism of the anomaly remains obscure.

  8. Hyperfine coupling constants on inner-sphere water molecules of Gd(III)-based MRI contrast agents.

    PubMed

    Esteban-Gómez, David; de Blas, Andrés; Rodríguez-Blas, Teresa; Helm, Lothar; Platas-Iglesias, Carlos

    2012-11-12

    Herein we present a theoretical investigation of the hyperfine coupling constants (HFCCs) on the inner-sphere water molecules of [Gd(H(2)O)(8)](3+) and different Gd(III)-based magnetic resonance imaging contrast agents such as [Gd(DOTA)(H(2)O)](-), [Gd(DTPA)(H(2)O)](2-), [Gd(DTPA-BMA)(H(2)O)] and [Gd(HP-DO3A)(H(2)O)]. DFT calculations performed on the [Gd(H(2)O)(8)](3+) model system show that both hybrid-GGA functionals (BH&HLYP, B3PW91 and PBE1PBE) and the hybrid meta-GGA functional TPSSh provide (17)O HFCCs in close agreement with the experimental data. The use of all-electron relativistic approaches based on the DKH2 approximation and the use of relativistic effective core potentials (RECP) provide results of essentially the same quality. The accurate calculation of HFCCs on the [Gd(DOTA)(H(2)O)](-), [Gd(DTPA)(H(2)O)](2-), [Gd(DTPA-BMA)(H(2)O)] and [Gd(HP-DO3A)(H(2)O)] complexes requires an adequate description of solvent effects. This was achieved by using a mixed cluster/continuum approach that includes explicitly two second-sphere water molecules. The calculated isotropic (17)O HFCCs (A(iso)) fall within the range 0.40-0.56 MHz, and show deviations from the corresponding experimental values typically lower than 0.05 MHz. The A(iso) values are significantly affected by the distance between the oxygen atom of the coordinated water molecule and the Gd(III) ion, as well as by the orientation of the water molecule plane with respect to the Gd-O vector. (1)H HFCCs of coordinated water molecules and (17)O HFCCs of second-sphere water molecules take values close to zero. PMID:22927182

  9. Improved measurement of the hyperfine structure of the laser cooling level 4f^{12}(^3H_6)5d_{5/2}6s^2 (J=9/2) in {}^{169}_{ 69}{{Tm}}

    NASA Astrophysics Data System (ADS)

    Fedorov, S. A.; Vishnyakova, G. A.; Kalganova, E. S.; Sukachev, D. D.; Golovizin, A. A.; Tregubov, D. O.; Khabarova, K. Yu.; Akimov, A. V.; Kolachevsky, N. N.; Sorokin, V. N.

    2015-12-01

    We report on an improved measurement of the hyperfine constant of the 4f^{12}(^3 H_6)5d_{5/2}6s^2 (J=9/2) excited state of {}^{169}_{ 69}{{Tm}} which is involved in the second-stage laser cooling of Tm. To measure the absolute value of the hyperfine splitting interval, we used Doppler-free frequency modulation saturated absorption spectroscopy of Tm atoms in a vapor cell. The sign of the hyperfine constant was determined independently by spectroscopy of laser-cooled Tm atoms. The hyperfine constant of the level was determined to be A_J=-422.112(32) {MHz} from the energy difference between the two hyperfine sublevels, -2110.56(16) {MHz}. In relation to the saturated absorption measurement, we quantitatively treat contributions of various mechanisms to the line broadening and shift. We consider power broadening in the case when Zeeman sublevels of atomic levels are taken into account. We also discuss the line broadening due to frequency modulation and relative intensities of transitions in saturated absorption experiments.

  10. Dynamic hyperfine interactions in 111In(111Cd)-doped ZnO semiconductor: PAC results supported by ab initio calculations

    NASA Astrophysics Data System (ADS)

    Muñoz, Emiliano L.; Mercurio, Marcio E.; Cordeiro, Moacir R.; Pereira, Luciano F. D.; Carbonari, Artur W.; Rentería, Mario

    2012-08-01

    In this work, we present results of Time-Differential γ-γ Perturbed-Angular-Correlations (PAC) experiments performed in 111Cd-doped ZnO semiconductor. The PAC technique has been applied in order to characterize the electric-field-gradient (EFG) tensor at (111In (EC)→) 111Cd nuclei located, as was later demonstrated, at defect-free cation sites of the ZnO host structure. The PAC experiments were performed in the temperature range of 77-1075 K. At first glance, the unexpected presence of low-intensity dynamic hyperfine interactions was observed, which were analyzed with a perturbation factor based on the Bäverstam and Othaz model. The experimental EFG results were compared with ab initio calculations performed with the Full-Potential Augmented Plane Wave plus local orbital (FP-APW+lo) method, in the framework of the Density Functional Theory (DFT), using the Wien2K code. The presence of the dynamic hyperfine interactions has been analyzed enlightened by the FP-APW+lo calculations of the EFG performed as a function of the charge state of the cell. We could correlate the large strength of the dynamic hyperfine interaction with the strong variation of the EFG due to changes in the electronic charge distribution in the Cd vicinity during the time-window of the PAC measurement. It was also revealed that the Cd impurity decays to a final stable neutral charge state (Cd2+) fast enough (in few ns) to produce the nearly undamped observed PAC spectra.

  11. Theory of box-model hyperfine couplings and transport signatures of long-range nuclear-spin coherence in a quantum-dot spin valve

    NASA Astrophysics Data System (ADS)

    Chesi, Stefano; Coish, W. A.

    2015-06-01

    We have theoretically analyzed coherent nuclear-spin dynamics induced by electron transport through a quantum-dot spin valve. The hyperfine interaction between electron and nuclear spins in a quantum dot allows for the transfer of angular momentum from spin-polarized electrons injected from ferromagnetic or half-metal leads to the nuclear spin system under a finite voltage bias. Accounting for a local nuclear-spin dephasing process prevents the system from becoming stuck in collective dark states, allowing a large nuclear polarization to be built up in the long-time limit. After reaching a steady state, reversing the voltage bias induces a transient current response as the nuclear polarization is reversed. Long-range nuclear-spin coherence leads to a strong enhancement of spin-flip transition rates (by an amount proportional to the number of nuclear spins) and is revealed by an intense current burst, analogous to superradiant light emission. The crossover to a regime with incoherent spin flips occurs on a relatively long-time scale, on the order of the single-nuclear-spin dephasing time, which can be much longer than the time scale for the superradiant current burst. This conclusion is confirmed through a general master equation. For the two limiting regimes (coherent/incoherent spin flips), the general master equation recovers our simpler treatment based on rate equations, but is also applicable at intermediate dephasing. Throughout this work, we assume uniform hyperfine couplings, which yield the strongest coherent enhancement. We propose realistic strategies, based on isotopic modulation and wave-function engineering in core-shell nanowires, to realize this analytically solvable "box-model" of hyperfine couplings.

  12. Stark-shift measurement of the {sup 2}S{sub 1/2}, F=3{yields}F=4 hyperfine transition of {sup 133}Cs

    SciTech Connect

    Godone, Aldo; Calonico, Davide; Levi, Filippo; Micalizio, Salvatore; Calosso, Claudio

    2005-06-15

    In this paper we report the measurement of the frequency Stark shift of the ground-state hyperfine transition of {sup 133}Cs observed in a vapor cell through a {lambda} excitation scheme. The measured value of the quadratic Stark coefficient is k=(-2.05{+-}0.04)x10{sup -10} Hz/(V/m){sup 2} when the electric field is perpendicular to the quantization axis. A comparison with the values previously reported in literature is given in view of its interest for the evaluation of the blackbody radiation shift in the primary frequency standards.

  13. Hyperfine structure of {sup 87,89}Sr 5s4d{sup 3}D-5snf transitions in collinear fast beam RIMS

    SciTech Connect

    Bushaw, B. A.; Kluge, H.-J.; Lantzsch, J.; Schwalbach, R.; Schwarz, M.; Stenner, J.; Stevens, H.; Wendt, K.; Zimmer, K.

    1995-04-01

    The title transition, with n=20, 23, and 32 were measured for stable {sup 87}Sr and the observed hfs was interpreted and strong hyperfine mixing of all four terms {sup 1}F3 and {sup 3}F2,3,4 in the upper configuration. The results of the analysis were used to predict the hfs for the radioactive isotope {sup 89}Sr. Measurement were then performed on samples containing 10{sup 9} atoms {sup 89}Sr. The positions and intensities of the hfs components selected for study were found to agree well with the predicted values.

  14. Application of relativistic coupled-cluster theory to heavy atomic systems with strongly interacting configurations: Hyperfine interactions in {sup 207}Pb{sup +}

    SciTech Connect

    Sahoo, Bijaya K.; Chaudhuri, Rajat K.; Das, B.P.; Merlitz, Holger; Mukherjee, Debashis

    2005-09-15

    We report the results of our calculations of the magnetic dipole hyperfine constants for the ground and low-lying excited states of Pb{sup +} using the relativistic coupled-cluster theory. The spectacular role of correlation effects particularly for the 6p{sub 3/2} state is highlighted. The relative importance of core polarization and pair correlation effects have been studied and the result obtained for the ground state is different from that of Ba{sup +}, which has a single s valence electron.

  15. Radiative nonrecoil nuclear finite size corrections of order α(Zα)5 to the hyperfine splitting of S-states in muonic hydrogen

    NASA Astrophysics Data System (ADS)

    Faustov, R. N.; Martynenko, A. P.; Martynenko, G. A.; Sorokin, V. V.

    2014-06-01

    On the basis of quasipotential method in quantum electrodynamics we calculate nuclear finite size radiative corrections of order α(Zα)5 to the hyperfine structure of S-wave energy levels in muonic hydrogen and muonic deuterium. For the construction of the particle interaction operator we employ the projection operators on the particle bound states with definite spins. The calculation is performed in the infrared safe Fried-Yennie gauge. Modern experimental data on the electromagnetic form factors of the proton and deuteron are used.

  16. Power spectra and auto correlation analysis of hyperfine-induced long period oscillations in the tunneling current of coupled quantum dots

    NASA Astrophysics Data System (ADS)

    Harack, B.; Leary, A.; Coish, W. A.; Hilke, M.; Yu, G.; Payette, C.; Gupta, J. A.; Austing, D. G.

    2013-12-01

    We outline power spectra and auto correlation analysis performed on temporal oscillations in the tunneling current of coupled vertical quantum dots. The current is monitored for ˜2325 s blocks as the magnetic field is stepped through a high bias feature displaying hysteresis and switching: hallmarks of the hyperfine interaction. Quasi-periodic oscillations of ˜2 pA amplitude and of ˜100 s period are observed in the current inside the hysteretic feature. Compared to the baseline current outside the hysteretic feature the power spectral density is enhanced by up to three orders of magnitude and the auto correlation displays clear long lived oscillations about zero.

  17. Power spectra and auto correlation analysis of hyperfine-induced long period oscillations in the tunneling current of coupled quantum dots

    SciTech Connect

    Harack, B.; Leary, A.; Coish, W. A.; Hilke, M.; Yu, G.; Gupta, J. A.; Payette, C.; Austing, D. G.

    2013-12-04

    We outline power spectra and auto correlation analysis performed on temporal oscillations in the tunneling current of coupled vertical quantum dots. The current is monitored for ∼2325 s blocks as the magnetic field is stepped through a high bias feature displaying hysteresis and switching: hallmarks of the hyperfine interaction. Quasi-periodic oscillations of ∼2 pA amplitude and of ∼100 s period are observed in the current inside the hysteretic feature. Compared to the baseline current outside the hysteretic feature the power spectral density is enhanced by up to three orders of magnitude and the auto correlation displays clear long lived oscillations about zero.

  18. Strong anomalous temperature dependence of the contact hyperfine contribution to the muon Knight shift in HoB 2C 2

    NASA Astrophysics Data System (ADS)

    De Lorenzi, F.; Gygax, F. N.; Schenck, A.; Tobo, A.; Onodera, H.

    2003-02-01

    Tetragonal HoB 2C 2 is one of the few compounds which show antiferroquadrupolar ordering below the onset of antiferromagnetic order (T Q=4.5 K, T N=5.9 K) . We have started the study of this system with the ultimate aim to learn more about the interaction of the magnetic and quadrupolar degrees of freedom in this context. In the contribution we present results of Knight-shift measurements on a single crystal above TN. The results, firstly, allowed to determine the muon site, which is identified to be the 8i interstitial site, and secondly, revealed an unusual temperature dependence of the contact hyperfine constant Ac.

  19. Lower bound for the variation of the hyperfine populations in the ground state of spin-1 condensates against a magnetic field

    NASA Astrophysics Data System (ADS)

    Xie, W. F.; He, Y. Z.; Bao, C. G.

    2015-10-01

    A simple and analytical expression for the variation of the lower bound and upper bound of the population density ρ0 of hyperfine component μ = 0 particles in the ground state of spin-1 condensates against a magnetic field B has been derived. The lower bound has a distinguished feature, namely, it will tend to the actual ρ0 when B tends to zero and infinite. This feature assures that, in the whole range of B, the lower bound can provide an effective constraint. Numerical examples are given to demonstrate the applicability of the bound.

  20. Multinuclear magnetic resonance studies of the 2Fe-2S sup * ferredoxin from Anabaena species strain PCC 7120. 3. Detection and characterization of hyperfine-shifted nitrogen-15 and hydrogen-1 resonances of the oxidized form

    SciTech Connect

    Oh, Byung-Ha; Markley, J.L. )

    1990-04-24

    All the nitrogen signals from the amino acid side chains and 80 of the total of 98 backbone nitrogen signals of the oxidized form of the 2Fe{center dot}2S* ferredoxin from Anabaena sp. strain PCC 7120 were assigned by means of a series of heteronuclear two-dimensional experiments. Two additional nitrogen signals were observed in the one-dimensional {sup 15}N NMR spectrum and classified as backbone amide resonances from residues whose proton resonances experience paramagnetic broadening. The one-dimensional {sup 15}N NMR spectrum shows nine resonances that are hyperfine shifted and broadened. From this inventory of diamagnetic nitrogen signals and the available X-ray coordinates of the related ferredoxin, the resolved hyperfine-shifted {sup 15}N peaks were attributed to backbone amide nitrogens of two other amino acids that share electrons with the 2Fe{center dot}2S* center to backbone amide nitrogens of two other amino acids that are close to the 2Fe{center dot}2S* center. The seven {sup 15}N signals that are missing and unaccounted for probably are buried under the envelope of amide signals. {sup 1}H NMR signals from all the amide protons directly bonded to the seven missing and nine hyperfine-shifted nitrogens were too broad to be resolved in conventional 2D NMR spectra. From their dependence on the magnetogyric ratio, a {sup 1}H resonance should be up to 100 times broader than a {sup 15}N resonance that experiences a similar hyperfine interaction. This appears to be the reason why more well-resolved hyperfine-shifted {sup 15}N resonances were observed than corresponding {sup 1}H resonances. The result suggest that hyperfine-shifted {sup 15}N peaks can provide a unique window on the electronic structure and environment of this and other paramagnetic centers.