[Hyperfine structure analysis in magnetic resonance spectroscopy: from astrophysical measurements towards endogenous biosensors in human tissue].

PubMed

Schröder, Leif

2007-01-01

The hyperfine interaction of two spins is a well studied effect in atomic systems. Magnetic resonance experiments demonstrate that the detectable dipole transitions are determined by the magnetic moments of the constituents and the external magnetic field. Transferring the corresponding quantum mechanics to molecular bound nuclear spins allows for precise prediction of NMR spectra obtained from metabolites in human tissue. This molecular hyperfine structure has been neglected so far in in vivo NMR spectroscopy but contains useful information, especially when studying molecular dynamics. This contribution represents a review of the concept of applying the Breit-Rabi formalism to coupled nuclear spins and discusses the immobilization of different metabolites in anisotropic tissue revealed by 1H NMR spectra of carnosine, phosphocreatine and taurine. Comparison of atomic and molecular spin systems allows for statements on the biological constraints for direct spin-spin interactions. Moreover, the relevance of hyperfine effects on the line shapes of multiplets of indirectly-coupled spin systems with more than two constituents can be predicted by analyzing quantum mechanical parameters. As an example, the superposition of eigenstates of the A MX system of adenosine 5'-triphosphate and its application for better quantification of 31P-NMR spectra will be discussed.

Aggregate frequency width, nuclear hyperfine coupling and Jahn-Teller effect of Cu2+ impurity ion ESR in SrLaAlO4 dielectric resonator at 20 millikelvin

NASA Astrophysics Data System (ADS)

Hosain, M. A.; Le Floch, J.-M.; Krupka, J.; Tobar, M. E.

2018-01-01

The impurity paramagnetic ion, Cu2+ substitutes Al in the SrLaAlO4 single crystal lattice, this results in a CuO6 elongated octahedron, and the resulting measured g-factors satisfy four-fold axes variation condition. The aggregate frequency width of the electron spin resonance with the required minimum level of impurity concentration has been evaluated in this single crystal SrLaAlO4 at 20 millikelvin. Measured parallel hyperfine constants, A\\Vert Cu , were determined to be -155.7×10-4~cm-1, ~ -163.0×10-4~cm-1, ~ -178.3×10-4~cm-1 and -211.1×10-4~cm-1 at 9.072~GHz~(WGH4, 1, 1) for the nuclear magnetic quantum number M_I=+\\frac{3}{2}, +\\frac{1}{2}, -\\frac{1}{2} , and -\\frac{3}{2} respectively. The anisotropy of the hyperfine structure reveals the characteristics of the static Jahn-Teller effect. The second-order-anisotropy term, ˜ (\\fracspin{-orbit~coupling}{10D_q}){\\hspace{0pt}}2 , is significant and cannot be disregarded, with the local strain dominating over the observed Zeeman-anisotropy-energy difference. The Bohr electron magneton, β=9.23× 10-24 JT-1 , (within -0.43% so-called experimental error) has been found using the measured spin-Hamiltonian parameters. Measured nuclear dipolar hyperfine structure parameter P\\Vert=12.3×10-4~cm-1 shows that the mean inverse third power of the electron distance from the nucleus is < r-3_q>≃ 5.23 a.u. for Cu2+ ion in the substituted Al3+ ion site assuming nuclear electric quadruple moment Q=-0.211 barn.

Ultrafast time scale X-rotation of cold atom storage qubit using Rubidium clock states

NASA Astrophysics Data System (ADS)

Song, Yunheung; Lee, Han-Gyeol; Kim, Hyosub; Jo, Hanlae; Ahn, Jaewook

2017-04-01

Ultrafast-time-scale optical interaction is a local operation on the electronic subspace of an atom, thus leaving its nuclear state intact. However, because atomic clock states are maximally entangled states of the electronic and nuclear degrees of freedom, their entire Hilbert space should be accessible only with local operations and classical communications (LOCC). Therefore, it may be possible to achieve hyperfine qubit gates only with electronic transitions. Here we show an experimental implementation of ultrafast X-rotation of atomic hyperfine qubits, in which an optical Rabi oscillation induces a geometric phase between the constituent fine-structure states, thus bringing about the X-rotation between the two ground hyperfine levels. In experiments, cold atoms in a magneto-optical trap were controlled with a femtosecond laser pulse from a Ti:sapphire laser amplifier. Absorption imaging of the as-controlled atoms initially in the ground hyperfine state manifested polarization dependence, strongly agreeing with the theory. The result indicates that single laser pulse implementations of THz clock speed qubit controls are feasible for atomic storage qubits. Samsung Science and Technology Foundation [SSTF-BA1301-12].

Hyperfine field and electronic structure of magnetite below the Verwey transition

NASA Astrophysics Data System (ADS)

Řezníček, R.; Chlan, V.; Štěpánková, H.; Novák, P.

2015-03-01

Magnetite represents a prototype compound with a mixed valence of iron cations. Its structure and electron ordering below the Verwey transition have been studied for decades. A recently published precise crystallographic structure [Senn et al., Nature (London) 481, 173 (2012), 10.1038/nature10704] accompanied by a suggestion of a "trimeron" model has given a new impulse to magnetite research. Here we investigate hyperfine field anisotropy in the C c phase of magnetite by quantitative reanalysis of published measurements of the dependences of the 57Fe nuclear magnetic resonance frequencies on the external magnetic field direction. Further, ab initio density-functional-theory-based calculations of hyperfine field depending on the magnetization direction using the recently reported crystal structure are carried out, and analogous hyperfine anisotropy data linked to particular crystallographic sites are determined. These two sets of data are compared, and mutually matching groups of the iron B sites in the 8:5:3 ratio are found. Moreover, information on electronic structure is obtained from the ab initio calculations. Our results are compared with the trimeron model and with an alternative analysis [Patterson, Phys. Rev. B 90, 075134 (2014), 10.1103/PhysRevB.90.075134] as well.

Rotational spectroscopic study of carbonyl sulfide solvated with hydrogen molecules.

PubMed

Michaud, Julie M; Jäger, Wolfgang

2008-10-14

Rotational spectra of small-sized (H(2))(N)-OCS clusters with N = 2-7 were measured using a pulsed-jet Fourier transform microwave spectrometer. These include spectra of pure (para-H(2))(N)-OCS clusters, pure (ortho-H(2))(N)-OCS clusters, and mixed ortho-H(2) and para-H(2) containing clusters. The rotational lines of ortho-H(2) molecules containing clusters show proton spin-proton spin hyperfine structure, and the pattern evolves as the number of ortho-H(2) molecules in the cluster increases. Various isotopologues of the clusters were investigated, including those with O(13)CS, OC(33)S, OC(34)S, and O(13)C(34)S. Nuclear quadrupole hyperfine structures of rotational transitions were observed for (33)S (nuclear spin quantum number I = 3/2) containing isotopologues. The (33)S nuclear quadrupole coupling constants are compared to the corresponding constant of the OCS monomer and those of the He(N)-OCS clusters. The assignment of the number of solvating hydrogen molecules N is supported by the analyses of the proton spin-proton spin hyperfine structures of the mixed clusters, the dependence of line intensities on sample conditions (pressure and concentrations), and the agreement of the (para-H(2))(N)-OCS and (ortho-H(2))(N)-OCS rotational constants with those from a previous infrared study [J. Tang and A. R. W. McKellar, J. Chem. Phys. 121, 3087 (2004)].

Theory of the n = 2 levels in muonic helium-3 ions

NASA Astrophysics Data System (ADS)

Franke, Beatrice; Krauth, Julian J.; Antognini, Aldo; Diepold, Marc; Kottmann, Franz; Pohl, Randolf

2017-12-01

The present knowledge of Lamb shift, fine-, and hyperfine structure of the 2S and 2P states in muonic helium-3 ions is reviewed in anticipation of the results of a first measurement of several 2S → 2P transition frequencies in the muonic helium-3 ion, μ3He+. This ion is the bound state of a single negative muon μ- and a bare helium-3 nucleus (helion), 3He++. A term-by-term comparison of all available sources, including new, updated, and so far unpublished calculations, reveals reliable values and uncertainties of the QED and nuclear structure-dependent contributions to the Lamb shift and the hyperfine splitting. These values are essential for the determination of the helion rms charge radius and the nuclear structure effects to the hyperfine splitting in μ3He+. With this review we continue our series of theory summaries in light muonic atoms [see A. Antognini et al., Ann. Phys. 331, 127 (2013); J.J. Krauth et al., Ann. Phys. 366, 168 (2016); and M. Diepold et al. arXiv:1606.05231 (2016)].

Quadrupole splittings in the near-infrared spectrum of 14NH 3

DOE PAGES

Twagirayezu, Sylvestre; Hall, Gregory E.; Sears, Trevor J.

2016-10-13

Sub-Doppler, saturation dip, spectra of lines in the v 1 + v 3, v 1 + 2v 4 and v 3 + 2v 4 bands of 14NH 3 have been measured by frequency comb-referenced diode laser absorption spectroscopy. The observed spectral line widths are dominated by transit time broadening, and show resolved or partially-resolved hyperfine splittings that are primarily determined by the 14N quadrupole coupling. Modeling of the observed line shapes based on the known hyperfine level structure of the ground state of the molecule shows that, in nearly all cases, the excited state level has hyperfine splittings similar tomore » the same rotational level in the ground state. The data provide accurate frequencies for the line positions and easily separate lines overlapped in Doppler-limited spectra. The observed hyperfine splittings can be used to make and confirm rotational assignments and ground state combination differences obtained from the measured frequencies are comparable in accuracy to those obtained from conventional microwave spectroscopy. Furthermore, several of the measured transitions do not show the quadrupole hyperfine splittings expected based on their existing rotational assignments. Either the assignments are incorrect or the upper levels involved are perturbed in a way that affects the nuclear hyperfine structure.« less

Scanning nuclear resonance imaging of a hyperfine-coupled quantum Hall system.

PubMed

Hashimoto, Katsushi; Tomimatsu, Toru; Sato, Ken; Hirayama, Yoshiro

2018-06-07

Nuclear resonance (NR) is widely used to detect and characterise nuclear spin polarisation and conduction electron spin polarisation coupled by a hyperfine interaction. While the macroscopic aspects of such hyperfine-coupled systems have been addressed in most relevant studies, the essential role of local variation in both types of spin polarisation has been indicated in 2D semiconductor systems. In this study, we apply a recently developed local and highly sensitive NR based on a scanning probe to a hyperfine-coupled quantum Hall (QH) system in a 2D electron gas subject to a strong magnetic field. We succeed in imaging the NR intensity and Knight shift, uncovering the spatial distribution of both the nuclear and electron spin polarisation. The results reveal the microscopic origin of the nonequilibrium QH phenomena, and highlight the potential use of our technique in microscopic studies on various electron spin systems as well as their correlations with nuclear spins.

Hyperfine structure of the MnH X 7Sigma + state: A large gas-to-matrix shift in the Fermi contact interaction

NASA Astrophysics Data System (ADS)

Varberg, Thomas D.; Field, Robert W.; Merer, Anthony J.

1990-06-01

Sub-Doppler spectra of the A 7Π-X 7Σ+ (0,0) band of gas phase MnH near 5680 Å were recorded by intermodulated fluorescence spectroscopy. The spectra reveal hyperfine splittings arising from both the 55Mn and 1H nuclear spins. Internal hyperfine perturbations have been observed between the different spin components of the ground state at low N`. From a preliminary analysis of several rotational lines originating from the isolated and unperturbed F1(J`=3) spin component of the X 7Σ+(N`=0) level, the 55Mn Fermi contact interaction in the ground state has been measured as bF=Aiso =276(1) MHz. This value is 11% smaller than the value obtained by Weltner et al. from an electron-nuclear double resonance (ENDOR) study of MnH in an argon matrix at 4 K. This unprecedented gas-to-matrix shift in the Fermi contact parameter is discussed.

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses.

PubMed

Miglierini, Marcel B; Procházka, Vít; Vrba, Vlastimil; Švec, Peter; Janičkovič, Dušan; Matúš, Peter

2018-06-07

We demonstrate the use of two nuclear-based analytical methods that can follow the modifications of microstructural arrangement of iron-based metallic glasses (MGs). Despite their amorphous nature, the identification of hyperfine interactions unveils faint structural modifications. For this purpose, we have employed two techniques that utilize nuclear resonance among nuclear levels of a stable 57 Fe isotope, namely Mössbauer spectrometry and nuclear forward scattering (NFS) of synchrotron radiation. The effects of heat treatment upon (Fe2.85Co1)77Mo8Cu1B14 MG are discussed using the results of ex situ and in situ experiments, respectively. As both methods are sensitive to hyperfine interactions, information on structural arrangement as well as on magnetic microstructure is readily available. Mössbauer spectrometry performed ex situ describes how the structural arrangement and magnetic microstructure appears at room temperature after the annealing under certain conditions (temperature, time), and thus this technique inspects steady states. On the other hand, NFS data are recorded in situ during dynamically changing temperature and NFS examines transient states. The use of both techniques provides complementary information. In general, they can be applied to any suitable system in which it is important to know its steady state but also transient states.

Electron-Nuclear Quantum Information Processing

DTIC Science & Technology

2008-11-13

quantum information processing that exploits the anisotropic hyperfine coupling. This scheme enables universal control over a 1-electron, N-nuclear spin...exploits the anisotropic hyperfine coupling. This scheme enables universal control over a 1-electron, N-nuclear spin system, addressing only a...sample of irradiated malonic acid. (a) Papers published in peer-reviewed journals (N/A for none) Universal control of nuclear spins via anisotropic

Structure and nature of manganese(II) imidazole complexes in frozen aqueous solutions.

PubMed

Un, Sun

2013-04-01

A common feature of a large majority of the manganese metalloenzymes, as well as many synthetic biomimetic complexes, is the bonding between the manganese ion and imidazoles. This interaction was studied by examining the nature and structure of manganese(II) imidazole complexes in frozen aqueous solutions using 285 GHz high magnet-field continuous-wave electron paramagnetic resonance (cw-HFEPR) and 95 GHz pulsed electron-nuclear double resonance (ENDOR) and pulsed electron-double resonance detected nuclear magnetic resonance (PELDOR-NMR). The (55)Mn hyperfine coupling and isotropic g values of Mn(II) in frozen imidazole solutions continuously decreased with increasing imidazole concentration. ENDOR and PELDOR-NMR measurements demonstrated that the structural basis for this behavior arose from the imidazole concentration-dependent distribution of three six-coordinate and two four-coordinate species: [Mn(H2O)6](2+), [Mn(imidazole)(H2O)5](2+), [Mn(imidazole)2(H2O)4](2+), [Mn(imidazole)3(H2O)](2+), and [Mn(imidazole)4](2+). The hyperfine and g values of manganese proteins were also fully consistent with this imidazole effect. Density functional theory methods were used to calculate the structures, spin and charge densities, and hyperfine couplings of a number of different manganese imidazole complexes. The use of density functional theory with large exact-exchange admixture calculations gave isotropic (55)Mn hyperfine couplings that were semiquantitative and of predictive value. The results show that the covalency of the Mn-N bonds play an important role in determining not only magnetic spin parameters but also the structure of the metal binding site. The relationship between the isotropic (55)Mn hyperfine value and the number of imidazole ligands provides a quick and easy test for determining whether a protein binds an Mn(II) ion using histidine residues and, if so, how many are involved. Application of this method shows that as much as 40% of the Mn(II) ions in Deinococcus radiodurans are ligated to two histidines (Tabares, L. C.; Un, S. J. Biol. Chem 2013, in press).

Fluctuating hyperfine interactions: an updated computational implementation

NASA Astrophysics Data System (ADS)

Zacate, M. O.; Evenson, W. E.

2015-04-01

The stochastic hyperfine interactions modeling library (SHIML) is a set of routines written in the C programming language designed to assist in the analysis of stochastic models of hyperfine interactions. The routines read a text-file description of the model, set up the Blume matrix, upon which the evolution operator of the quantum mechanical system depends, and calculate the eigenvalues and eigenvectors of the Blume matrix, from which theoretical spectra of experimental techniques can be calculated. The original version of SHIML constructs Blume matrices applicable for methods that measure hyperfine interactions with only a single nuclear spin state. In this paper, we report an extension of the library to provide support for methods such as Mössbauer spectroscopy and nuclear resonant scattering of synchrotron radiation, which are sensitive to interactions with two nuclear spin states. Examples will be presented that illustrate the use of this extension of SHIML to generate Mössbauer spectra for polycrystalline samples under a number of fluctuating hyperfine field models.

High precision hyperfine measurements in Bismuth challenge bound-state strong-field QED

NASA Astrophysics Data System (ADS)

Ullmann, Johannes; Andelkovic, Zoran; Brandau, Carsten; Dax, Andreas; Geithner, Wolfgang; Geppert, Christopher; Gorges, Christian; Hammen, Michael; Hannen, Volker; Kaufmann, Simon; König, Kristian; Litvinov, Yuri A.; Lochmann, Matthias; Maaß, Bernhard; Meisner, Johann; Murböck, Tobias; Sánchez, Rodolfo; Schmidt, Matthias; Schmidt, Stefan; Steck, Markus; Stöhlker, Thomas; Thompson, Richard C.; Trageser, Christian; Vollbrecht, Jonas; Weinheimer, Christian; Nörtershäuser, Wilfried

2017-05-01

Electrons bound in highly charged heavy ions such as hydrogen-like bismuth 209Bi82+ experience electromagnetic fields that are a million times stronger than in light atoms. Measuring the wavelength of light emitted and absorbed by these ions is therefore a sensitive testing ground for quantum electrodynamical (QED) effects and especially the electron-nucleus interaction under such extreme conditions. However, insufficient knowledge of the nuclear structure has prevented a rigorous test of strong-field QED. Here we present a measurement of the so-called specific difference between the hyperfine splittings in hydrogen-like and lithium-like bismuth 209Bi82+,80+ with a precision that is improved by more than an order of magnitude. Even though this quantity is believed to be largely insensitive to nuclear structure and therefore the most decisive test of QED in the strong magnetic field regime, we find a 7-σ discrepancy compared with the theoretical prediction.

High precision hyperfine measurements in Bismuth challenge bound-state strong-field QED.

PubMed

Ullmann, Johannes; Andelkovic, Zoran; Brandau, Carsten; Dax, Andreas; Geithner, Wolfgang; Geppert, Christopher; Gorges, Christian; Hammen, Michael; Hannen, Volker; Kaufmann, Simon; König, Kristian; Litvinov, Yuri A; Lochmann, Matthias; Maaß, Bernhard; Meisner, Johann; Murböck, Tobias; Sánchez, Rodolfo; Schmidt, Matthias; Schmidt, Stefan; Steck, Markus; Stöhlker, Thomas; Thompson, Richard C; Trageser, Christian; Vollbrecht, Jonas; Weinheimer, Christian; Nörtershäuser, Wilfried

2017-05-16

Electrons bound in highly charged heavy ions such as hydrogen-like bismuth 209 Bi 82+ experience electromagnetic fields that are a million times stronger than in light atoms. Measuring the wavelength of light emitted and absorbed by these ions is therefore a sensitive testing ground for quantum electrodynamical (QED) effects and especially the electron-nucleus interaction under such extreme conditions. However, insufficient knowledge of the nuclear structure has prevented a rigorous test of strong-field QED. Here we present a measurement of the so-called specific difference between the hyperfine splittings in hydrogen-like and lithium-like bismuth 209 Bi 82+,80+ with a precision that is improved by more than an order of magnitude. Even though this quantity is believed to be largely insensitive to nuclear structure and therefore the most decisive test of QED in the strong magnetic field regime, we find a 7-σ discrepancy compared with the theoretical prediction.

High precision hyperfine measurements in Bismuth challenge bound-state strong-field QED

PubMed Central

Ullmann, Johannes; Andelkovic, Zoran; Brandau, Carsten; Dax, Andreas; Geithner, Wolfgang; Geppert, Christopher; Gorges, Christian; Hammen, Michael; Hannen, Volker; Kaufmann, Simon; König, Kristian; Litvinov, Yuri A.; Lochmann, Matthias; Maaß, Bernhard; Meisner, Johann; Murböck, Tobias; Sánchez, Rodolfo; Schmidt, Matthias; Schmidt, Stefan; Steck, Markus; Stöhlker, Thomas; Thompson, Richard C.; Trageser, Christian; Vollbrecht, Jonas; Weinheimer, Christian; Nörtershäuser, Wilfried

2017-01-01

Electrons bound in highly charged heavy ions such as hydrogen-like bismuth 209Bi82+ experience electromagnetic fields that are a million times stronger than in light atoms. Measuring the wavelength of light emitted and absorbed by these ions is therefore a sensitive testing ground for quantum electrodynamical (QED) effects and especially the electron–nucleus interaction under such extreme conditions. However, insufficient knowledge of the nuclear structure has prevented a rigorous test of strong-field QED. Here we present a measurement of the so-called specific difference between the hyperfine splittings in hydrogen-like and lithium-like bismuth 209Bi82+,80+ with a precision that is improved by more than an order of magnitude. Even though this quantity is believed to be largely insensitive to nuclear structure and therefore the most decisive test of QED in the strong magnetic field regime, we find a 7-σ discrepancy compared with the theoretical prediction. PMID:28508892

Where's water? The many binding sites of hydantoin.

PubMed

Gruet, Sébastien; Pérez, Cristóbal; Steber, Amanda L; Schnell, Melanie

2018-02-21

Prebiotic hydantoin and its complexes with one and two water molecules are investigated using high-resolution broadband rotational spectroscopy in the 2-8 GHz frequency range. The hyperfine structure due to the nuclear quadrupole coupling of the two 14 N atoms is analysed for the monomer and the complexes. This characteristic hyperfine structure will support a definitive assignment from low frequency radioastronomy data. Experiments with H 2 18 O provide accurate experimental information on the preferred binding sites of water, which are compared with quantum-chemically calculated coordinates. In the 2-water complexes, the water molecules bind to hydantoin as a dimer instead of individually, indicating the strong water-water interactions. This information provides first insight on how hydantoin interacts with water on the molecular level.

Measurement of a heavy-hole hyperfine interaction in InGaAs quantum dots using resonance fluorescence.

PubMed

Fallahi, P; Yilmaz, S T; Imamoğlu, A

2010-12-17

We measure the strength and the sign of hyperfine interaction of a heavy hole with nuclear spins in single self-assembled quantum dots. Our experiments utilize the locking of a quantum dot resonance to an incident laser frequency to generate nuclear spin polarization. By monitoring the resulting Overhauser shift of optical transitions that are split either by electron or exciton Zeeman energy with respect to the locked transition using resonance fluorescence, we find that the ratio of the heavy-hole and electron hyperfine interactions is -0.09 ± 0.02 in three quantum dots. Since hyperfine interactions constitute the principal decoherence source for spin qubits, we expect our results to be important for efforts aimed at using heavy-hole spins in quantum information processing.

Stochastic hyperfine interactions modeling library

NASA Astrophysics Data System (ADS)

Zacate, Matthew O.; Evenson, William E.

2011-04-01

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; however, there was a need to develop supplementary code to find an orthonormal set of (left and right) eigenvectors of complex, non-Hermitian matrices. In addition, example code is provided to illustrate the use of SHIML to generate perturbed angular correlation spectra for the special case of polycrystalline samples when anisotropy terms of higher order than A can be neglected. Program summaryProgram title: SHIML Catalogue identifier: AEIF_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPL 3 No. of lines in distributed program, including test data, etc.: 8224 No. of bytes in distributed program, including test data, etc.: 312 348 Distribution format: tar.gz Programming language: C Computer: Any Operating system: LINUX, OS X RAM: Varies Classification: 7.4 External routines: TAPP [1], BLAS [2], a C-interface to BLAS [3], and LAPACK [4] Nature of problem: In condensed matter systems, hyperfine methods such as nuclear magnetic resonance (NMR), Mössbauer effect (ME), muon spin rotation (μSR), and perturbed angular correlation spectroscopy (PAC) measure electronic and magnetic structure within Angstroms of nuclear probes through the hyperfine interaction. When interactions fluctuate at rates comparable to the time scale of a hyperfine method, there is a loss in signal coherence, and spectra are damped. The degree of damping can be used to determine fluctuation rates, provided that theoretical expressions for spectra can be derived for relevant physical models of the fluctuations. SHIML provides routines to help researchers quickly develop code to incorporate stochastic models of fluctuating hyperfine interactions in calculations of hyperfine spectra. Solution method: Calculations are based on the method for modeling stochastic hyperfine interactions for PAC by Winkler and Gerdau [5]. The method is extended to include other hyperfine methods following the work of Dattagupta [6]. The code provides routines for reading model information from text files, allowing researchers to develop new models quickly without the need to modify computer code for each new model to be considered. Restrictions: In the present version of the code, only methods that measure the hyperfine interaction on one probe spin state, such as PAC, μSR, and NMR, are supported. Running time: Varies

The pure rotational spectra of the open-shell diatomic molecules PbI and SnI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Evans, Corey J., E-mail: cje8@le.ac.uk, E-mail: nick.walker@newcastle.ac.uk; Needham, Lisa-Maria E.; Walker, Nicholas R., E-mail: cje8@le.ac.uk, E-mail: nick.walker@newcastle.ac.uk

2015-12-28

Pure rotational spectra of the ground electronic states of lead monoiodide and tin monoiodide have been measured using a chirped pulsed Fourier transform microwave spectrometer over the 7-18.5 GHz region for the first time. Each of PbI and SnI has a X {sup 2}Π{sub 1/2} ground electronic state and may have a hyperfine structure that aids the determination of the electron electric dipole moment. For each species, pure rotational transitions of a number of different isotopologues and their excited vibrational states have been assigned and fitted. A multi-isotopologue Dunham-type analysis was carried out on both species producing values for Y{submore » 01}, Y{sub 02}, Y{sub 11}, and Y{sub 21}, along with Λ-doubling constants, magnetic hyperfine constants and nuclear quadrupole coupling constants. The Born-Oppenheimer breakdown parameters for Pb have been evaluated and the parameter rationalized in terms of finite nuclear field effects. Analysis of the bond lengths and hyperfine interaction indicates that the bonding in both PbI and SnI is ionic in nature. Equilibrium bond lengths have been evaluated for both species.« less

Anomalous behavior of the magnetic hyperfine field at 140Ce impurities at La sites in LaMnSi2

NASA Astrophysics Data System (ADS)

Domienikan, C.; Bosch-Santos, B.; Cabrera-Pasca, G. A.; Saxena, R. N.; Carbonari, A. W.

2018-05-01

Magnetic hyperfine field has been measured in the orthorhombic intermetallic compound LaMnSi2 with perturbed angular correlation (PAC) spectroscopy using radioactive 140La(140Ce) nuclear probes. Magnetization measurements were also carried out in this compound with MPSM-SQUID magnetometer. Samples of LaMnSi2 compound were prepared by arc melting the component metals with high purity under argon atmosphere followed by annealing at 1000°C for 60 h under helium atmosphere and quenching in water. X-ray analysis confirmed the samples to be in a single phase with correct crystal structure expected for LaMnSi2 compound. The radioactive 140La (T1/2 = 40 h) nuclei were produced by direct irradiation of the sample with neutrons in the IEA-R1 nuclear research reactor at IPEN with a flux of ˜ 1013 n cm-2s-1 for about 3 - 4 min. The PAC measurements were carried out with a six BaF2 detector spectrometer at several temperatures between 10 K and 400 K. Temperature dependence of the hyperfine field, Bhf was found to be anomalous. A modified two-state model explained this anomalous behavior where the effective magnetic hyperfine field at 140Ce is believed to have two contributions, one from the unstable localized spins at Ce impurities and another from the magnetic Mn atoms of the host. The competition of these two contributions explains the anomalous behavior observed for the temperature dependence of the magnetic hyperfine field at 140Ce. The ferromagnetic transition temperature (TC) of LaMnSi2 was determined to be 400(1) K confirming the magnetic measurements.

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.

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.

Transient nutation electron spin resonance spectroscopy on spin-correlated radical pairs: A theoretical analysis on hyperfine-induced nuclear modulations

NASA Astrophysics Data System (ADS)

Weber, Stefan; Kothe, Gerd; Norris, James R.

1997-04-01

The influence of anisotropic hyperfine interaction on transient nutation electron paramagnetic resonance (EPR) of light-induced spin-correlated radical pairs is studied theoretically using the density operator formalism. Analytical expressions for the time evolution of the transient EPR signal during selective microwave excitation of single transitions are derived for a model system comprised of a weakly coupled radical pair and one hyperfine-coupled nucleus with I=1/2. Zero-quantum electron coherence and single-quantum nuclear coherence are created as a result of the sudden light-induced generation of the radical pair state from a singlet-state precursor. Depending on the relative sizes of the nuclear Zeeman frequency and the secular and pseudo-secular parts of the hyperfine coupling, transitions between levels with different nuclear spin orientations are predicted to modulate the time-dependent EPR signal. These modulations are in addition to the well-known transient nutations and electron zero-quantum precessions. Our calculations provide insight into the mechanism of recent experimental observations of coherent nuclear modulations in the time-resolved EPR signals of doublets and radical pairs. Two distinct mechanisms of the modulations are presented for various microwave magnetic field strengths. The first modulation scheme arises from electron and nuclear coherences initiated by the laser excitation pulse and is "read out" by the weak microwave magnetic field. While the relative modulation depth of these oscillations with respect to the signal intensity is independent of the Rabi frequency, ω1, the frequencies of this coherence phenomenon are modulated by the effective microwave amplitude and determined by the nuclear Zeeman interaction and hyperfine coupling constants as well as the electron-electron spin exchange and dipolar interactions between the two radical pair halves. In a second mechanism the modulations are both created and detected by the microwave radiation. Here, the laser pulse merely defines the beginning of the microwave-induced coherent time evolution. This second mechanism appears the most consistent with current experimental observations.

New Nuclear Magnetic Moment of ^{209}Bi: Resolving the Bismuth Hyperfine Puzzle.

PubMed

Skripnikov, Leonid V; Schmidt, Stefan; Ullmann, Johannes; Geppert, Christopher; Kraus, Florian; Kresse, Benjamin; Nörtershäuser, Wilfried; Privalov, Alexei F; Scheibe, Benjamin; Shabaev, Vladimir M; Vogel, Michael; Volotka, Andrey V

2018-03-02

A recent measurement of the hyperfine splitting in the ground state of Li-like ^{208}Bi^{80+} has established a "hyperfine puzzle"-the experimental result exhibits a 7σ deviation from the theoretical prediction [J. Ullmann et al., Nat. Commun. 8, 15484 (2017)NCAOBW2041-172310.1038/ncomms15484; J. P. Karr, Nat. Phys. 13, 533 (2017)NPAHAX1745-247310.1038/nphys4159]. We provide evidence that the discrepancy is caused by an inaccurate value of the tabulated nuclear magnetic moment (μ_{I}) of ^{209}Bi. We perform relativistic density functional theory and relativistic coupled cluster calculations of the shielding constant that should be used to extract the value of μ_{I}(^{209}Bi) and combine it with nuclear magnetic resonance measurements of Bi(NO_{3})_{3} in nitric acid solutions and of the hexafluoridobismuthate(V) BiF_{6}^{-} ion in acetonitrile. The result clearly reveals that μ_{I}(^{209}Bi) is much smaller than the tabulated value used previously. Applying the new magnetic moment shifts the theoretical prediction into agreement with experiment and resolves the hyperfine puzzle.

New Nuclear Magnetic Moment of 209Bi: Resolving the Bismuth Hyperfine Puzzle

NASA Astrophysics Data System (ADS)

Skripnikov, Leonid V.; Schmidt, Stefan; Ullmann, Johannes; Geppert, Christopher; Kraus, Florian; Kresse, Benjamin; Nörtershäuser, Wilfried; Privalov, Alexei F.; Scheibe, Benjamin; Shabaev, Vladimir M.; Vogel, Michael; Volotka, Andrey V.

2018-03-01

A recent measurement of the hyperfine splitting in the ground state of Li-like 80+208Bi has established a "hyperfine puzzle"—the experimental result exhibits a 7 σ deviation from the theoretical prediction [J. Ullmann et al., Nat. Commun. 8, 15484 (2017), 10.1038/ncomms15484; J. P. Karr, Nat. Phys. 13, 533 (2017), 10.1038/nphys4159]. We provide evidence that the discrepancy is caused by an inaccurate value of the tabulated nuclear magnetic moment (μI) of 209Bi. We perform relativistic density functional theory and relativistic coupled cluster calculations of the shielding constant that should be used to extract the value of μI(209ipts>) and combine it with nuclear magnetic resonance measurements of Bi (NO3 )3 in nitric acid solutions and of the hexafluoridobismuthate(V) BiF6- ion in acetonitrile. The result clearly reveals that μI(209Bi) is much smaller than the tabulated value used previously. Applying the new magnetic moment shifts the theoretical prediction into agreement with experiment and resolves the hyperfine puzzle.

Hyperfine structure measurements of neutral vanadium by laser-induced fluorescence spectroscopy in the wavelength range from 750 nm to 860 nm

NASA Astrophysics Data System (ADS)

Başar, Gü.; Güzelçimen, F.; Öztürk, I. K.; Er, A.; Bingöl, D.; Kröger, S.; Başar, Gö.

2017-11-01

The hyperfine structure of 57 spectral lines of neutral vanadium has been investigated using a hollow cathode lamp by laser-induced fluorescence spectroscopy in the wavelength range from 750 nm to 860 nm. New magnetic dipole hyperfine structure constants A have been determined for 14 atomic energy levels and new electric quadrupole hyperfine structure constants B for two levels. Additionally previously published hyperfine structure constants A of 56 levels have been measured again. In five cases, the old A values have been rejected and replaced by improved values.

Lamb shifts and hyperfine structure in 6Li+ and 7Li+: Theory and experiment

NASA Astrophysics Data System (ADS)

Riis, E.; Sinclair, A. G.; Poulsen, O.; Drake, G. W. F.; Rowley, W. R. C.; Levick, A. P.

1994-01-01

High-precision laser-resonance measurements accurate to +/-0.5 MHz or better are reported for transitions among the 1s2s 3S1-1s2p 3PJ hyperfine manifolds for each of J=0, 1, and 2 in both 6Li+ and 7Li+. A detailed analysis of hyperfine structure is performed for both the S and P states, using newly calculated values for the magnetic dipole and electric quadrupole coupling constants, and the hyperfine shifts subtracted from the measurements. The resulting transition frequencies are then analyzed on three different levels. First, the isotope shifts in the fine-structure splittings are calculated from the relativistic reduced mass and recoil terms in the Breit interaction, and compared with experiment at the +/-0.5-MHz level of accuracy. This comparison is particularly significant because J-independent theoretical uncertainties reduce through cancellation to the +/-0.01-MHz level. Second, the isotope shifts in the full transition frequencies are used to deduce the difference in rms nuclear radii. The result is Rrms(6Li)-Rrms(7Li)=0.15+/-0.01 fm, in agreement with nuclear scattering data, but with substantially improved accuracy. Third, high-precision calculations of the low-order non-QED contributions to the transition frequencies are subtracted from the measurements to obtain the residual QED shifts. The isotope-averaged and spin-averaged effective shift for 7Li+ is 37 429.40+/-0.39 MHz, with an additional uncertainty of +/-1.5 MHz due to finite nuclear size corrections. The accuracy of 11 parts per million is the best two-electron Lamb shift measurement in the literature, and is comparable to the accuracies achieved in hydrogen. Theoretical contributions to the two-electron Lamb shift are discussed, including terms of order (αZ)4 recently obtained by Chen, Cheng, and Johnson [Phys. Rev. A 47, 3692 (1993)], and the results used to extract a QED shift for the 2 3S1 state. The result of 30 254+/-12 MHz is shown to be in good accord with theory (30 250+/-30 MHz) when two-electron corrections to the Bethe logarithm are taken into account by a 1/Z expansion method.

Nagaoka’s atomic model and hyperfine interactions

PubMed Central

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

Collective nuclear stabilization in single quantum dots by noncollinear hyperfine interaction

NASA Astrophysics Data System (ADS)

Yang, Wen; Sham, L. J.

2012-06-01

We present a theory of efficient suppression of the collective nuclear spin fluctuation, which prolongs the electron spin coherence time through the noncollinear hyperfine interaction between the nuclear spins and the hole spin. This provides a general paradigm to combat decoherence by direct control of environmental noise, and a possible solution to the puzzling observation of symmetric broadening of the absorption spectra in two recent experiments [Xu , Nature (London)NATUAS0028-083610.1038/nature08120 459, 1105 (2009) and Latta , Nature Phys.1745-247310.1038/nphys1363 5, 758 (2009)].

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

PubMed Central

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

2015-01-01

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 198 GHz MAS DNP probe. Our calculations show that a microwave power input of 17 W is required to generate an average EPR nutation frequency of 0.84 MHz. 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 5 kHz. 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

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. Copyright © 2015 Elsevier Inc. All rights reserved.

The Submillimeter Spectrum of MnH and MnD (X7Σ+)

NASA Astrophysics Data System (ADS)

Halfen, D. T.; Ziurys, L. M.

2008-01-01

The submillimeter-wave spectrum of the MnH and MnD radicals in their 7Σ+ ground states has been measured in the laboratory using direct absorption techniques. These species were created in the gas phase by the reaction of manganese vapor, produced in a Broida-type oven, with either H2 or D2 gas in the presence of a DC discharge. The N = 0 → 1 transition of MnH near 339 GHz was recorded, which consisted of multiple hyperfine components arising from both the manganese and hydrogen nuclear spins. The N = 2 → 3 transition of MnD near 517 GHz was measured as well, but in this case only the manganese hyperfine interactions were resolved. Both data sets were analyzed with a Hund's case b Hamiltonian, and rotational, fine structure, magnetic hyperfine, and electric quadrupole constants have been determined for the two manganese species. An examination of the magnetic hyperfine constants shows that MnH is primarily an ionic species, but has more covalent character than MnF. MnH is a good candidate species for astronomical searches with Herschel, particularly toward material associated with luminous blue variable stars.

Hyperfine field and magnetic structure in the B phase of CeCoIn5

DOE Office of Scientific and Technical Information (OSTI.GOV)

Graf, Matthias J; Curro, Nicholas J; Young, Ben - Li

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 themore » [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.« less

Magnetic interactions in NiO at ultrahigh pressure

DOE PAGES

Potapkin, Vasily; Dubrovinsky, Leonid; Sergueev, I.; ...

2016-05-24

Here, magnetic properties of NiO have been studied in the multimegabar pressure range by nuclear forward scattering of synchrotron radiation using the 67.4 keV M ssbauer transition of 61Ni. The observed magnetic hyperfine splitting confirms the antiferromagnetic state of NiO up to 280 GPa, the highest pressure where magnetism has been observed so far, in any material. Remarkably, the hyperfine field increases from 8.47 T at ambient pressure to ~24 T at the highest pressure, ruling out the possibility of a magnetic collapse. A joint x-ray diffraction and extended x-ray-absorption fine structure investigation reveals that NiO remains in a distortedmore » sodium chloride structure in the entire studied pressure range. Ab initio calculations support the experimental observations, and further indicate a complete absence of Mott transition in NiO up to at least 280 GPa.« less

Dark state polarizing a nuclear spin in the vicinity of a nitrogen-vacancy center

NASA Astrophysics Data System (ADS)

Wang, Yang-Yang; Qiu, Jing; Chu, Ying-Qi; Zhang, Mei; Cai, Jianming; Ai, Qing; Deng, Fu-Guo

2018-04-01

The nuclear spin in the vicinity of a nitrogen-vacancy (NV) center possesses long coherence time and convenient manipulation assisted by the strong hyperfine interaction with the NV center. It is suggested for the subsequent quantum information storage and processing after appropriate initialization. However, current experimental schemes are either sensitive to the inclination and magnitude of the magnetic field or require thousands of repetitions to achieve successful realization. Here, we propose a method to polarize a 13C nuclear spin in the vicinity of an NV center via a dark state. We demonstrate theoretically and numerically that it is robust to polarize various nuclear spins with different hyperfine couplings and noise strengths.

Redox-dependent structure change and hyperfine nuclear magnetic resonance shifts in cytochrome c

DOE Office of Scientific and Technical Information (OSTI.GOV)

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.more » 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.« less

International Conference on Quantum Chemical Calculations of NMR and EPR Parameters Held in Castle Smolenice, Slovak Republic on September 14-18 1998

DTIC Science & Technology

1998-10-21

site. The electric-field- induced linear shift is also observed in the hyperfine splitting of nuclear quadrupole resonance ( NQR ) spectrum of a nucleus...located at a noncentrosymmetric site in a molecule or in crystal lattice. Thus, the linear electric field effect on the ESR and NQR hyperfine splitting...the electric field effects on ESR and NQR hyperfine couplings. Theoretical methods to calculate the electric field effects within Hartree-Fock

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.

Fine Structure in Helium-like Fluorine by Fast-Beam Laser Spectroscopy

NASA Astrophysics Data System (ADS)

Myers, E. G.; Thompson, J. K.; Silver, J. D.

1998-05-01

With the aim of providing an additional precise test of higher-order corrections to high precision calculations of fine structure in helium and helium-like ions(T. Zhang, Z.-C. Yan and G.W.F. Drake, Phys. Rev. Lett. 77), 1715 (1996)., a measurement of the 2^3P_2,F - 2^3P_1,F' fine structure in ^19F^7+ is in progress. The method involves doppler-tuned laser spectroscopy using a CO2 laser on a foil-stripped fluorine ion beam. We aim to achieve a higher precision, compared to an earlier measurement(E.G. Myers, P. Kuske, H.J. Andrae, I.A. Armour, H.A. Klein, J.D. Silver, and E. Traebert, Phys. Rev. Lett. 47), 87 (1981)., by using laser beams parallel and anti-parallel to the ion beam, to obtain partial cancellation of the doppler shift(J.K. Thompson, D.J.H. Howie and E.G. Myers, Phys. Rev. A 57), 180 (1998).. A calculation of the hyperfine structure, allowing for relativistic, QED and nuclear size effects, will be required to obtain the ``hyperfine-free'' fine structure interval from the measurements.

Molecules in high spin states: The millimeter and submillimeter spectrum of the MnS radical (X 6Sigma+)

NASA Astrophysics Data System (ADS)

Thompsen, J. M.; Brewster, M. A.; Ziurys, L. M.

2002-06-01

The pure rotational spectrum of MnS (v=0) in its X 6Sigma+ ground state has been recorded using millimeter and submillimeter direct absorption techniques in the range 160-502 GHz. MnS was synthesized in the gas phase by the reaction of manganese vapor and CS2 in a high-temperature Broida-type oven. Fourteen rotational transitions for this radical were measured, each consisting of six fine-structure components. In the lower rotational lines, hyperfine structure, arising from the 55Mn nuclear spin of 5/2, was also resolved in each spin component. These data were analyzed using a case (b) Hamiltonian, and rotational, fine structure, and hyperfine parameters determined for MnS. In the analysis, the third-order correction to the spin-rotation interaction, gammaS, and the fourth-order spin-spin coupling term, theta, were found necessary for an acceptable fit. The hyperfine constants determined suggest that MnS is more covalent than MnO, but more ionic than MnH. There additionally appears to be considerable sdsigma hybridization in molecular orbital formation for this molecule. Bond lengths of the 3d transition-metal sulfides were compared as well, and those of MnS, CuS, and TiS do not follow the trend of their oxide analogs. This result indicates that there are significant bonding differences between transition-metal sulfides and transition-metal oxides.

Dynamic nuclear spin polarization in the resonant laser excitation of an InGaAs quantum dot.

PubMed

Högele, A; Kroner, M; Latta, C; Claassen, M; Carusotto, I; Bulutay, C; Imamoglu, A

2012-05-11

Resonant optical excitation of lowest-energy excitonic transitions in self-assembled quantum dots leads to nuclear spin polarization that is qualitatively different from the well-known optical orientation phenomena. By carrying out a comprehensive set of experiments, we demonstrate that nuclear spin polarization manifests itself in quantum dots subjected to finite external magnetic field as locking of the higher energy Zeeman transition to the driving laser field, as well as the avoidance of the resonance condition for the lower energy Zeeman branch. We interpret our findings on the basis of dynamic nuclear spin polarization originating from noncollinear hyperfine interaction and find excellent agreement between experiment and theory. Our results provide evidence for the significance of noncollinear hyperfine processes not only for nuclear spin diffusion and decay, but also for buildup dynamics of nuclear spin polarization in a coupled electron-nuclear spin system.

Whither HFI/NQI?

NASA Astrophysics Data System (ADS)

Bharuth-Ram, K.

2013-05-01

A brief review is given of the Hyperfine Interactions Conference series and, in particular, of the Joint meetings of the Hyperfine Interactions and Nuclear Quadrupole Interaction (HFI/NQI) Conferences, with respect to number of participants, contributed papers and participant countries. Trends are traced and recommendations are offered to attract a wider participation at future HFI/NQI conferences.

ENDOR/ESR of Mn atoms and MnH molecules in solid argon

NASA Astrophysics Data System (ADS)

van Zee, R. J.; Garland, D. A.; Weltner, W., Jr.

1986-09-01

Mn atoms and MnH molecules, the latter formed by reaction between metal and hydrogen atoms, were trapped in solid argon and their ESR/ENDOR spectra measured at 4 K. At each pumping magnetic field two ENDOR lines were observed for 55Mn(I=5/2) atoms, corresponding to hyperfine transitions within the MS =±1/2 levels. Values of the hyperfine interaction constant and nuclear moment of 55Mn were derived from the six sets of data. For MnH, three sets of signals were detected: a proton ``matrix ENDOR'' line, transitions in the MS =0,±1 levels involving MI (55Mn)=1/2, 3/2, 5/2 levels, and proton transitions corresponding to νH and νH±aH. Analysis yielded the hyperfine constant aH =6.8(1) MHz and the nuclear quadrupole coupling constant Q'(55Mn)=-11.81(2) MHz. The latter compared favorably with a theoretical value derived earlier by Bagus and Schaefer. A higher term in the spin Hamiltonian appeared to be necessary to fit the proton hyperfine data.

29Si-NMR study of magnetic anisotropy and hyperfine interactions in the uranium-bsed ferromagnet UNiSi2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sakai, Hironori; Baek, Seung H; Bauer, Eric D

2009-01-01

UNiSi{sub 2} orders ferromagnetically below T{sub Curie} = 95 K. This material crystallizes in the orthorhombic CeNiSi{sub 2}-type structure. The uranium atoms form double-layers, which are stacked along the crystallographic b axis (the longest axis). From magnetization measurement the easy (hard) magnetization axis is found to be the c axis (b axis). {sup 29}Si-NMR measurements have been performed in the paramagnetic state. In UNiSi{sub 2}, two crystallographic Si sites exist with orthorhombic local symmetry. The Knight shifts on each Si site have been estimated from the spectra of random and oriented powders. The transferred hyperfine couplings have been also derived.more » It is found that the transferred hyperfine coupling constants on each Si site are nearly isotropic, and that their Knight shift anisotropy comes from that of the bulk susceptibility. The nuclear-spin lattice relaxation rate 1/T{sub 1} shows temperature-independent behavior, which indicates the existence of localized 5f electron.« less

VizieR Online Data Catalog: Rotational frequencies of TiO isotopologues (Lincowski+, 2016)

NASA Astrophysics Data System (ADS)

Lincowski, A. P.; Halfen, D. T.; Ziurys, L. M.

2017-03-01

Pure rotational spectra of the rare isotopologues of titanium oxide, 46TiO, 47TiO, 49TiO, and 50TiO, have been recorded using a combination of Fourier transform millimeter-wave (FTmmW) and millimeter/submillimeter direct absorption techniques in the frequency range 62-538GHz. This study is the first complete spectroscopic characterization of these species in their X3Δr ground electronic states. The isotopologues were created by the reaction of N2O or O2 and titanium vapor, produced either by laser ablation or in a Broida-type oven, and observed in the natural Ti isotopic abundances. Between 10 and 11 rotational transitions J+1<->J were measured for each species, typically in all 3 spin-orbit ladders Ω=1, 2, and 3. For 47TiO and 49TiO, hyperfine structure was resolved, originating from the titanium-47 and titanium-49 nuclear spins of I=5/2 and 7/2, respectively. For the Ω=1 and 3 components, the hyperfine structure was found to follow a classic Lande pattern, while that for Ω=2 appeared to be perturbed, likely a result of mixing with the nearby isoconfigurational a1Δ state. The spectra were analyzed with a case (a) Hamiltonian, and rotational, spin-orbit, and spin-spin parameters were determined for each species, as well as magnetic hyperfine and electric quadrupole constants for the two molecules with nuclear spins. The most abundant species, 48TiO, has been detected in circumstellar envelopes. These measurements will enable other titanium isotopologues to be studied at millimeter wavelengths, providing Ti isotope ratios that can test models of nucleosynthesis. (1 data file).

Millimeter/Submillimeter Spectroscopy of TiO (X3Δr): The Rare Titanium Isotopologues

NASA Astrophysics Data System (ADS)

Lincowski, A. P.; Halfen, D. T.; Ziurys, L. M.

2016-12-01

Pure rotational spectra of the rare isotopologues of titanium oxide, 46TiO, 47TiO, 49TiO, and 50TiO, have been recorded using a combination of Fourier transform millimeter-wave (FTmmW) and millimeter/submillimeter direct absorption techniques in the frequency range 62-538 GHz. This study is the first complete spectroscopic characterization of these species in their X 3Δ r ground electronic states. The isotopologues were created by the reaction of N2O or O2 and titanium vapor, produced either by laser ablation or in a Broida-type oven, and observed in the natural Ti isotopic abundances. Between 10 and 11 rotational transitions J + 1 ≤ftrightarrow J were measured for each species, typically in all 3 spin-orbit ladders Ω = 1, 2, and 3. For 47TiO and 49TiO, hyperfine structure was resolved, originating from the titanium-47 and titanium-49 nuclear spins of I = 5/2 and 7/2, respectively. For the Ω = 1 and 3 components, the hyperfine structure was found to follow a classic Landé pattern, while that for Ω = 2 appeared to be perturbed, likely a result of mixing with the nearby isoconfigurational a 1Δ state. The spectra were analyzed with a case (a) Hamiltonian, and rotational, spin-orbit, and spin-spin parameters were determined for each species, as well as magnetic hyperfine and electric quadrupole constants for the two molecules with nuclear spins. The most abundant species, 48TiO, has been detected in circumstellar envelopes. These measurements will enable other titanium isotopologues to be studied at millimeter wavelengths, providing Ti isotope ratios that can test models of nucleosynthesis.

Magnitude of finite-nucleus-size effects in relativistic density functional computations of indirect NMR nuclear spin-spin coupling constants.

PubMed

Autschbach, Jochen

2009-09-14

A spherical Gaussian nuclear charge distribution model has been implemented for spin-free (scalar) and two-component (spin-orbit) relativistic density functional calculations of indirect NMR nuclear spin-spin coupling (J-coupling) constants. The finite nuclear volume effects on the hyperfine integrals are quite pronounced and as a consequence they noticeably alter coupling constants involving heavy NMR nuclei such as W, Pt, Hg, Tl, and Pb. Typically, the isotropic J-couplings are reduced in magnitude by about 10 to 15 % for couplings between one of the heaviest NMR nuclei and a light atomic ligand, and even more so for couplings between two heavy atoms. For a subset of the systems studied, viz. the Hg atom, Hg(2) (2+), and Tl--X where X=Br, I, the basis set convergence of the hyperfine integrals and the coupling constants was monitored. For the Hg atom, numerical and basis set calculations of the electron density and the 1s and 6s orbital hyperfine integrals are directly compared. The coupling anisotropies of TlBr and TlI increase by about 2 % due to finite-nucleus effects.

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.

Nuclear Resonance Scattering of Circularly Polarized SR

NASA Astrophysics Data System (ADS)

Szymanski, K.; Satula, D.; Dobrzynski, L.; Kalska, B.

2004-09-01

Results of the experiments with nuclear resonance scattering of synchrotron radiation aiming at construction of the circularly polarized beam suitable for nuclear hyperfine studies are reported. Si(4 0 0) single crystal slab, 100 μ m thick, was used as a quarter wave plate. Observed twofold reduction of the intensity in proposed geometry is due to the Si crystal itself. Hyperfine interactions are used to probe polarization state of the synchrotron beam. Too large angular beam divergence did not allow for achieving full circular polarization of photons. Consequently, further experiments are proposed to overcame beam divergence problems. A number of calculations presented in the paper show that cheap and easily available Si plate can serve as an effective desired polarizer.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Germann, Matthias; Willitsch, Stefan, E-mail: stefan.willitsch@unibas.ch

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 structuremore » 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.« less

Control of coherence among the spins of a single electron and the three nearest neighbor {sup 13}C nuclei of a nitrogen-vacancy center in diamond

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shimo-Oka, T.; Miwa, S.; Suzuki, Y.

2015-04-13

Individual nuclear spins in diamond can be optically detected through hyperfine couplings with the electron spin of a single nitrogen-vacancy (NV) center; such nuclear spins have outstandingly long coherence times. Among the hyperfine couplings in the NV center, the nearest neighbor {sup 13}C nuclear spins have the largest coupling strength. Nearest neighbor {sup 13}C nuclear spins have the potential to perform fastest gate operations, providing highest fidelity in quantum computing. Herein, we report on the control of coherences in the NV center where all three nearest neighbor carbons are of the {sup 13}C isotope. Coherence among the three and fourmore » qubits are generated and analyzed at room temperature.« less

A High Resolution Spectroscopic Study of the Nu2 Band of Hydrogen Sulfide and the 1-0 Band of Hydrogen Iodide. Ph.D. Thesis - Maryland Univ.

NASA Technical Reports Server (NTRS)

Strow, L. L.

1981-01-01

A tunable diode laser spectrometer was constructed and used to study: (1) the effects of centrifugal distortion on the transition frequencies and strengths of the nu sub 2 band of H2S, and (2) nuclear quadrupole hyperfine structure in the 1-0 band of HI. A total of 126 line frequencies and 94 line strengths in the nu sub 2 band of H2S were measured. The average accuracy of the line frequency measurements was + or - 0.0016 cm. The line strengths were measured to an average accuracy of about 3 percent. The effect of the finite spectral width of the diode laser on the measurement of line strengths is discussed. The observed H2S line frequencies were fit to Watson's AS and NS reduced Hamiltonian in both the Ir and IIIr coordinate representations in order to determine the best set of rotation distortion constants for the upper state of the nu sub 2 band. Comparisons of the observed line strengths in this band to rigid rotor line strengths are also presented. Nuclear quadrupole hyperfine structure in the low J lines of the 1-0 band of HI was observed. The upper vibrational state nuclear quadrupole coupling constant, determined from the observed splittings, was -1850 MHz + or - 12 MHz or 1.2 percent + or - 0.7 percent larger than the ground state coupling constant.

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.

Density functional calculations of (55)Mn, (14)N and (13)C electron paramagnetic resonance parameters support an energetically feasible model system for the S(2) state of the oxygen-evolving complex of photosystem II.

PubMed

Schinzel, Sandra; Schraut, Johannes; Arbuznikov, Alexei V; Siegbahn, Per E M; Kaupp, Martin

2010-09-10

Metal and ligand hyperfine couplings of a previously suggested, energetically feasible Mn(4)Ca model cluster (SG2009(-1)) for the S(2) state of the oxygen-evolving complex (OEC) of photosystem II (PSII) have been studied by broken-symmetry density functional methods and compared with other suggested structural and spectroscopic models. This was carried out explicitly for different spin-coupling patterns of the S=1/2 ground state of the Mn(III)(Mn(IV))(3) cluster. By applying spin-projection techniques and a scaling of the manganese hyperfine couplings, computation of the hyperfine and nuclear quadrupole coupling parameters allows a direct evaluation of the proposed models in comparison with data obtained from the simulation of EPR, ENDOR, and ESEEM spectra. The computation of (55)Mn hyperfine couplings (HFCs) for SG2009(-1) gives excellent agreement with experiment. However, at the current level of spin projection, the (55)Mn HFCs do not appear sufficiently accurate to distinguish between different structural models. Yet, of all the models studied, SG2009(-1) is the only one with the Mn(III) site at the Mn(C) center, which is coordinated by histidine (D1-His332). The computed histidine (14)N HFC anisotropy for SG2009(-1) gives much better agreement with ESEEM data than the other models, in which Mn(C) is an Mn(IV) site, thus supporting the validity of the model. The (13)C HFCs of various carboxylates have been compared with (13)C ENDOR data for PSII preparations with (13)C-labelled alanine.

Probing Sizes and Shapes of Nobelium Isotopes by Laser Spectroscopy

NASA Astrophysics Data System (ADS)

Raeder, S.; Ackermann, D.; Backe, H.; Beerwerth, R.; Berengut, J. C.; Block, M.; Borschevsky, A.; Cheal, B.; Chhetri, P.; Düllmann, Ch. E.; Dzuba, V. A.; Eliav, E.; Even, J.; Ferrer, R.; Flambaum, V. V.; Fritzsche, S.; Giacoppo, F.; Götz, S.; Heßberger, F. P.; Huyse, M.; Kaldor, U.; Kaleja, O.; Khuyagbaatar, J.; Kunz, P.; Laatiaoui, M.; Lautenschläger, F.; Lauth, W.; Mistry, A. K.; Minaya Ramirez, E.; Nazarewicz, W.; Porsev, S. G.; Safronova, M. S.; Safronova, U. I.; Schuetrumpf, B.; Van Duppen, P.; Walther, T.; Wraith, C.; Yakushev, A.

2018-06-01

Until recently, ground-state nuclear moments of the heaviest nuclei could only be inferred from nuclear spectroscopy, where model assumptions are required. Laser spectroscopy in combination with modern atomic structure calculations is now able to probe these moments directly, in a comprehensive and nuclear-model-independent way. Here we report on unique access to the differential mean-square charge radii of No 252 ,253 ,254 , and therefore to changes in nuclear size and shape. State-of-the-art nuclear density functional calculations describe well the changes in nuclear charge radii in the region of the heavy actinides, indicating an appreciable central depression in the deformed proton density distribution in No,254252 isotopes. Finally, the hyperfine splitting of No 253 was evaluated, enabling a complementary measure of its (quadrupole) deformation, as well as an insight into the neutron single-particle wave function via the nuclear spin and magnetic moment.

Measurement of the 1s Hyperfine Transition of Two Tl^80+ Isotopes

NASA Astrophysics Data System (ADS)

Beiersdorfer, P.; Utter, S. B.; Wong, K. L.; Crespo López-Urrutia, J. R.; Britten, J. A.; Chen, H.; Thoe, R. S.; Thorn, D. B.; Träbert, E.; Gustavsson, M. G. H.; Forssén, C.; Mårtenson-Pendrill, A.-M.; Harris, C. L.

2001-05-01

The hyperfine splitting of the 1s ground state has been measured for the two stable isotopes of hydrogen-like Tl using emission spectroscopy in the SuperEBIT electron beam ion trap. The results are 3858.22± 0.30 Åfor ^203Tl^80+ and 3821.84± 0.34 Åfor ^205Tl^80+. These differ by about 60 Å from recent and about 19 Å from very recent calculations, illustrating unsolved issues affecting these transitions in hydrogen-like ions. The wavelength difference Δλ = 36.38± 0.35 Å is consistent with estimates based on hyperfine anomaly data for neutral Tl. 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 < r^2_m>^1/2= 5.83(14) fm for ^203Tl and < r^2_m>^1/2= 5.89(14) fm for ^205Tl. These values are 10% larger than derived from single-particle nuclear magnetization models, and are slightly larger than the corresponding charge distributions. *Work performed under the auspices of DOE by UCLLNL under contract W-7405-ENG-48 and supported by the Office of Basic Energy Sciences.

Fourier transform millimeter-wave spectroscopy of the ethyl radical in the electronic ground state.

PubMed

Kim, Eunsook; Yamamoto, Satoshi

2004-02-15

The pure rotational spectrum of the ethyl radical (C2H5) has been detected for the first time with the Fourier transform millimeter-wave spectrometer. The ethyl radical is produced by discharging the C2H5I gas diluted in Ar. The 1(01)-0(00) rotational transition of the ethyl radical is observed in the frequency range from 43,680 to 43,780 MHz. The observed spectrum shows a very complicated pattern of the fine and hyperfine structures of a doublet radical with the nuclear spins of five protons. The fine and hyperfine components are assigned with the aid of measurements of the Zeeman splittings. As a result, the 22 lines are ascribed to the transitions in the ground vibronic state (A2"). The rotational constant, the spin-rotation interaction constant, and hyperfine interaction constants are determined by the least-squares fit. The Fermi contact term of the alpha-proton is determined to be -64.1654 MHz in the gas phase, indicating that the structure of the -CH2 is essentially planar. The present rotational spectroscopic study further supports that the methyl group of the ethyl radical can be regarded as a nearly free internal rotor with a low energy barrier. A few unassigned lines still remain, which may be vibrational satellites of the internal rotation mode. Copyright 2004 American Institute of Physics

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.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Belov, S. P.; Golubiatnikov, G. Yu.; Lapinov, A. V.

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.,more » 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{sup ±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 A{sub 1} and A{sub 2} 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.« less

Hyperfine-Structure-Induced Depolarization of Impulsively Aligned I2 Molecules

NASA Astrophysics Data System (ADS)

Thomas, Esben F.; Søndergaard, Anders A.; Shepperson, Benjamin; Henriksen, Niels E.; Stapelfeldt, Henrik

2018-04-01

A moderately intense 450 fs laser pulse is used to create rotational wave packets in gas phase I2 molecules. The ensuing time-dependent alignment, measured by Coulomb explosion imaging with a delayed probe pulse, exhibits the characteristic revival structures expected for rotational wave packets but also a complex nonperiodic substructure and decreasing mean alignment not observed before. A quantum mechanical model attributes the phenomena to coupling between the rotational angular momenta and the nuclear spins through the electric quadrupole interaction. The calculated alignment trace agrees very well with the experimental results.

High-field Overhauser dynamic nuclear polarization in silicon below the metal-insulator transition.

PubMed

Dementyev, Anatoly E; Cory, David G; Ramanathan, Chandrasekhar

2011-04-21

Single crystal silicon is an excellent system to explore dynamic nuclear polarization (DNP), as it exhibits a continuum of properties from metallic to insulating as a function of doping concentration and temperature. At low doping concentrations DNP has been observed to occur via the solid effect, while at very high-doping concentrations an Overhauser mechanism is responsible. Here we report the hyperpolarization of (29)Si in n-doped silicon crystals, with doping concentrations in the range of (1-3) × 10(17) cm(-3). In this regime exchange interactions between donors become extremely important. The sign of the enhancement in our experiments and its frequency dependence suggest that the (29)Si spins are directly polarized by donor electrons via an Overhauser mechanism within exchange-coupled donor clusters. The exchange interaction between donors only needs to be larger than the silicon hyperfine interaction (typically much smaller than the donor hyperfine coupling) to enable this Overhauser mechanism. Nuclear polarization enhancement is observed for a range of donor clusters in which the exchange energy is comparable to the donor hyperfine interaction. The DNP dynamics are characterized by a single exponential time constant that depends on the microwave power, indicating that the Overhauser mechanism is a rate-limiting step. Since only about 2% of the silicon nuclei are located within 1 Bohr radius of the donor electron, nuclear spin diffusion is important in transferring the polarization to all the spins. However, the spin-diffusion time is much shorter than the Overhauser time due to the relatively weak silicon hyperfine coupling strength. In a 2.35 T magnetic field at 1.1 K, we observed a DNP enhancement of 244 ± 84 resulting in a silicon polarization of 10.4 ± 3.4% following 2 h of microwave irradiation.

Quenching of dynamic nuclear polarization by spin-orbit coupling in GaAs quantum dots.

PubMed

Nichol, John M; Harvey, Shannon P; Shulman, Michael D; Pal, Arijeet; Umansky, Vladimir; Rashba, Emmanuel I; Halperin, Bertrand I; Yacoby, Amir

2015-07-17

The central-spin problem is a widely studied model of quantum decoherence. Dynamic nuclear polarization occurs in central-spin systems when electronic angular momentum is transferred to nuclear spins and is exploited in quantum information processing for coherent spin manipulation. However, the mechanisms limiting this process remain only partially understood. Here we show that spin-orbit coupling can quench dynamic nuclear polarization in a GaAs quantum dot, because spin conservation is violated in the electron-nuclear system, despite weak spin-orbit coupling in GaAs. Using Landau-Zener sweeps to measure static and dynamic properties of the electron spin-flip probability, we observe that the size of the spin-orbit and hyperfine interactions depends on the magnitude and direction of applied magnetic field. We find that dynamic nuclear polarization is quenched when the spin-orbit contribution exceeds the hyperfine, in agreement with a theoretical model. Our results shed light on the surprisingly strong effect of spin-orbit coupling in central-spin systems.

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.

EFFECTIVE HYPERFINE-STRUCTURE FUNCTIONS OF AMMONIA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Augustovičová, L.; Soldán, P.; Špirko, V., E-mail: spirko@marge.uochb.cas.cz

The hyperfine structure of the rotation-inversion ( v {sub 2} = 0{sup +}, 0{sup −}, 1{sup +}, 1{sup −}) states of the {sup 14}NH{sub 3} and {sup 15}NH{sub 3} 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.more » 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.« less

Hyperfine quenching of the 2s2 2p5 3 s3P2 state of Ne-like ions

NASA Astrophysics Data System (ADS)

Safronova, U. I.; Stafford, A.; Safronova, A. S.

2017-04-01

The many-body perturbation theory (RMBPT) is used to calculate energies and multipole matrix elements to evaluate hyperfine quenching of the 2s2 2p5 3 s 3P2 state in Ne-like ions. In particular, the 3P2 excited state decays to the 1S0 ground state by M2 emission, while both 1P1 and 3P1 states decay to the ground-state by E1 emission, which is substantially faster. For odd-A nuclei, the hyperfine interaction induces admixtures of 3P1 and 1P1 states into the 3P2 state, resulting in an increase of the 3P2 transition rate and a corresponding reduction of the 3P2 lifetime. We consider 22 Ne like ions with Z = 14 - 94 and nuclear moment I =1/2. We found that the largess hyperfine quenching contribution by a factor of 2 are for Ne-like 31P and 203Tl. The smallest (less than 1%) induced contribution are the following Ne-like ions: 57Fe, 107Ag, 109Ag, 183W, and 187Os ions. For another 15 Ne-like ions the hyperfine quenching contribution is between 15% and 35%. Applications to x-ray line polarization of Ne-like lines is considered. This work is supported by the Department of Energy, National Nuclear Security Administration, under Award Number DE-NA0002954.

Gd(III) complexes as paramagnetic tags: Evaluation of the spin delocalization over the nuclei of the ligand

NASA Astrophysics Data System (ADS)

Collauto, A.; Feintuch, A.; Qi, M.; Godt, A.; Meade, T.; Goldfarb, D.

2016-02-01

Complexes of the Gd(III) ion are currently being established as spin labels for distance determination in biomolecules by pulse dipolar spectroscopy. Because Gd(III) is an f ion, one expects electron spin density to be localized on the Gd(III) ion - an important feature for the mentioned application. Most of the complex ligands have nitrogens as Gd(III) coordinating atoms. Therefore, measurement of the 14N hyperfine coupling gives access to information on the localization of the electron spin on the Gd(III) ion. We carried out W-band, 1D and 2D 14N and 1H ENDOR measurements on the Gd(III) complexes Gd-DOTA, Gd-538, Gd-595, and Gd-PyMTA that serve as spin labels for Gd-Gd distance measurements. The obtained 14N spectra are particularly well resolved, revealing both the hyperfine and nuclear quadrupole splittings, which were assigned using 2D Mims ENDOR experiments. Additionally, the spectral contributions of the two different types of nitrogen atoms of Gd-PyMTA, the aliphatic N atom and the pyridine N atom, were distinguishable. The 14N hyperfine interaction was found to have a very small isotropic hyperfine component of -0.25 to -0.37 MHz. Furthermore, the anisotropic hyperfine interactions with the 14N nuclei and with the non-exchangeable protons of the ligands are well described by the point-dipole approximation using distances derived from the crystal structures. We therefore conclude that the spin density is fully localized on the Gd(III) ion and that the spin density distribution over the nuclei of the ligands is rightfully ignored when analyzing distance measurements.

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.

Theory of long-range interactions for Rydberg states attached to hyperfine-split cores

NASA Astrophysics Data System (ADS)

Robicheaux, F.; Booth, D. W.; Saffman, M.

2018-02-01

The theory is developed for one- and two-atom interactions when the atom has a Rydberg electron attached to a hyperfine-split core state. This situation is relevant for some of the rare-earth and alkaline-earth atoms that have been proposed for experiments on Rydberg-Rydberg interactions. For the rare-earth atoms, the core electrons can have a very substantial total angular momentum J and a nonzero nuclear spin I . In the alkaline-earth atoms there is a single (s ) core electron whose spin can couple to a nonzero nuclear spin for odd isotopes. The resulting hyperfine splitting of the core state can lead to substantial mixing between the Rydberg series attached to different thresholds. Compared to the unperturbed Rydberg series of the alkali-metal atoms, the series perturbations and near degeneracies from the different parity states could lead to qualitatively different behavior for single-atom Rydberg properties (polarizability, Zeeman mixing and splitting, etc.) as well as Rydberg-Rydberg interactions (C5 and C6 matrices).

Laser ablated hydantoin: A high resolution rotational study.

PubMed

Alonso, Elena R; Kolesniková, Lucie; Alonso, José L

2017-09-28

Laser ablation techniques coupled with broadband and narrowband Fourier transform microwave spectroscopies have allowed the high resolution rotational study of solid hydantoin, an important target in astrochemistry as a possible precursor of glycine. The complicated hyperfine structure arising from the presence of two 14 N nuclei in non-equivalent positions has been resolved and interpreted in terms of the nuclear quadrupole coupling interactions. The results reported in this work provide a solid base for the interstellar searches of hydantoin in the astrophysical surveys. The values of the nuclear quadrupole coupling constants have been also discussed in terms of the electronic environment around the respective nitrogen atom.

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: All computers with a license of the computer algebra package MAPLE Installations: University of Kassel (Germany) Operating systems under which the program has been tested: Linux 9.0 Program language used:MAPLE, Release 7, 8 and 9 Memory required to execute with typical data: 5 MB No. of lines in distributed program, including test data, etc.: 34 300 No. of bytes in distributed program, including test data, etc.: 954 196 Distribution format: tar.gz Nature of the physical problem: Atomic state functions of an many configuration many electron atom with several open shells are defined by a number of quantum numbers, by their coupling and selection rules such as the Pauli exclusion principal or parity conservation. The matrix elements of any one-particle operator acting on these wavefunctions can be analytically integrated up to the radial part [G. Gaigalas, O. Scharf, S. Fritzsche, Central European J. Phys. 2 (2004) 720]. The decoupling of the interacting electrons is general, the obtained submatrix element holds all the peculiarities of the operator in question. These so-called submatrix elements are the key to do hyperfine structure calculations. The interaction between the electrons and the atomic nucleus leads to an additional splitting of the fine structure lines, the hyperfine structure. The leading components are the magnetic dipole interaction defining the so-called A factor and the electric quadrupole interaction, defining the so-called B factor. They express the energetic splitting of the spectral lines. Moreover, they are obtained directly by experiments and can be calculated theoretically in an ab initio approach. A semiempirical approach allows the fitting of the radial parts of the wavefunction to the experimentally obtained A and B factors. Method of solution: Extending the existing csf_LS() and asf_LS() to several open shells and implementing a data structure level_LS() for the fine structure level, the atomic environment is defined in MAPLE. It is used in a general approach to decouple the interacting shells for any one-particle operator. Further submatrix elements for the magnetic dipole and electric quadrupole interaction are implemented, allowing to calculate the A and B factors up to the radial part. Several procedures for standard quantities of the hyperfine structure are defined, too. The calculations are accelerated by using a hyper-geometric approach for three, six and nine symbols. Restrictions onto the complexity of the problem: Only atomic state functions in nonrelativistic LS-coupling with states having l⩽3 are supported. Typical running time: The program replies promptly on most requests. The least square fit depends heavily on the number of levels and can take a few minutes.

Influence of the nuclear Zeeman effect on mode locking in pulsed semiconductor quantum dots

NASA Astrophysics Data System (ADS)

Beugeling, Wouter; Uhrig, Götz S.; Anders, Frithjof B.

2017-09-01

The coherence of the electron spin in a semiconductor quantum dot is strongly enhanced by mode locking through nuclear focusing, where the synchronization of the electron spin to periodic pulsing is slowly transferred to the nuclear spins of the semiconductor material, mediated by the hyperfine interaction between these. The external magnetic field that drives the Larmor oscillations of the electron spin also subjects the nuclear spins to a Zeeman-like coupling, albeit a much weaker one. For typical magnetic fields used in experiments, the energy scale of the nuclear Zeeman effect is comparable to that of the hyperfine interaction, so that it is not negligible. In this work, we analyze the influence of the nuclear Zeeman effect on mode locking quantitatively. Within a perturbative framework, we calculate the Overhauser-field distribution after a prolonged period of pulsing. We find that the nuclear Zeeman effect can exchange resonant and nonresonant frequencies. We distinguish between models with a single type and with multiple types of nuclei. For the latter case, the positions of the resonances depend on the individual g factors, rather than on the average value.

Nonlocal Polarization Feedback in a Fractional Quantum Hall Ferromagnet.

PubMed

Hennel, Szymon; Braem, Beat A; Baer, Stephan; Tiemann, Lars; Sohi, Pirouz; Wehrli, Dominik; Hofmann, Andrea; Reichl, Christian; Wegscheider, Werner; Rössler, Clemens; Ihn, Thomas; Ensslin, Klaus; Rudner, Mark S; Rosenow, Bernd

2016-04-01

In a quantum Hall ferromagnet, the spin polarization of the two-dimensional electron system can be dynamically transferred to nuclear spins in its vicinity through the hyperfine interaction. The resulting nuclear field typically acts back locally, modifying the local electronic Zeeman energy. Here we report a nonlocal effect arising from the interplay between nuclear polarization and the spatial structure of electronic domains in a ν=2/3 fractional quantum Hall state. In our experiments, we use a quantum point contact to locally control and probe the domain structure of different spin configurations emerging at the spin phase transition. Feedback between nuclear and electronic degrees of freedom gives rise to memristive behavior, where electronic transport through the quantum point contact depends on the history of current flow. We propose a model for this effect which suggests a novel route to studying edge states in fractional quantum Hall systems and may account for so-far unexplained oscillatory electronic-transport features observed in previous studies.

Niobium hyperfine structure in crystal calcium tungstate

NASA Technical Reports Server (NTRS)

Tseng, D. L.; Kikuchi, C.

1972-01-01

A study of the niobium hyperfine structure in single crystal calcium tungstate was made by the combination of the technique of electron paramagnetic resonance and electron nuclear double resonance (EPR/ENDOR). The microwave frequency was about 9.4 GHz and the radio frequency from 20MHz to 70 MHz. The rare earth ions Nd(3+), U(3+), or Tm(3+) were added as the charge compensator for Nb(5+). To create niobium paramagnetic centers, the sample was irradiated at 77 deg K with a 10 thousand curie Co-60 gamma source for 1 to 2 hours at a dose rate of 200 K rads per hour and then transferred quickly into the cavity. In a general direction of magnetic field, the spectra showed 4 sets of 10 main lines corresponding to 4 nonequivalent sites of niobium with I = 9/2. These 4 sets of lines coalesced into 2 sets of 10 in the ab-plane and into a single set of 10 along the c-axis. This symmetry suggested that the tungsten ions are substituted by the niobium ions in the crystal.

Hyperfine interactions of trans-lead elements studied by nuclear radiations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ansaldo, E.J.

1973-09-16

The applications of nuclear radiation methods to the study of hyperfine interactions (hfi) for elements beyond Pb in the periodic table are reviewed. A general discussion of hfi is presented along with a review of specific methods. The techniques are illustrated whenever possible by their application to the actinides, with emphasis on the unsolved aspects of the results. A special method of sample preparation is ion implantation, in which stable or radioactive ions of practically any element are shot into the host, either by means of isotope separators or the recoil energy of nuclear reactions or radioactive decays. The locationmore » of the implanted (recoiled) atom in the lattice has to be assessed for a reliable determination of the hfi. Therefore, a chapter on the channeling technique is also included. (JRD)« less

NMR studies of field induced magnetism in CeCoIn5

DOE Office of Scientific and Technical Information (OSTI.GOV)

Graf, Matthias; Curro, Nicholas J; Young, Ben - Li

2009-01-01

Recent Nuclear Magnetic Resonance and elastic neutron scattering experiments have revealed conclusively the presence of static incommensurate magnetism in the field-induced B phase of CeCoIns, We analyze the NMR data assuming the hyperfine coupling to the 1n(2) nuclei is anisotropic and simulate the spectra for several different magnetic structures, The NMR data are consistent with ordered Ce moments along the [001] direction, but are relatively insensitive to the direction of the incommensurate wavevector.

Matrix effects on copper(II)phthalocyanine complexes. A combined continuous wave and pulse EPR and DFT study.

PubMed

Finazzo, Cinzia; Calle, Carlos; Stoll, Stefan; Van Doorslaer, Sabine; Schweiger, Arthur

2006-04-28

The effect of the electron withdrawing or donating character of groups located at the periphery of the phthalocyanine ligand, as well as the influence of polar and nonpolar solvents are of importance for the redox chemistry of metal phthalocyanines. Continuous wave and pulse electron paramagnetic resonance and pulse electron nuclear double resonance spectroscopy at X- and Q-band are applied to investigate the electronic structure of the complexes Cu(II)phthalocyanine (CuPc), copper(II) 2,9,16,23-tetra-tert-butyl-29H,31H-phthalocyanine (CuPc(t)), and copper(II) 1,2,3,4,8,9,10,11,15,16,17,18,22,23,24,25-hexadecafluoro-29H,31H-phthalocyanine (CuPc(F)) in various matrices. Isotope substitutions are used to determine the g values, the copper hyperfine couplings and the hyperfine interactions with the 14N, 1H and 19F nuclei of the macrocycle and the surrounding matrix molecules. Simulations and interpretations of the spectra are shown and discussed, and a qualitative analysis of the data using previous theoretical models is given. Density functional computations facilitate the interpretation of the EPR parameters. The experimental g, copper and nitrogen hyperfine and nuclear quadrupole values are found to be sensitive to changes of the solvent and the structure of the macrocycle. To elucidate the electronic, structural and bonding properties the changes in the g principal values are related to data from UV/Vis spectroscopy and to density functional theory (DFT) computations. The analysis of the EPR data indicates that the in-plane metal-ligand sigma bonding is more covalent for CuPc(t) in toluene than in sulfuric acid. Furthermore, the out-of-plane pi bonding is found to be less covalent in the case of a polar sulfuric acid environment than with nonpolar toluene or H2Pc environment, whereby the covalency of this bonding is increased upon addition of tert-butyl groups. No contribution from in-plane pi bonding is found.

The Structure of the Elusive Simplest Dipeptide Gly-Gly.

PubMed

Cabezas, Carlos; Varela, Marcelino; Alonso, José L

2017-06-01

Among the hundreds of peptide compounds for which conformations have been determined by using different spectroscopic techniques, the structure of the simplest dipeptide glycylglycine (Gly-Gly) is conspicuously absent. Herein, for the first time, solid samples of Gly-Gly have been vaporized by laser ablation and three different structures have been revealed in a supersonic expansion by Fourier transform microwave spectroscopy. The intramolecular hydrogen bonding interactions that stabilize the observed forms have been established based on the 14 N nuclear quadrupole hyperfine structure. We have illustrated how conformer interconversion distorts the equilibrium conformational distribution, giving rise to missing conformers in the conformational landscape. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

NASA Astrophysics Data System (ADS)

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

2013-05-01

Hyperfine magnetic fields induced on the nuclei of nonmagnetic ions 139La and 89Y in LaTiO3 and YTiO3, 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.

Electron-nuclear coherent spin oscillations probed by spin-dependent recombination

NASA Astrophysics Data System (ADS)

Azaizia, S.; Carrère, H.; Sandoval-Santana, J. C.; Ibarra-Sierra, V. G.; Kalevich, V. K.; Ivchenko, E. L.; Bakaleinikov, L. A.; Marie, X.; Amand, T.; Kunold, A.; Balocchi, A.

2018-04-01

We demonstrate the triggering and detection of coherent electron-nuclear spin oscillations related to the hyperfine interaction in Ga deep paramagnetic centers in GaAsN by band-to-band photoluminescence without an external magnetic field. In contrast to other point defects such as Cr4 + in SiC, Ce3 + in yttrium aluminum garnet crystals, nitrogen-vacancy centers in diamond, and P atoms in silicon, the bound-electron spin in Ga centers is not directly coupled to the electromagnetic field via the spin-orbit interaction. However, this apparent drawback can be turned into an advantage by exploiting the spin-selective capture of conduction band electrons to the Ga centers. On the basis of a pump-probe photoluminescence experiment we measure directly in the temporal domain the hyperfine constant of an electron coupled to a gallium defect in GaAsN by tracing the dynamical behavior of the conduction electron spin-dependent recombination to the defect site. The hyperfine constants and the relative abundance of the nuclei isotopes involved can be determined without the need of an electron spin resonance technique and in the absence of any magnetic field. Information on the nuclear and electron spin relaxation damping parameters can also be estimated from the oscillation amplitude decay and the long-time-delay behavior.

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)

Charge and Spin Currents in Open-Shell Molecules:  A Unified Description of NMR and EPR Observables.

PubMed

Soncini, Alessandro

2007-11-01

The theory of EPR hyperfine coupling tensors and NMR nuclear magnetic shielding tensors of open-shell molecules in the limit of vanishing spin-orbit coupling (e.g., for organic radicals) is analyzed in terms of spin and charge current density vector fields. The ab initio calculation of the spin and charge current density response has been implemented at the Restricted Open-Shell Hartree-Fock, Unrestricted Hartree-Fock, and unrestricted GGA-DFT level of theory. On the basis of this formalism, we introduce the definition of nuclear hyperfine coupling density, a scalar function of position providing a partition of the EPR observable over the molecular domain. Ab initio maps of spin and charge current density and hyperfine coupling density for small radicals are presented and discussed in order to illustrate the interpretative advantages of the newly introduced approach. Recent NMR experiments providing evidence for the existence of diatropic ring currents in the open-shell singlet pancake-bonded dimer of the neutral phenalenyl radical are directly assessed via the visualization of the induced current density.

133Cs-NMR study on aligned powder of competing spin chain compound Cs2Cu2Mo3O12

NASA Astrophysics Data System (ADS)

Yagi, A.; Matsui, K.; Goto, T.; Hase, M.; Sasaki, T.

2018-03-01

S = 1/2 competing spin chain compound Cs2Cu2Mo3O12 has two dominant exchange interactions of the nearest neighbouring ferromagnetic J 1 = 93 K and the second nearest neighbouring antiferromagnetic J 2 = +33 K, and is expected to show the nematic Tomonaga-Luttinger liquid (TLL) state under high magnetic field region. The recent theoretical study by Sato et al. has shown that in the nematic TLL state, the spin fluctuations are expected to be highly anisotropic, that is, its transverse component is suppressed. Our previous NMR study on the present system showed that the dominant contribution to nuclear spin relaxation comes from the longitudinal component. In order to conclude that the transverse component of spin fluctuations is suppressed, the knowledge of hyperfine coupling is indispensable. This article is solely devoted to investigate the hyperfine coupling of 133Cs-NMR site to prove that the anisotropic part of hyperfine coupling, which connects the nuclear spin relaxation with the transverse spin fluctuations is considerably large to be A an = +770 Oe/μB.

Matrix elements of hyperfine structure operators in the SL and jj representations for the s, p{sup N}, and d{sup N} configurations and the SL-jj transformation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Childs, W.J.

1997-09-01

Matrix elements of the hyperfine operators corresponding to the magnetic-dipole (A) and electric-quadrupole (B) hyperfine structures constants are given as linear combinations of the appropriate radial integrals for all states of the s, p{sup N}, and d{sub N} configurations in both the SL and pure jj representations. The associated SL-jj transformations are also given. 13 refs., 10 tabs.

Second rank direction cosine spherical tensor operators and the nuclear electric quadrupole hyperfine structure Hamiltonian of rotating molecules

NASA Astrophysics Data System (ADS)

di Lauro, C.

2018-03-01

Transformations of vector or tensor properties from a space-fixed to a molecule-fixed axis system are often required in the study of rotating molecules. Spherical components λμ,ν of a first rank irreducible tensor can be obtained from the direction cosines between the two axis systems, and a second rank tensor with spherical components λμ,ν(2) can be built from the direct product λ × λ. It is shown that the treatment of the interaction between molecular rotation and the electric quadrupole of a nucleus is greatly simplified, if the coefficients in the axis-system transformation of the gradient of the electric field of the outer charges at the coupled nucleus are arranged as spherical components λμ,ν(2). Then the reduced matrix elements of the field gradient operators in a symmetric top eigenfunction basis, including their dependence on the molecule-fixed z-angular momentum component k, can be determined from the knowledge of those of λ(2) . The hyperfine structure Hamiltonian Hq is expressed as the sum of terms characterized each by a value of the molecule-fixed index ν, whose matrix elements obey the rule Δk = ν. Some of these terms may vanish because of molecular symmetry, and the specific cases of linear and symmetric top molecules, orthorhombic molecules, and molecules with symmetry lower than orthorhombic are considered. Each ν-term consists of a contraction of the rotational tensor λ(2) and the nuclear quadrupole tensor in the space-fixed frame, and its matrix elements in the rotation-nuclear spin coupled representation can be determined by the standard spherical tensor methods.

A portable version of the program of nettar and villafranca for the simulation of electron paramagnetic resonance spectra of powders

NASA Astrophysics Data System (ADS)

Soulié, Edgar; Gaugenot, Jacques

1995-04-01

Nettar and Villafranca wrote in the FORTRAN programming language a computer program which simulates the electron paramagnetic resonance (EPR) spectra of powders (Journal of Magnetic Resonance, vol. 64 (1985) pp. 61-65). The spin Hamiltonian which their program can handle includes the Zeeman electronic interaction, the fine interaction up to the sixth order in the electron spin, a general hyperfine interaction, an isotropic nuclear Zeeman term; anisotropic ligand hyperfine terms are treated to first order in perturbation. The above Hamiltonian, without the ligand hyperfine terms, is treated exactly, i.e. the resonance equation for a transition between states labeled i and j is solved numerically: h.ν=Ei(H)-Ej(H).

Velocity modulation spectroscopy of molecular ions II: The millimeter/submillimeter-wave spectrum of TiF + ( X3Φr)

NASA Astrophysics Data System (ADS)

Halfen, D. T.; Ziurys, L. M.

2006-11-01

The pure rotational spectrum of the molecular ion TiF + in its 3Φr ground state has been measured in the range 327-542 GHz using millimeter-wave direct absorption techniques combined with velocity modulation spectroscopy. TiF + was made in an AC discharge from a mixture of TiCl 4, F 2 in He, and argon. Ten transitions of this ion were recorded. In every transition, fluorine hyperfine interactions, as well as the fine structure splittings, were resolved. The fine structure pattern was found to be regular with almost equal spacing in frequency between the three spin components, in contrast to TiCl +, which is perturbed in the ground state. The data were fit with a case ( a) Hamiltonian and rotational, fine structure, and hyperfine constants were determined. The bond length established for TiF +, r0 = 1.7775 Å, was found to be shorter than that of TiF, r0 = 1.8342 Å—also established from mm-wave data. The hyperfine parameters determined are consistent with a δ1π1 electron configuration with the electrons primarily located on the titanium nucleus. The nuclear spin-orbit constant a indicates that the unpaired electrons are closer to the fluorine nucleus in TiF + relative to TiF, as expected with the decrease in bond length for the ion. The shorter bond distance is thought to arise from increased charge on the titanium nucleus as a result of a Ti 2+F - configuration. A similar decrease in bond length was found for TiCl + relative to TiCl.

Hyperfine Structure Constants of Energetically High-lying Levels of Odd Parity of Atomic Vanadium

NASA Astrophysics Data System (ADS)

Güzelçimen, F.; Yapıcı, B.; Demir, G.; Er, A.; Öztürk, I. K.; Başar, Gö.; Kröger, S.; Tamanis, M.; Ferber, R.; Docenko, D.; Başar, Gü.

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-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 34s4p and 55 to the configuration 3d 44p. Of these 90 constants, 67 have been determined for the first time, with 23 corresponding to the configuration 3d 34s4p and 44 to 3d 44p.

A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oba, Yuki; Kawatsu, Tsutomu; Tachikawa, Masanori, E-mail: tachi@yokohama-cu.ac.jp

2016-08-14

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 twomore » 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.« less

The Lamb-shift experiment in Muonic helium

NASA Astrophysics Data System (ADS)

Nebel, T.; Amaro, F. D.; Antognini, A.; Biraben, F.; Cardoso, J. M. R.; Covita, D. S.; Dax, A.; Fernandes, L. M. P.; Gouvea, A. L.; Graf, T.; Hänsch, T. W.; Hildebrandt, M.; Indelicato, P.; Julien, L.; Kirch, K.; Kottmann, F.; Liu, Y.-W.; Monteiro, C. M. B.; Nez, F.; Santos, J. M. F. dos; Schuhmann, K.; Taqqu, D.; Veloso, J. F. C. A.; Voss, A.; Pohl, R.

2012-12-01

We propose to measure several transition frequencies between the 2 S and the 2 P states (Lamb shift) in muonic helium ions ( μ 4He + and μ 3He + ) by means of laser spectroscopy, in order to determine the alpha-particle and helion root-mean-square (rms) charge radius. In addition, the fine and hyperfine structure components will be revealed, and the magnetic moment distribution radius will be determined. The contribution of the finite size effect to the Lamb shift (2 S - 2 P energy difference) in μHe + is as high as 20 %. Therefore a measurement of the transition frequencies with a moderate (for laser spectroscopy) precision of 50 ppm (corresponding to 1/20 of the linewidth) will lead to a determination of the nuclear rms charge radii with a relative accuracy of 3 ×10 - 4 (equivalent to 0.0005 fm). The limiting factor for the extraction of the radii from the Lamb shift measurements is given by the uncertainty of the nuclear polarizability contribution. Combined with an ongoing experiment at MPQ aiming to measure the 1 S - 2 S transition frequency in the helium ion, the Lamb shift measurement in μHe + will lead to a sensitive test of problematic and challenging bound-state QED terms. This measurement will also help to clarify the discrepancy found in our previous μ p experiment. Additionally, a precise knowledge of the absolute nuclear radii of the He isotopes and the hyperfine splitting of μ 3He + provide a relevant test of few-nucleon theories.

The Lamb-shift experiment in Muonic helium

NASA Astrophysics Data System (ADS)

Nebel, T.; Amaro, F. D.; Antognini, A.; Biraben, F.; Cardoso, J. M. R.; Covita, D. S.; Dax, A.; Fernandes, L. M. P.; Gouvea, A. L.; Graf, T.; Hänsch, T. W.; Hildebrandt, M.; Indelicato, P.; Julien, L.; Kirch, K.; Kottmann, F.; Liu, Y.-W.; Monteiro, C. M. B.; Nez, F.; Santos, J. M. F. dos; Schuhmann, K.; Taqqu, D.; Veloso, J. F. C. A.; Voss, A.; Pohl, R.

We propose to measure several transition frequencies between the 2S and the 2P states (Lamb shift) in muonic helium ions (μ 4He + and μ 3He + ) by means of laser spectroscopy, in order to determine the alpha-particle and helion root-mean-square (rms) charge radius. In addition, the fine and hyperfine structure components will be revealed, and the magnetic moment distribution radius will be determined. The contribution of the finite size effect to the Lamb shift (2S - 2P energy difference) in μHe + is as high as 20 %. Therefore a measurement of the transition frequencies with a moderate (for laser spectroscopy) precision of 50 ppm (corresponding to 1/20 of the linewidth) will lead to a determination of the nuclear rms charge radii with a relative accuracy of 3 ×10 - 4 (equivalent to 0.0005 fm). The limiting factor for the extraction of the radii from the Lamb shift measurements is given by the uncertainty of the nuclear polarizability contribution. Combined with an ongoing experiment at MPQ aiming to measure the 1S - 2S transition frequency in the helium ion, the Lamb shift measurement in μHe + will lead to a sensitive test of problematic and challenging bound-state QED terms. This measurement will also help to clarify the discrepancy found in our previous μ p experiment. Additionally, a precise knowledge of the absolute nuclear radii of the He isotopes and the hyperfine splitting of μ 3He + provide a relevant test of few-nucleon theories.

Laser-spectroscopy studies of the nuclear structure of neutron-rich radium

NASA Astrophysics Data System (ADS)

Lynch, K. M.; Wilkins, S. G.; Billowes, J.; Binnersley, C. L.; Bissell, M. L.; Chrysalidis, K.; Cocolios, T. E.; Goodacre, T. Day; de Groote, R. P.; Farooq-Smith, G. J.; Fedorov, D. V.; Fedosseev, V. N.; Flanagan, K. T.; Franchoo, S.; Garcia Ruiz, R. F.; Gins, W.; Heinke, R.; Koszorús, Á.; Marsh, B. A.; Molkanov, P. L.; Naubereit, P.; Neyens, G.; Ricketts, C. M.; Rothe, S.; Seiffert, C.; Seliverstov, M. D.; Stroke, H. H.; Studer, D.; Vernon, A. R.; Wendt, K. D. A.; Yang, X. F.

2018-02-01

The neutron-rich radium isotopes, Ra-233222, were measured with Collinear Resonance Ionization Spectroscopy (CRIS) at the ISOLDE facility, CERN. The hyperfine structure of the 7 s2S10→7 s 7 p P31 transition was probed, allowing measurement of the magnetic moments, quadrupole moments, and changes in mean-square charge radii. These results are compared to existing literature values, and the new moments and change in mean-square charge radii of 231Ra are presented. Low-resolution laser spectroscopy of the very neutron-rich 233Ra has allowed the isotope shift and relative charge radius to be determined for the first time.

Construction of the energy matrix for complex atoms. Part VIII: Hyperfine structure HPC calculations for terbium atom

NASA Astrophysics Data System (ADS)

Elantkowska, Magdalena; Ruczkowski, Jarosław; Sikorski, Andrzej; Dembczyński, Jerzy

2017-11-01

A parametric analysis of the hyperfine structure (hfs) for the even parity configurations of atomic terbium (Tb I) is presented in this work. We introduce the complete set of 4fN-core states in our high-performance computing (HPC) calculations. For calculations of the huge hyperfine structure matrix, requiring approximately 5000 hours when run on a single CPU, we propose the methods utilizing a personal computer cluster or, alternatively a cluster of Microsoft Azure virtual machines (VM). These methods give a factor 12 performance boost, enabling the calculations to complete in an acceptable time.

Hyperfine structure investigations for the odd-parity configuration system in atomic holmium

NASA Astrophysics Data System (ADS)

Stefanska, D.; Furmann, B.

2018-02-01

In this work new experimental results of the hyperfine structure (hfs) in the holmium atom are reported, concerning the odd-parity level system. Investigations were performed by the method of laser induced fluorescence in a hollow cathode discharge lamp on 97 spectral lines in the visible part of the spectrum. Hyperfine structure constants: magnetic dipole - A and electric quadrupole - B for 40 levels were determined for the first time; for another 21 levels the hfs constants available in the literature were remeasured. Results for the A constants can be viewed as fully reliable; for B constants further possibilities of improving the accuracy are considered.

Sub-Doppler infrared spectroscopy of propargyl radical (H{sub 2}CCCH) in a slit supersonic expansion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, Chih-Hsuan; Nesbitt, David J.

The acetylenic CH stretch mode (ν{sub 1}) of propargyl (H{sub 2}CCCH) radical has been studied at sub-Doppler resolution (∼60 MHz) via infrared laser absorption spectroscopy in a supersonic slit-jet discharge expansion, where low rotational temperatures (T{sub rot} = 13.5(4) K) and lack of spectral congestion permit improved determination of band origin and rotational constants for the excited state. For the lowest J states primarily populated in the slit jet cooled expansion, fine structure due to the unpaired electron spin is resolved completely, which permits accurate analysis of electron spin-rotation interactions in the vibrationally excited states (ε{sub aa} = − 518.1(1.8),more » ε{sub bb} = − 13.0(3), ε{sub cc} = − 1.8(3) MHz). In addition, hyperfine broadening in substantial excess of the sub-Doppler experimental linewidths is observed due to nuclear spin–electron spin contributions at the methylenic (—CH{sub 2}) and acetylenic (—CH) positions, which permits detailed modeling of the fine/hyperfine structure line contours. The results are consistent with a delocalized radical spin density extending over both methylenic and acetylenic C atoms, in excellent agreement with simple resonance structures as well as ab initio theoretical calculations.« less

Nuclear chemistry. Annual report, 1974

DOE Office of Scientific and Technical Information (OSTI.GOV)

Conzett, H.E.; Edelstein, N.M.; Tsang, C.F.

1975-07-01

The 1974 Nuclear Chemistry Annual Report contains information on research in the following areas: nuclear science (nuclear spectroscopy and radioactivity, nuclear reactions and scattering, nuclear theory); chemical and atomic physics (heavy ion-induced atomic reactions, atomic and molecular spectroscopy, photoelectron spectroscopy and hyperfine interactions); physical, inorganic, and analytical chemistry (x-ray crystallography, physical and inorganic chemistry, geochemistry); and instrumentation. Thesis abstracts, 1974 publication titles, and an author index are also included. Papers having a significant amount of information are listed separately by title. (RWR)

Measurement of the spin temperature of optically cooled nuclei and GaAs hyperfine constants in GaAs/AlGaAs quantum dots

NASA Astrophysics Data System (ADS)

Chekhovich, E. A.; Ulhaq, A.; Zallo, E.; Ding, F.; Schmidt, O. G.; Skolnick, M. S.

2017-10-01

Deep cooling of electron and nuclear spins is equivalent to achieving polarization degrees close to 100% and is a key requirement in solid-state quantum information technologies. While polarization of individual nuclear spins in diamond and SiC (ref. ) reaches 99% and beyond, it has been limited to 50-65% for the nuclei in quantum dots. Theoretical models have attributed this limit to formation of coherent `dark' nuclear spin states but experimental verification is lacking, especially due to the poor accuracy of polarization degree measurements. Here we measure the nuclear polarization in GaAs/AlGaAs quantum dots with high accuracy using a new approach enabled by manipulation of the nuclear spin states with radiofrequency pulses. Polarizations up to 80% are observed--the highest reported so far for optical cooling in quantum dots. This value is still not limited by nuclear coherence effects. Instead we find that optically cooled nuclei are well described within a classical spin temperature framework. Our findings unlock a route for further progress towards quantum dot electron spin qubits where deep cooling of the mesoscopic nuclear spin ensemble is used to achieve long qubit coherence. Moreover, GaAs hyperfine material constants are measured here experimentally for the first time.

Coherent manipulation of an NV center and one carbon nuclear spin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Scharfenberger, Burkhard; Nemoto, Kae; Munro, William J.

2014-12-04

We study a three-qubit system formed by the NV center’s electronic and nuclear spin plus an adjacent spin 1/2 carbon {sup 13}C. Specifically, we propose a manipulation scheme utilizing the hyperfine coupling of the effective S=1 degree of freedom of the vacancy electrons to the two adjacent nuclear spins to achieve accurate coherent control of all three qubits.

Infrared laser induced population transfer and parity selection in 14NH3: A proof of principle experiment towards detecting parity violation in chiral molecules

NASA Astrophysics Data System (ADS)

Dietiker, P.; Miloglyadov, E.; Quack, M.; Schneider, A.; Seyfang, G.

2015-12-01

We have set up an experiment for the efficient population transfer by a sequential two photon—absorption and stimulated emission—process in a molecular beam to prepare quantum states of well defined parity and their subsequent sensitive detection. This provides a proof of principle for an experiment which would allow for parity selection and measurement of the time evolution of parity in chiral molecules, resulting in a measurement of the parity violating energy difference ΔpvE between enantiomers of chiral molecules. Here, we present first results on a simple achiral molecule demonstrating efficient population transfer (about 80% on the average for each step) and unperturbed persistence of a selected excited parity level over flight times of about 1.3 ms in the beam. In agreement with model calculations with and without including nuclear hyperfine structure, efficient population transfer can be achieved by a rather simple implementation of the rapid adiabatic passage method of Reuss and coworkers and considering also the stimulated Raman adiabatic passage technique of Bergmann and coworkers as an alternative. The preparation step uses two powerful single mode continuous wave optical parametric oscillators of high frequency stability and accuracy. The detection uses a sensitive resonantly enhanced multiphoton ionization method after free flight lengths of up to 0.8 m in the molecular beam. Using this technique, we were able to also resolve the nuclear hyperfine structure in the rovibrational levels of the ν1 and ν3 fundamentals as well as the 2ν4 overtone of 14NH3, for which no previous data with hyperfine resolution were available. We present our new results on the quadrupole coupling constants for the ν1, ν3, and 2ν4 levels in the context of previously known data for ν2 and its overtone, as well as ν4, and the ground state. Thus, now, 14N quadrupole coupling constants for all fundamentals and some overtones of 14NH3 are known and can be used for further theoretical analysis.

Infrared laser induced population transfer and parity selection in (14)NH3: A proof of principle experiment towards detecting parity violation in chiral molecules.

PubMed

Dietiker, P; Miloglyadov, E; Quack, M; Schneider, A; Seyfang, G

2015-12-28

We have set up an experiment for the efficient population transfer by a sequential two photon-absorption and stimulated emission-process in a molecular beam to prepare quantum states of well defined parity and their subsequent sensitive detection. This provides a proof of principle for an experiment which would allow for parity selection and measurement of the time evolution of parity in chiral molecules, resulting in a measurement of the parity violating energy difference ΔpvE between enantiomers of chiral molecules. Here, we present first results on a simple achiral molecule demonstrating efficient population transfer (about 80% on the average for each step) and unperturbed persistence of a selected excited parity level over flight times of about 1.3 ms in the beam. In agreement with model calculations with and without including nuclear hyperfine structure, efficient population transfer can be achieved by a rather simple implementation of the rapid adiabatic passage method of Reuss and coworkers and considering also the stimulated Raman adiabatic passage technique of Bergmann and coworkers as an alternative. The preparation step uses two powerful single mode continuous wave optical parametric oscillators of high frequency stability and accuracy. The detection uses a sensitive resonantly enhanced multiphoton ionization method after free flight lengths of up to 0.8 m in the molecular beam. Using this technique, we were able to also resolve the nuclear hyperfine structure in the rovibrational levels of the ν1 and ν3 fundamentals as well as the 2ν4 overtone of (14)NH3, for which no previous data with hyperfine resolution were available. We present our new results on the quadrupole coupling constants for the ν1, ν3, and 2ν4 levels in the context of previously known data for ν2 and its overtone, as well as ν4, and the ground state. Thus, now, (14)N quadrupole coupling constants for all fundamentals and some overtones of (14)NH3 are known and can be used for further theoretical analysis.

Giant titanium electron wave function in gallium oxide: A potential electron-nuclear spin system for quantum information processing

NASA Astrophysics Data System (ADS)

Mentink-Vigier, Frédéric; Binet, Laurent; Vignoles, Gerard; Gourier, Didier; Vezin, Hervé

2010-11-01

The hyperfine interactions of the unpaired electron with eight surrounding G69a and G71a nuclei in Ti-doped β-Ga2O3 were analyzed by electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) spectroscopies. They are dominated by strong isotropic hyperfine couplings due to a direct Fermi contact interaction with Ga nuclei in octahedral sites of rutile-type chains oriented along b axis, revealing a large anisotropic spatial extension of the electron wave function. Titanium in β-Ga2O3 is thus best described as a diffuse (Ti4+-e-) pair rather than as a localized Ti3+ . Both electron and G69a nuclear spin Rabi oscillations could be observed by pulsed EPR and pulsed ENDOR, respectively. The electron spin decoherence time is about 1μs (at 4 K) and an upper bound of 520μs (at 8 K) is estimated for the nuclear decoherence time. Thus, β-Ga2O3:Ti appears to be a potential spin-bus system for quantum information processing with a large nuclear spin quantum register.

Hyperfine structure of 2Σ molecules containing alkaline-earth-metal atoms

NASA Astrophysics Data System (ADS)

Aldegunde, Jesus; Hutson, Jeremy M.

2018-04-01

Ultracold molecules with both electron spin and an electric dipole moment offer new possibilities in quantum science. We use density-functional theory to calculate hyperfine coupling constants for a selection of molecules important in this area, including RbSr, LiYb, RbYb, CaF, and SrF. We find substantial hyperfine coupling constants for the fermionic isotopes of the alkaline-earth-metal and Yb atoms. We discuss the hyperfine level patterns and Zeeman splittings expected for these molecules. The results will be important both to experiments aimed at forming ultracold open-shell molecules and to their applications.

Diamond nitrogen vacancy electronic and nuclear spin-state anti-crossings under weak transverse magnetic fields

NASA Astrophysics Data System (ADS)

Clevenson, Hannah; Chen, Edward; Dolde, Florian; Teale, Carson; Englund, Dirk; Braje, Danielle

2016-05-01

We report on detailed studies of electronic and nuclear spin states in the diamond nitrogen vacancy (NV) center under moderate transverse magnetic fields. We numerically predict and experimentally verify a previously unobserved NV ground state hyperfine anti-crossing occurring at magnetic bias fields as low as tens of Gauss - two orders of magnitude lower than previously reported hyperfine anti-crossings at ~ 510 G and ~ 1000 G axial magnetic fields. We then discuss how this regime can be optimized for magnetometry and other sensing applications and propose a method for how the nitrogen-vacancy ground state Hamiltonian can be manipulated by small transverse magnetic fields to polarize the nuclear spin state. Acknowlegement: The Lincoln Laboratory portion of this work is sponsored by the Assistant Secretary of Defense for Research & Engineering under Air Force Contract #FA8721-05-C-0002. Opinions, interpretations, conclusions and recommendations are those of the authors and are not necessarily endorsed by the United States Government.

Hyperfine excitation of CH in collisions with atomic and molecular hydrogen

NASA Astrophysics Data System (ADS)

Dagdigian, Paul J.

2018-04-01

We investigate here the excitation of methylidene (CH) induced by collisions with atomic and molecular hydrogen (H and H2). The hyperfine-resolved rate coefficients were obtained from close coupling nuclear-spin-free scattering calculations. The calculations are based upon recent, high-accuracy calculations of the CH(X2Π)-H(2S) and CH(X2Π)-H2 potential energy surfaces. Cross-sections and rate coefficients for collisions with atomic H, para-H2, and ortho-H2 were computed for all transitions between the 32 hyperfine levels for CH(X2Π) involving the n ≤ 4 rotational levels for temperatures between 10 and 300 K. These rate coefficients should significantly aid in the interpretation of astronomical observations of CH spectra. As a first application, the excitation of CH is simulated for conditions in typical molecular clouds.

Revised energy levels of singly ionized lanthanum

NASA Astrophysics Data System (ADS)

Güzelçimen, Feyza; Tonka, Mehdi; Uddin, Zaheer; Bhatti, Naveed Anjum; Windholz, Laurentius; Kröger, Sophie; Başar, Gönül

2018-05-01

Based on the experimental wavenumbers of 344 spectral lines from calibrated Fourier transform (FT) spectra as well as wavenumbers of 81 lines from the wavelength tables from literature, the energy of 115 fine structure levels of singly ionized lanthanum has been revised by weighted global fits. The classifications of the lines are provided by numerous previous investigations of lanthanum by different spectroscopic methods and authors. For the high accurate determination of the center of gravity wavenumbers from the experimental spectrum, the hyperfine constants of the involved levels have been taken into account, if possible. For the 94 levels with known hyperfine constants the accuracy of energy values is better than 0.01 cm-1. For 34 levels the magnetic dipole hyperfine constants A have been determined from FT spectra as part of this work. For four of these 34 levels even electric quadrupole hyperfine constants B could be estimated. For levels, which have experimentally unknown hyperfine constants and which are connected only by lines not found in the FT spectra but taken from literature, the uncertainties of energy values are about a factor of 10 higher. A list of all revised level energies together with a compilation of hyperfine structure data is given as well as a list of all lines used.

Spin noise spectroscopy of donor-bound electrons in ZnO

NASA Astrophysics Data System (ADS)

Horn, H.; Balocchi, A.; Marie, X.; Bakin, A.; Waag, A.; Oestreich, M.; Hübner, J.

2013-01-01

We investigate the intrinsic spin dynamics of electrons bound to Al impurities in bulk ZnO by optical spin noise spectroscopy. Spin noise spectroscopy enables us to investigate the longitudinal and transverse spin relaxation time with respect to nuclear and external magnetic fields in a single spectrum. On one hand, the spin dynamic is dominated by the intrinsic hyperfine interaction with the nuclear spins of the naturally occurring 67Zn isotope. We measure a typical spin dephasing time of 23 ns, in agreement with the expected theoretical values. On the other hand, we measure a third, very high spin dephasing rate which is attributed to a high defect density of the investigated ZnO material. Measurements of the spin dynamics under the influence of transverse as well as longitudinal external magnetic fields unambiguously reveal the intriguing connections of the electron spin with its nuclear and structural environment.

Magnetic moment of {sup 104}Ag{sup m} and the hyperfine magnetic field of Ag in Fe using nuclear magnetic resonance on oriented nuclei

DOE Office of Scientific and Technical Information (OSTI.GOV)

Golovko, V. V.; Kraev, I. S.; Phalet, T.

2010-05-15

Nuclear magnetic resonance (NMR/ON) measurements with beta- and gamma-ray detection have been performed on oriented {sup 104}Ag{sup g,m} nuclei with the NICOLE {sup 3}He-{sup 4}He dilution refrigerator setup at ISOLDE/CERN. For {sup 104}Ag{sup g} (I{sup p}i=5{sup +}) the gamma-NMR/ON resonance signal was found at nu=266.70(5) MHz. Combining this result with the known magnetic moment for this isotope, the magnetic hyperfine field of Ag impurities in an Fe host at low temperature (<1 K) is found to be |B{sub hf}(AgFe)|=44.709(35) T. A detailed analysis of other relevant data available in the literature yields three more values for this hyperfine field. Averagingmore » all four values yields a new and precise value for the hyperfine field of Ag in Fe; that is, |B{sub hf}(AgFe)|=44.692(30) T. For {sup 104}Ag{sup m} (I{sup p}i=2{sup +}), the anisotropy of the beta particles provided the NMR/ON resonance signal at nu=627.7(4) MHz. Using the new value for the hyperfine field of Ag in Fe, this frequency corresponds to the magnetic moment mu({sup 104m}Ag)=+3.691(3) mu{sub N}, which is significantly more precise than previous results. The magnetic moments of the even-A {sup 102-110}Ag isotopes are discussed in view of the competition between the (pig{sub 9/2}){sub 7/2}{sup +-3}(nud{sub 5/2}nug{sub 7/2}){sub 5/2}{sup +} and the (pig{sub 9/2}){sub 9/2}{sup +-3}(nud{sub 5/2}nug{sub 7/2}){sub 5/2}{sup +} configurations. The magnetic moments of the ground and isomeric states of {sup 104}Ag can be explained by an almost complete mixing of these two configurations.« less

Materials for optical memory: Resolved hyperfine structure in KY3F10:Ho3+

NASA Astrophysics Data System (ADS)

Popova, M. N.

2013-08-01

Basic principles of creating a quantum optical memory (QOM) and requirements for relevant materials, in particular, for crystals doped with rare-earth ions, are briefly reviewed. A combined approach to studying the hyperfine structure, which is essential for QOM applications, is presented on the example of KY3F10:Ho3+.

Low-temperature binding of NO adsorbed on MIL-100(Al)-A case study for the application of high resolution pulsed EPR methods and DFT calculations.

PubMed

Mendt, Matthias; Barth, Benjamin; Hartmann, Martin; Pöppl, Andreas

2017-12-14

The low-temperature binding of nitric oxide (NO) in the metal-organic framework MIL-100(Al) has been investigated by pulsed electron nuclear double resonance and hyperfine sublevel correlation spectroscopy. Three NO adsorption species have been identified. Among them, one species has been verified experimentally to bind directly to an 27 Al atom and all its relevant 14 N and 27 Al hyperfine interaction parameters have been determined spectroscopically. Those parameters fit well to the calculated ones of a theoretical cluster model, which was derived by density functional theory (DFT) in the present work and describes the low temperature binding of NO to the regular coordinatively unsaturated Al 3+ site of the MIL-100(Al) structure. As a result, the Lewis acidity of that site has been characterized using the NO molecule as an electron paramagnetic resonance active probe. The DFT derived wave function analysis revealed a bent end-on coordination of the NO molecule adsorbed at that site which is almost purely ionic and has a weak binding energy. The calculated flat potential energy surface of this species indicates the ability of the NO molecule to freely rotate at intermediate temperatures while it is still binding to the Al 3+ site. For the other two NO adsorption species, no structural models could be derived, but one of them is indicated to be adsorbed at the organic part of the metal-organic framework. Hyperfine interactions with protons, weakly coupled to the observed NO adsorption species, have also been measured by pulsed electron paramagnetic resonance and found to be consistent with their attribution to protons of the MIL-100(Al) benzenetricarboxylate ligand molecules.

Crystal-Site-Selective Spectrum of Fe3BO6 by Synchrotron Mössbauer Diffraction with Pure Nuclear Bragg Scattering

NASA Astrophysics Data System (ADS)

Nakamura, Shin; Mitsui, Takaya; Fujiwara, Kosuke; Ikeda, Naoshi; Kurokuzu, Masayuki; Shimomura, Susumu

2017-08-01

We have succeeded in obtaining the crystal-site-selective spectra of the collinear antiferromagnet Fe3BO6 using a synchrotron Mössbauer diffractometer with pure nuclear Bragg scattering at SPring-8 BL11XU. Well-resolved 300, 500, and 700 reflection spectra, having asymmetric line shapes owing to the higher-order interference effect between the nuclear energy levels, were quantitatively analyzed using a formula based on the dynamical theory of diffraction. Reasonable hyperfine parameters were obtained. The intensity ratio of Fe1 to Fe2 subspectra is in accordance with the nuclear structure factor. However, when the spectrum is measured at the peak position of the rocking curve (very near the Bragg position), the value of the center shift deviates from its intrinsic value. This is also due to the dynamical effect of γ-ray diffraction. To avoid this problem, it is necessary to use diffraction angles near the foot of the rocking curve, approximately 0.02° apart from the peak position.

Quantum Chemical Calculations of Torsionally Mediated Hyperfine Splittings in States of E Symmetry of Acetaldehyde (CH_{3}CHO)

NASA Astrophysics Data System (ADS)

Xu, Li-Hong; Reid, Elias M.; Guislain, Bradley; Hougen, Jon T.; Alekseev, E. A.; Krapivin, Igor

2017-06-01

Hyperfine splittings in methanol have been revisited in three recent publications. (i) Coudert et al. [JCP 143 (2015) 044304] published an analysis of splittings observed in the low-J range. They calculated 32 spin-rotation, 32 spin-spin, and 16 spin-torsion hyperfine constants using the ACES2 package. Three of these constants were adjusted to fit hyperfine patterns for 12 transitions. (ii) Three present authors and collaborators [JCP 145 (2016) 024307] analyzed medium to high-J experimental Lamb-dip measurements in methanol and presented a theoretical spin-rotation explanation that was based on torsionally mediated spin-rotation hyperfine operators. These contain, in addition to the usual nuclear spin and overall rotational operators, factors in the torsional angle α of the form {e^{plusmn;{inα}}}. Such operators have non-zero matrix elements between the two components of a torsion-rotation ^{tr}E state, but have zero matrix elements within a ^{tr}A state. More than 55 hyperfine splittings were successfully fitted using three parameters and the fitted values agree well with ab initio values obtained in (i). (iii) Lankhaar et al. [JCP 145 (2016) 244301] published a reanalysis of the data set from (i), using CFOUR recalculated hyperfine constants based on their rederivation of the relevant expressions. They explain why their choice of fixed and floated parameters leads to numerical values for all parameters that seem to be more physical than those in (i). The results in (ii) raise the question of whether large torsionally-mediated spin-rotation splittings will occur in other methyl-rotor-containing molecules. This abstract presents ab initio calculations of torsionally mediated hyperfine splittings in the E states of acetaldehyde using the same three operators as in (ii) and spin-rotation constants computed by Gaussian09. We explored the first 13 K states for J from 10 to 40 and ν_{t} = 0, 1, and 2. Our calculations indicate that hyperfine splittings in CH_{3}CHO are just below current measurement capability. This conclusion is confirmed by available experimental measurements.

HYPERFINE-DEPENDENT gf-VALUES OF Mn I LINES IN THE 1.49-1.80 μm H BAND

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andersson, M.; Hutton, R.; Zou, Y.

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 describedmore » 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.« less

The fine-structure intervals of (N-14)+ by far-infrared laser magnetic resonance

NASA Technical Reports Server (NTRS)

Brown, John M.; Varberg, Thomas D.; Evenson, Kenneth M.; Cooksy, Andrew L.

1994-01-01

The far-infrared laser magnetic resonance spectra associated with both fine-structure transitions in (N-14)+ in its ground P-3 state have been recorded. This is the first laboratory observation of the J = 1 left arrow 0 transition and its frequency has been determined two orders of magnitude more accurately than previously. The remeasurement of the J = 2 left arrow 1 spectrum revealed a small error in the previous laboratory measurements. The fine-structure splittings (free of hyperfine interactions) determined in this work are (delta)E(sub 10) = 1461.13190 (61) GHz, (delta)E(sub 21) = 2459.38006 (37) GHz. Zero-field transition frequencies which include the effects of hyperfine structure have also been calculated. Refined values for the hyperfine constants and the g(sub J) factors have been obtained.

Activities report in nuclear physics and particle acceleration

NASA Astrophysics Data System (ADS)

Jansen, J. F. W.; Demeijer, R. J.

1984-04-01

Research on nuclear resonances; charge transfer; breakup of light and heavy ions; reaction mechanisms of heavy ion collisions; high-spin states; and fundamental symmetries in weak interactions are outlined. Group theoretical methods applied to supersymmetries; phenomenological description of rotation-vibration coupling; a microscopic theory of collective variables; the binding energy of hydrogen adsorbed on stepped platinium; and single electron capture are discussed. Isotopes for nuclear medicine, for off-line nuclear spectroscopy work, and for the study of hyperfine interactions were produced.

Probing the Electronic Environment of Methylindoles using Internal Rotation and (14)N Nuclear Quadrupole Coupling.

PubMed

Gurusinghe, Ranil M; Tubergen, Michael J

2016-05-26

High-resolution rotational spectra were recorded in the 10.5-21.0 GHz frequency range for seven singly methylated indoles. (14)N nuclear quadrupole hyperfine structure and spectral splittings arising from tunneling along the internal rotation of the methyl group were resolved for all indole species. The nuclear quadrupole coupling constants were used to characterize the electronic environment of the nitrogen atom, and the program XIAM was used to fit the barrier to internal rotation to the measured transition frequencies. The best fit barriers were found to be 277.1(2), 374.32(4), 414.(5), 331.6(2), 126.8675(15), 121.413(4), and 426(3) cm(-1) for 1-methylindole through 7-methylindole, respectively. The fitted barriers were found to be in good agreement with barriers calculated at the ωB97XD/6-311++G(d,p) level. The complete set of experimental barriers is compared to theoretical investigations of the origins of methyl torsional barriers and confirms that the magnitude of these barriers is an overall effect of individual hyperconjugative and structural interactions of many bonding/antibonding orbitals.

Probing the coordination environment of Ti(3+) ions coordinated to nitrogen-containing Lewis bases.

PubMed

Morra, E; Maurelli, S; Chiesa, M; Van Doorslaer, S

2015-08-28

Multi-frequency continuous-wave and pulsed EPR techniques are employed to investigate the coordination of nitrogen-containing ligands to Ti(3+)-chloro complexes. Frozen solutions of TiCl3 and TiCl3(Py)3 dissolved in nitrogen-containing solvents have been investigated together with the TiCl3(Py)3 solid-state complex. For these different systems, the hyperfine and nuclear quadrupole data of Ti(3+)-bound (14)N nuclei are reported and discussed in the light of DFT computations, allowing for a detailed description of the microscopic structure of these systems.

How water interacts with halogenated anesthetics: the rotational spectrum of isoflurane-water.

PubMed

Gou, Qian; Feng, Gang; Evangelisti, Luca; Vallejo-López, Montserrat; Spada, Lorenzo; Lesarri, Alberto; Cocinero, Emilio J; Caminati, Walther

2014-02-10

The rotational spectra of several isotopologues of the 1:1 complex between the inhaled anesthetic isoflurane and water have been recorded and analyzed by using Fourier transform microwave spectroscopy. The rotational spectrum showed a single rotamer, corresponding to the configuration in which the most stable conformer of isolated isoflurane is linked to the water molecule through an almost linear C-H⋅⋅⋅O weak hydrogen bond. All transitions display a hyperfine structure due to the (35)Cl (or (37)Cl) nuclear quadrupole effects. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electron spin resonance identification di-carbon-related centers in irradiated silicon

NASA Astrophysics Data System (ADS)

Hayashi, S.; Saito, H.; Itoh, K. M.; Vlasenko, M. P.; Vlasenko, L. S.

2018-04-01

A previously unreported electron spin resonance (ESR) spectrum was found in γ-ray irradiated silicon by the detection of the change in microwave photoconductivity arising from spin-dependent recombination (SDR). In the specially prepared silicon crystals doped by 13C isotope, a well resolved hyperfine structure of SDR-ESR lines due to the interaction between electrons and two equivalent carbon atoms having nuclear spin I = 1/2 was observed. The Si-KU4 spectrum is described by spin Hamiltonian for spin S = 1 and of g and D tensors of orthorhombic symmetry with principal values g1 = 2.008, g2 = 2.002, and g3 =2.007; and D1 = ± 103 MHz, D2 = ∓170 MHz, and D3 = ± 67 MHz where axes 1, 2, and 3 are parallel to the [1 1 ¯ 0 ], [110], and [001] crystal axes, respectively. The hyperfine splitting arising from 13C nuclei is about 0.35 mT. A possible microstructure of the detect leading to the Si-KU4 spectrum is discussed.

The Mössbauer Parameters of the Proximal Cluster of Membrane-Bound Hydrogenase Revisited: A Density Functional Theory Study.

PubMed

Tabrizi, Shadan Ghassemi; Pelmenschikov, Vladimir; Noodleman, Louis; Kaupp, Martin

2016-01-12

An unprecedented [4Fe-3S] cluster proximal to the regular [NiFe] active site has recently been found to be responsible for the ability of membrane-bound hydrogenases (MBHs) to oxidize dihydrogen in the presence of ambient levels of oxygen. Starting from proximal cluster models of a recent DFT study on the redox-dependent structural transformation of the [4Fe-3S] cluster, (57)Fe Mössbauer parameters (electric field gradients, isomer shifts, and nuclear hyperfine couplings) were calculated using DFT. Our results revise the previously reported correspondence of Mössbauer signals and iron centers in the [4Fe-3S](3+) reduced-state proximal cluster. Similar conflicting assignments are also resolved for the [4Fe-3S](5+) superoxidized state with particular regard to spin-coupling in the broken-symmetry DFT calculations. Calculated (57)Fe hyperfine coupling (HFC) tensors expose discrepancies in the experimental set of HFC tensors and substantiate the need for additional experimental work on the magnetic properties of the MBH proximal cluster in its reduced and superoxidized redox states.

First determination of ground state electromagnetic moments of Fe 53

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, A. J.; Minamisono, K.; Rossi, D. M.

Here, the hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ= –0.65(1)μ N and Q=+35(15)e 2fm 2, respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental valuesmore » agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full fp shell model space, which support the soft nature of the 56Ni nucleus.« less

Polaron spin echo envelope modulations in an organic semiconducting polymer

DOE PAGES

Mkhitaryan, V. V.; Dobrovitski, V. V.

2017-06-01

Here, we present a theoretical analysis of the electron spin echo envelope modulation (ESEEM) spectra of polarons in semiconducting π -conjugated polymers. We show that the contact hyperfine coupling and the dipolar interaction between the polaron and the proton spins give rise to different features in the ESEEM spectra. Our theory enables direct selective probe of different groups of nuclear spins, which affect the polaron spin dynamics. Namely, we demonstrate how the signal from the distant protons (coupled to the polaron spin via dipolar interactions) can be distinguished from the signal coming from the protons residing on the polaron sitemore » (coupled to the polaron spin via contact hyperfine interaction). We propose a method for directly probing the contact hyperfine interaction, that would enable detailed study of the polaron orbital state and its immediate environment. Lastly, we also analyze the decay of the spin echo modulation, and its connection to the polaron transport.« less

First determination of ground state electromagnetic moments of Fe 53

DOE PAGES

Miller, A. J.; Minamisono, K.; Rossi, D. M.; ...

2017-11-16

Here, the hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ= –0.65(1)μ N and Q=+35(15)e 2fm 2, respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental valuesmore » agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full fp shell model space, which support the soft nature of the 56Ni nucleus.« less

Nuclear polarization study: new frontiers for tests of QED in heavy highly charged ions.

PubMed

Volotka, Andrey V; Plunien, Günter

2014-07-11

A systematic investigation of the nuclear polarization effects in one- and few-electron heavy ions is presented. The nuclear polarization corrections in the zeroth and first orders in 1/Z are evaluated to the binding energies, the hyperfine splitting, and the bound-electron g factor. It is shown that the nuclear polarization contributions can be substantially canceled simultaneously with the rigid nuclear corrections. This allows for new prospects for probing the QED effects in a strong electromagnetic field and the determination of fundamental constants.

Nuclear forward scattering for high energy mössbauer transitions.

PubMed

Sergueev, I; Chumakov, A I; Beaume-Dang, T H Deschaux; Rüffer, R; Strohm, C; van Bürck, U

2007-08-31

We have studied nuclear forward scattering of synchrotron radiation for the 67.41 keV resonance of 61Ni using a silicon crystal monochromator with low-index reflections and a multielement detector. This approach can be extended to other high-energy Mössbauer transitions and does not pose any restrictions on the sample environment. Under conditions of large sample thickness and short nuclear lifetime, typical for work with high-energy nuclear resonances, the nuclear decay follows a universal dependence where both thickness effects and hyperfine interactions are taken into account by time scaling.

Two-photon exchange correction to the hyperfine splitting in muonic hydrogen

NASA Astrophysics Data System (ADS)

Tomalak, Oleksandr

2017-12-01

We reevaluate the Zemach, recoil and polarizability corrections to the hyperfine splitting in muonic hydrogen expressing them through the low-energy proton structure constants and obtain the precise values of the Zemach radius and two-photon exchange (TPE) contribution. The uncertainty of TPE correction to S energy levels in muonic hydrogen of 105 ppm exceeds the ppm accuracy level of the forthcoming 1S hyperfine splitting measurements at PSI, J-PARC and RIKEN-RAL.

Theoretical study of the hyperfine-interaction constants and the isotope-shift factors for the 3 s21S0-3 s 3 p 3,1P1o transitions in Al+

NASA Astrophysics Data System (ADS)

Zhang, Tingxian; Xie, Luyou; Li, Jiguang; Lu, Zehuang

2017-07-01

We calculated the magnetic dipole and the electric quadrupole hyperfine interaction constants of 3 s 3 p 3,1P1o states and the isotope shift, including mass and field shift, factors for transitions from these two states to the ground state 3 s 2 1S0 in Al+ ions using the multiconfiguration Dirac-Hartree-Fock method. The effects of the electron correlations and the Breit interaction on these physical quantities were investigated in detail based on the active space approach. It is found that the core-core and the higher order correlations are considerable for evaluating the uncertainties of the atomic parameters concerned. The uncertainties of the hyperfine interaction constants in this work are less than 1.6%. Although the isotope shift factors are highly sensitive to the electron correlations, reasonable uncertainties were obtained by exploring the effects of the electron correlations. Moreover, we found that the relativistic nuclear recoil corrections to the mass shift factors are very small and insensitive to the electron correlations for Al+. These atomic parameters present in this work are valuable for extracting the nuclear electric quadrupole moments and the mean-square charge radii of Al isotopes.

Hyperfine interactions and electric dipole moments in the [16.0]1.5(v = 6), [16.0]3.5(v = 7), and X2Δ(5/2) states of iridium monosilicide, IrSi.

PubMed

Le, Anh; Steimle, Timothy C; Morse, Michael D; Garcia, Maria A; Cheng, Lan; Stanton, John F

2013-12-19

The (6,0)[16.0]1.5-X(2)Δ(5/2) and (7,0)[16.0]3.5-X(2)Δ(5/2) bands of IrSi have been recorded using high-resolution laser-induced fluorescence spectroscopy. The field-free spectra of the (191)IrSi and (193)IrSi isotopologues were modeled to generate a set of fine, magnetic hyperfine, and nuclear quadrupole hyperfine parameters for the X(2)Δ(5/2)(v = 0), [16.0]1.5(v = 6), and [16.0]3.5 (v = 7) states. The observed optical Stark shifts for the (193)IrSi and (191)IrSi isotopologues were analyzed to produce the permanent electric dipole moments, μ(el), of -0.414(6) D and 0.782(6) D for the X(2)Δ(5/2) and [16.0]1.5 (v = 6) states, respectively. Properties of the X(2)Δ(5/2) state computed using relativistic coupled-cluster methods clearly indicate that electron correlation plays an essential role. Specifically, inclusion of correlation changes the sign of the dipole moment and is essential for achieving good accuracy for the nuclear quadrupole coupling parameter eQq0.

Sensitive sub-Doppler nonlinear spectroscopy for hyperfine-structure analysis using simple atomizers

NASA Astrophysics Data System (ADS)

Mickadeit, Fritz K.; Kemp, Helen; Schafer, Julia; Tong, William M.

1998-05-01

Laser wave-mixing spectroscopy is presented as a sub-Doppler method that offers not only high spectral resolution, but also excellent detection sensitivity. It offers spectral resolution suitable for hyperfine structure analysis and isotope ratio measurements. In a non-planar backward- scattering four-wave mixing optical configuration, two of the three input beams counter propagate and the Doppler broadening is minimized, and hence, spectral resolution is enhanced. Since the signal is a coherent beam, optical collection is efficient and signal detection is convenient. This simple multi-photon nonlinear laser method offers un usually sensitive detection limits that are suitable for trace-concentration isotope analysis using a few different types of simple analytical atomizers. Reliable measurement of hyperfine structures allows effective determination of isotope ratios for chemical analysis.

Hyperfine excitation of linear molecules by para- and ortho-H{sub 2}: Application to the HCl–H{sub 2} system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lanza, Mathieu; Lique, François, E-mail: francois.lique@univ-lehavre.fr

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 resultsmore » 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.« less

Fine- and hyperfine structure investigations of the even-parity configuration system of the atomic holmium

NASA Astrophysics Data System (ADS)

Stefanska, D.; Ruczkowski, J.; Elantkowska, M.; Furmann, B.

2018-04-01

In this work new experimental results concerning the hyperfine structure (hfs) for the even-parity level system of the holmium atom (Ho I) were obtained; additionally, hfs data obtained recently as a by-product in investigations of the odd-parity level system were summarized. In the present work the values of the magnetic dipole and the electric quadrupole hfs constants A and B were determined for 24 even-parity levels, for 14 of them for the first time. On the basis of these results, as well as on available literature data, a parametric study of the fine structure and the hyperfine structure for the even-parity configurations of atomic holmium was performed. A multi-configuration fit of 7 configurations was carried out, taking into account second-order of the perturbation theory. For unknown electronic levels predicted values of the level energies and hfs constants are given, which can facilitate further experimental investigations.

Analysis of the transient response of nuclear spins in GaAs with/without nuclear magnetic resonance

NASA Astrophysics Data System (ADS)

Rasly, Mahmoud; Lin, Zhichao; Yamamoto, Masafumi; Uemura, Tetsuya

2016-05-01

As an alternative to studying the steady-state responses of nuclear spins in solid state systems, working within a transient-state framework can reveal interesting phenomena. The response of nuclear spins in GaAs to a changing magnetic field was analyzed based on the time evolution of nuclear spin temperature. Simulation results well reproduced our experimental results for the transient oblique Hanle signals observed in an all-electrical spin injection device. The analysis showed that the so called dynamic nuclear polarization can be treated as a cooling tool for the nuclear spins: It works as a provider to exchange spin angular momentum between polarized electron spins and nuclear spins through the hyperfine interaction, leading to an increase in the nuclear polarization. In addition, a time-delay of the nuclear spin temperature with a fast sweep of the external magnetic field produces a possible transient state for the nuclear spin polarization. On the other hand, the nuclear magnetic resonance acts as a heating tool for a nuclear spin system. This causes the nuclear spin temperature to jump to infinity: i.e., the average nuclear spins along with the nuclear field vanish at resonant fields of 75As, 69Ga and 71Ga, showing an interesting step-dip structure in the oblique Hanle signals. These analyses provide a quantitative understanding of nuclear spin dynamics in semiconductors for application in future computation processing.

Experimental observation and determination of the laser-induced frequency shift of hyperfine levels of ultracold polar molecules

NASA Astrophysics Data System (ADS)

Liu, Wenliang; Wang, Xiaofeng; Wu, Jizhou; Su, Xingliang; Wang, Shen; Sovkov, Vladimir B.; Ma, Jie; Xiao, Liantuan; Jia, Suotang

2017-08-01

We report on the experimental observation and quantitative determination of the laser-induced frequency shift (LIFS) of the ultracold polar molecules formed by photoassociation (PA). The experiments are performed by detecting a series of double PA spectra with a molecular hyperfine structure, which are induced by two PA lasers with a precise and adjustable frequency reference. We find that the LIFS of the molecular hyperfine levels shows a linear dependence on PA laser intensity.

The 68mCu/68Cu isotope as a new probe for hyperfine studies: The nuclear moments

NASA Astrophysics Data System (ADS)

Fenta, A. S.; Pallada, S.; Correia, J. G.; Stachura, M.; Johnston, K.; Gottberg, A.; Mokhles Gerami, A.; Röder, J.; Grawe, H.; Brown, B. A.; Köster, U.; Mendonça, T. M.; Ramos, J. P.; Marsh, B. A.; Day Goodacre, T.; Amaral, V. S.; Pereira, L. M. C.; Borge, M. J. G.; Haas, H.

2016-09-01

Time Differential Perturbed Angular Correlation of γ-rays (TDPAC) experiments were performed for the first time in the decay of 68m Cu (6-, 721 \\text{keV}, 3.75 \\text{min}) produced at the ISOLDE facility at CERN. Due to the short half-life of the source isotope, the measurements were carried out online. The intermediate state (2+, 84.1 \\text{keV}, 7.84 \\text{ns}) offers the unique opportunity to study the electromagnetic fields acting at a copper probe in condensed matter via hyperfine interactions. The present work allowed determination of the nuclear moments for this state. The electric quadrupole moment |Q(2+,84.1 \\text{keV})|=0.110(3) \\text{b} was obtained from an experiment performed in Cu2O and the magnetic dipole moment |μ|=2.857(6) μ_\\text{N} from measurements in cobalt and nickel foils. The results are discussed in the framework of shell model calculations and the additivity rule for nuclear moments with respect to the robustness of the N = 40 sub-shell.

Hyperfine-resolved 3.4-{mu}m spectroscopy of CH{sub 3}I with a widely tunable difference frequency generation source and a cavity-enhanced cell: A case study of a local Coriolis interaction between the v{sub 1}=1 and (v{sub 2},v{sub 6}{sup l})=(1,2{sup 2}) states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Okubo, Sho; Nakayama, Hirotaka; Sasada, Hiroyuki

Saturated absorption spectra of the {nu}{sub 1} fundamental band of CH{sub 3}I are recorded with a cavity-enhanced cell and a tunable difference frequency generation source having an 86-cm{sup -1} range. The recorded spectral lines are 250 kHz wide, and most of them are resolved into the individual hyperfine components. The Coriolis interaction between the v{sub 1}=1 and (v{sub 2},v{sub 6}{sup l})=(1,2{sup 2}) states locally perturbing the hyperfine structures is analyzed to yield the Coriolis and hyperfine coupling constants with uncertainties similar to those in typical microwave spectroscopy. The spectrometer has demonstrated the potential for precisely determining the energy structure inmore » the vibrational excited states.« less

Systematics of nuclear ground state properties in 78-100Sr by laser spectroscopy

NASA Astrophysics Data System (ADS)

Buchinger, F.; Ramsay, E. B.; Arnold, E.; Neu, W.; Neugart, R.; Wendt, K.; Silverans, R. E.; Lievens, P.; Vermeeren, L.; Berdichevsky, D.; Fleming, R.; Sprung, D. W. L.; Ulm, G.

1990-06-01

Hyperfine structures and isotope shifts of strontium isotopes with A=78 to A=98 and A=100 were measured by collinear fast beam laser spectroscopy. Nuclear spins, moments and changes in mean square charge radii are extracted from the data. The spins and moments of most of the odd isotopes are explained in the framework of the single particle model. The changes in mean square charge radii are compared with predictions of the droplet model and of Hartree-Fock-plus-BCS calculations. For the isotopes in the transitional regions below and above the N=50 shell closure, the inclusion of quadrupole zero point motion in the Droplet model describes part of the observed shell effect. An additional change in the surface region of the charge distribution at spherical shape is suggested by the microscopic model. Furthermore, we propose that the isotopes 78Sr and 80Sr may show an unusual shape-sharing structure, with different mean deformations in the ground and 2+1 excited states.

14N Quadrupole Coupling in the Microwave Spectra of N-Vinylformamide

NASA Astrophysics Data System (ADS)

Kannengießer, Raphaela; Stahl, Wolfgang; Nguyen, Ha Vinh Lam; Bailey, William C.

2016-06-01

The microwave spectra of two conformers, trans and cis, of the title compound were recorded using two molecular beam Fourier transform microwave spectrometers operating in the frequency range 2 GHz to 40 GHz, and aimed at analysis of their 14N quadrupole hyperfine structures. Rotational constants, centrifugal distortion constants, and nuclear quadrupole coupling constants (NQCCs) χaa and χbb - χcc, were all determined with very high accuracy. Two fits including 176 and 117 hyperfine transitions were performed for the trans and cis conformers, respectively. Standard deviations of both fits are close to the measurement accuracy of 2 kHz. The NQCCs of the two conformers are almost exactly the same, and are compared with values found for other saturated and unsaturated formamides. Complementary quantum chemical calculations - MP2/6-311++G(d,p) rotational constants, MP2/cc-pVTZ centrifugal distortion constants, and B3PW91/6-311+G(d,p)//MP2/6-311++G(d,p) nuclear quadrupole coupling constants - give spectroscopic parameters in excellent agreement with the experimental parameters. B3PW91/6-311+G(d,p) calculated electric field gradients, in conjunction with eQ/h = 4.599(12) MHz/a.u., yields more reliable NQCCs for formamides possessing conjugated π-electron systems than does the B3PW91/6-311+G(df,pd) model recommended in Ref., whereas this latter performs better for aliphatic formamides. We conclude from this that f-polarization functions on heavy atoms hinder rather than help with modeling of conjugated π-electron systems. W. C. Bailey, Chem. Phys., 2000, 252, 57 W. C. Bailey, Calculation of Nuclear Quadrupole Coupling Constants in Gaseous State Molecules, http://nqcc.wcbailey.net/index.html.

Dynamic nuclear polarization assisted spin diffusion for the solid effect case.

PubMed

Hovav, Yonatan; Feintuch, Akiva; Vega, Shimon

2011-02-21

The dynamic nuclear polarization (DNP) process in solids depends on the magnitudes of hyperfine interactions between unpaired electrons and their neighboring (core) nuclei, and on the dipole-dipole interactions between all nuclei in the sample. The polarization enhancement of the bulk nuclei has been typically described in terms of a hyperfine-assisted polarization of a core nucleus by microwave irradiation followed by a dipolar-assisted spin diffusion process in the core-bulk nuclear system. This work presents a theoretical approach for the study of this combined process using a density matrix formalism. In particular, solid effect DNP on a single electron coupled to a nuclear spin system is considered, taking into account the interactions between the spins as well as the main relaxation mechanisms introduced via the electron, nuclear, and cross-relaxation rates. The basic principles of the DNP-assisted spin diffusion mechanism, polarizing the bulk nuclei, are presented, and it is shown that the polarization of the core nuclei and the spin diffusion process should not be treated separately. To emphasize this observation the coherent mechanism driving the pure spin diffusion process is also discussed. In order to demonstrate the effects of the interactions and relaxation mechanisms on the enhancement of the nuclear polarization, model systems of up to ten spins are considered and polarization buildup curves are simulated. A linear chain of spins consisting of a single electron coupled to a core nucleus, which in turn is dipolar coupled to a chain of bulk nuclei, is considered. The interaction and relaxation parameters of this model system were chosen in a way to enable a critical analysis of the polarization enhancement of all nuclei, and are not far from the values of (13)C nuclei in frozen (glassy) organic solutions containing radicals, typically used in DNP at high fields. Results from the simulations are shown, demonstrating the complex dependences of the DNP-assisted spin diffusion process on variations of the relevant parameters. In particular, the effect of the spin lattice relaxation times on the polarization buildup times and the resulting end polarization are discussed, and the quenching of the polarizations by the hyperfine interaction is demonstrated.

EPR hyperfine structure of the Mo-related defect in CdWO4

NASA Astrophysics Data System (ADS)

Elsts, E.; Rogulis, U.

2005-01-01

The hyperfine structure (hf) of the electron paramagnetic resonance (EPR) spectrum of Mo-related impurity defects in CdWO4 crystals observed previously (U. Rogulis, Radiat. Meas. 29, 287 (1998) [1]) is reconsidered taking into account interactions with two different groups of neighbouring Cd nuclei. The best fit calculated EPR spectrum to the experimental is obtained considering 2 groups of 3 and 2 equivalent Cd nuclei, respectively.

Optical Polarization of Nuclear Spins in Silicon Carbide

NASA Astrophysics Data System (ADS)

Falk, Abram L.; Klimov, Paul V.; Ivády, Viktor; Szász, Krisztián; Christle, David J.; Koehl, William F.; Gali, Ádám; Awschalom, David D.

2015-06-01

We demonstrate optically pumped dynamic nuclear polarization of 29Si nuclear spins that are strongly coupled to paramagnetic color centers in 4 H - and 6 H -SiC. The 9 9 % ±1 % degree of polarization that we observe at room temperature corresponds to an effective nuclear temperature of 5 μ K . By combining ab initio theory with the experimental identification of the color centers' optically excited states, we quantitatively model how the polarization derives from hyperfine-mediated level anticrossings. These results lay a foundation for SiC-based quantum memories, nuclear gyroscopes, and hyperpolarized probes for magnetic resonance imaging.

Infrared laser induced population transfer and parity selection in {sup 14}NH{sub 3}: A proof of principle experiment towards detecting parity violation in chiral molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dietiker, P.; Miloglyadov, E.; Quack, M., E-mail: Martin@Quack.ch

We have set up an experiment for the efficient population transfer by a sequential two photon—absorption and stimulated emission—process in a molecular beam to prepare quantum states of well defined parity and their subsequent sensitive detection. This provides a proof of principle for an experiment which would allow for parity selection and measurement of the time evolution of parity in chiral molecules, resulting in a measurement of the parity violating energy difference Δ{sub pv}E between enantiomers of chiral molecules. Here, we present first results on a simple achiral molecule demonstrating efficient population transfer (about 80% on the average for eachmore » step) and unperturbed persistence of a selected excited parity level over flight times of about 1.3 ms in the beam. In agreement with model calculations with and without including nuclear hyperfine structure, efficient population transfer can be achieved by a rather simple implementation of the rapid adiabatic passage method of Reuss and coworkers and considering also the stimulated Raman adiabatic passage technique of Bergmann and coworkers as an alternative. The preparation step uses two powerful single mode continuous wave optical parametric oscillators of high frequency stability and accuracy. The detection uses a sensitive resonantly enhanced multiphoton ionization method after free flight lengths of up to 0.8 m in the molecular beam. Using this technique, we were able to also resolve the nuclear hyperfine structure in the rovibrational levels of the ν{sub 1} and ν{sub 3} fundamentals as well as the 2ν{sub 4} overtone of {sup 14}NH{sub 3}, for which no previous data with hyperfine resolution were available. We present our new results on the quadrupole coupling constants for the ν{sub 1}, ν{sub 3}, and 2ν{sub 4} levels in the context of previously known data for ν{sub 2} and its overtone, as well as ν{sub 4}, and the ground state. Thus, now, {sup 14}N quadrupole coupling constants for all fundamentals and some overtones of {sup 14}NH{sub 3} are known and can be used for further theoretical analysis.« less

Nuclear forward scattering of synchrotron radiation by 99Ru

DOE PAGES

Bessas, D.; Merkel, D. G.; Chumakov, A. I.; ...

2014-10-03

In this study, we measured nuclear forward scattering spectra utilizing the 99Ru transition, 89.571(3) keV, with a notably mixed E2/M1 multipolarity. The extension of the standard evaluation routines to include mixed multipolarity allows us to extract electric and magnetic hyperfine interactions from 99Ru-containing compounds. This paves the way for several other high-energy Mössbauer transitions, E~90 keV. Lastly, the high energy of such transitions allows for operando nuclear forward scattering studies in real devices.

Optogalvanic spectroscopy of lanthanum hyperfine structure

NASA Astrophysics Data System (ADS)

Nelson, Amanda; Hankes, Jessie; Banner, Patrick; Olmschenk, Steven

2017-04-01

Optogalvanic spectroscopy is a sensitive technique to measure optical transitions of atoms and ions produced in a high voltage discharge. Advantages of this technique include a comparatively simple optical setup and the ability to interrogate excited state transitions. Here, we use optogalavanic spectroscopy in a hollow cathode lamp to measure the hyperfine spectrum of several transitions in lanthanum. Hyperfine coefficients are determined for the corresponding energy levels and compared to available previous measurements. This research is supported by the Army Research Office, Research Corporation for Science Advancement, and Denison University.

Laser-stimulated electric quadrupole transitions in the molecular hydrogen ion H2+

NASA Astrophysics Data System (ADS)

Korobov, V. I.; Danev, P.; Bakalov, D.; Schiller, S.

2018-03-01

Molecular hydrogen ions are of metrological relevance due to the possibility of precise theoretical evaluation of their spectrum and of external-field-induced shifts. We report the results of the calculations of the rate of laser-induced electric quadrupole transitions between a large set of ro-vibrational states of H2+. The hyperfine and Zeeman structure of the E 2 transition spectrum and the effects of the laser polarization are treated in detail. The treatment is generally applicable to molecules in 2Σ states. We also present the nuclear spin-electron spin-coupling constants, computed with a precision ten times higher than previously obtained.

Electron paramagnetic resonance and density-functional theory studies of Cu(II)-bis(oxamato) complexes.

PubMed

Bräuer, Björn; Weigend, Florian; Fittipaldi, Maria; Gatteschi, Dante; Reijerse, Edward J; Guerri, Annalisa; Ciattini, Samuele; Salvan, Georgeta; Rüffer, Tobias

2008-08-04

In this work we present the investigation of the influence of electronic and structural variations induced by varying the N,N'-bridge on the magnetic properties of Cu(II)- bis(oxamato) complexes. For this study the complexes [Cu(opba)] (2-) ( 1, opba = o-phenylene- bis(oxamato)), [Cu(nabo)] (2-) ( 2, nabo = 2,3-naphthalene- bis(oxamato)), [Cu(acbo)] (2-) ( 3, acbo = 2,3-anthrachinone- bis(oxamato)), [Cu(pba)] (2-) ( 4, pba = propylene- bis(oxamato)), [Cu(obbo)] (2-) ( 5, obbo = o-benzyl- bis(oxamato)), and [Cu(npbo)] (2-) ( 6, npbo = 1,8-naphthalene- bis(oxamato)), and the respective structurally isomorphic Ni(II) complexes ( 8- 13) have been prepared as ( (n)Bu 4N) (+) salts. The new complex ( (n)Bu 4N) 2[Cu(R-bnbo)].2H 2O ( 7, R-bnbo = (R)-1,1'-binaphthalene-2,2'- bis(oxamato)) was synthesized and is the first chiral complex in the series of Cu(II)-bis(oxamato) complexes. The molecular structure of 7 has been determined by single crystal X-ray analysis. The Cu(II) ions of the complexes 1- 7 are eta (4)(kappa (2) N, kappa (2) O) coordinated with a more or less distorted square planar geometry for 1- 6 and a distorted tetrahedral geometry for 7. Using pulsed Electron Nuclear Double Resonance on complex 6, detailed information about the relative orientation of the hyperfine ( A) and nuclear quadrupole tensors ( Q) of the coordinating nitrogens with respect to the g tensor were obtained. Electron Paramagnetic Resonance studies in the X, Q, and W-band at variable temperatures were carried out to extract g and A values of N ligands and Cu ion for 1- 7. The hyperfine values were interpreted in terms of spin population on the corresponding atoms. The obtained trends of the spin population for the monomeric building blocks were shown to correlate to the trends obtained in the dependence of the exchange interaction of the corresponding trinuclear complexes on their geometry.

Higher order Stark effect and transition probabilities on hyperfine structure components of hydrogen like atoms

NASA Astrophysics Data System (ADS)

Pal'Chikov, V. G.

2000-08-01

A quantum-electrodynamical (QED) perturbation theory is developed for hydrogen and hydrogen-like atomic systems with interaction between bound electrons and radiative field being treated as the perturbation. The dependence of the perturbed energy of levels on hyperfine structure (hfs) effects and on the higher-order Stark effect is investigated. Numerical results have been obtained for the transition probability between the hfs components of hydrogen-like bismuth.

Laser pumping Cs atom magnetometer of theory research based on gradient tensor measuring

NASA Astrophysics Data System (ADS)

Yang, Zhang; Chong, Kang; Wang, Qingtao; Lei, Cheng; Zheng, Caiping

2011-02-01

At present, due to space exploration, military technology, geological exploration, magnetic navigation, medical diagnosis and biological magnetic fields study of the needs of research and development, the magnetometer is given strong driving force. In this paper, it will discuss the theoretical analysis and system design of laser pumping cesium magnetometer, cesium atomic energy level formed hyperfine structure with the I-J coupling, the hyperfine structure has been further split into Zeeman sublevels for the effects of magnetic field. To use laser pump and RF magnetic field make electrons transition in the hyperfine structure to produce the results of magneto-optical double resonance, and ultimately through the resonant frequency will be able to achieve accurate value of the external magnetic field. On this basis, we further have a discussion about magnetic gradient tensor measuring method. To a large extent, it increases the magnetic field measurement of information.

Fine- and hyperfine structure investigations of even configuration system of atomic terbium

NASA Astrophysics Data System (ADS)

Stefanska, D.; Elantkowska, M.; Ruczkowski, J.; Furmann, B.

2017-03-01

In this work a parametric study of the fine structure (fs) and the hyperfine structure (hfs) for the even-parity configurations of atomic terbium (Tb I) is presented, based in considerable part on the new experimental results. Measurements on 134 spectral lines were performed by laser induced fluorescence (LIF) in a hollow cathode discharge lamp; on this basis, the hyperfine structure constants A and B were determined for 52 even-parity levels belonging to the configurations 4f85d6s2, 4f85d26s or 4f96s6p; in all the cases those levels were involved in the transitions investigated as the lower levels. For 40 levels the hfs was examined for the first time, and for the remaining 12 levels the new measurements supplement our earlier results. As a by-product, also preliminary values of the hfs constants for 84 odd-parity levels were determined (the investigations of the odd-parity levels system in the terbium atom are still in progress). This huge amount of new experimental data, supplemented by our earlier published results, were considered for the fine and hyperfine structure analysis. A multi-configuration fit of 7 configurations was performed, taking into account second-order of perturbation theory, including the effects of closed shell-open shell excitations. Predicted values of the level energies, as well as of magnetic dipole and electric quadrupole hyperfine structure constants A and B, are quoted in cases when no experimental values are available. By combining our experimental data with our own semi-empirical procedure it was possible to identify correctly the lower and upper level of the line 544.1440 nm measured by Childs with the use of the atomic-beam laser-rf double-resonance technique (Childs, J Opt Soc Am B 9;1992:191-6).

Angular distribution and polarization of X-ray radiation in highly charged He-like ions: hyperfine-induced transition

NASA Astrophysics Data System (ADS)

Chen, Zhan-Bin; Dong, Chen-Zhong

2018-06-01

The angular distribution and polarization properties of the X-rays produced by the hyperfine-induced transition are investigated within a fully relativistic distorted-wave approximation. The calculations are performed for the 1 s2 p 3/2 3P2 F i = 3/2 → 1 s 2 1S0 F f = 1/2 component of the Kα 1 decay for highly charged He-like 119Sn48+ and 207Tl79+ ions with nuclear spin I = 1/2 following impact excitations by an un-polarized and a completely longitudinally-polarized electron beam, respectively. The Breit interaction and mutipole mixing between the leading M2 decay and the hyperfine-induced E1 decay corrections to both linear and circular polarizations of the emitted X-ray radiations are evaluated. All these effects are found to be significant and may potentially explain the disagreement between the theories and experiments related to the polarization properties of the X-ray radiation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

van den Berg, R.; Brandino, G. P.; El Araby, O.

In this study, we introduce an integrability-based method enabling the study of semiconductor quantum dot models incorporating both the full hyperfine interaction as well as a mean-field treatment of dipole-dipole interactions in the nuclear spin bath. By performing free induction decay and spin echo simulations we characterize the combined effect of both types of interactions on the decoherence of the electron spin, for external fields ranging from low to high values. We show that for spin echo simulations the hyperfine interaction is the dominant source of decoherence at short times for low fields, and competes with the dipole-dipole interactions atmore » longer times. On the contrary, at high fields the main source of decay is due to the dipole-dipole interactions. In the latter regime an asymmetry in the echo is observed. Furthermore, the non-decaying fraction previously observed for zero field free induction decay simulations in quantum dots with only hyperfine interactions, is destroyed for longer times by the mean-field treatment of the dipolar interactions.« less

Competing interactions in semiconductor quantum dots

DOE PAGES

van den Berg, R.; Brandino, G. P.; El Araby, O.; ...

2014-10-14

In this study, we introduce an integrability-based method enabling the study of semiconductor quantum dot models incorporating both the full hyperfine interaction as well as a mean-field treatment of dipole-dipole interactions in the nuclear spin bath. By performing free induction decay and spin echo simulations we characterize the combined effect of both types of interactions on the decoherence of the electron spin, for external fields ranging from low to high values. We show that for spin echo simulations the hyperfine interaction is the dominant source of decoherence at short times for low fields, and competes with the dipole-dipole interactions atmore » longer times. On the contrary, at high fields the main source of decay is due to the dipole-dipole interactions. In the latter regime an asymmetry in the echo is observed. Furthermore, the non-decaying fraction previously observed for zero field free induction decay simulations in quantum dots with only hyperfine interactions, is destroyed for longer times by the mean-field treatment of the dipolar interactions.« less

First determination of ground state electromagnetic moments of 53Fe

NASA Astrophysics Data System (ADS)

Miller, A. J.; Minamisono, K.; Rossi, D. M.; Beerwerth, R.; Brown, B. A.; Fritzsche, S.; Garand, D.; Klose, A.; Liu, Y.; Maaß, B.; Mantica, P. F.; Müller, P.; Nörtershäuser, W.; Pearson, M. R.; Sumithrarachchi, C.

2017-11-01

The hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum of the 3 d64 s25D4↔3 d64 s 4 p 5F5 transition, measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ =-0.65 (1 ) μN and Q =+35 (15 ) e2fm2 , respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental values agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full f p shell model space, which support the soft nature of the 56Ni nucleus.

Fingerprints of single nuclear spin energy levels using STM - ENDOR

NASA Astrophysics Data System (ADS)

Manassen, Yishay; Averbukh, Michael; Jbara, Moamen; Siebenhofer, Bernhard; Shnirman, Alexander; Horovitz, Baruch

2018-04-01

We performed STM-ENDOR experiments where the intensity of one of the hyperfine components detected in ESR-STM is recorded while an rf power is irradiated into the tunneling junction and its frequency is swept. When the latter frequency is near a nuclear transition a dip in ESR-STM signal is observed. This experiment was performed in three different systems: near surface SiC vacancies where the electron spin is coupled to a next nearest neighbor 29Si nucleus; Cu deposited on Si(111)7x7 surface, where the unpaired electron of the Cu atom is coupled to the Cu nucleus (63Cu, 65Cu) and on Tempo molecules adsorbed on Au(111), where the unpaired electron is coupled to a Nitrogen nucleus (14N). While some of the hyperfine values are unresolved in the ESR-STM data due to linewidth we find that they are accurately determined in the STM-ENDOR data including those from remote nuclei, which are not detected in the ESR-STM spectrum. Furthermore, STM-ENDOR can measure single nuclear Zeeman frequencies, distinguish between isotopes through their different nuclear magnetic moments and detect quadrupole spectra. We also develop and solve a Bloch type equation for the coupled electron-nuclear system that facilitates interpretation of the data. The improved spectral resolution of STM - ENDOR opens many possibilities for nanometric scale chemical analysis.

Fingerprints of single nuclear spin energy levels using STM - ENDOR.

PubMed

Manassen, Yishay; Averbukh, Michael; Jbara, Moamen; Siebenhofer, Bernhard; Shnirman, Alexander; Horovitz, Baruch

2018-04-01

We performed STM-ENDOR experiments where the intensity of one of the hyperfine components detected in ESR-STM is recorded while an rf power is irradiated into the tunneling junction and its frequency is swept. When the latter frequency is near a nuclear transition a dip in ESR-STM signal is observed. This experiment was performed in three different systems: near surface SiC vacancies where the electron spin is coupled to a next nearest neighbor 29 Si nucleus; Cu deposited on Si(111)7x7 surface, where the unpaired electron of the Cu atom is coupled to the Cu nucleus ( 63 Cu, 65 Cu) and on Tempo molecules adsorbed on Au(111), where the unpaired electron is coupled to a Nitrogen nucleus ( 14 N). While some of the hyperfine values are unresolved in the ESR-STM data due to linewidth we find that they are accurately determined in the STM-ENDOR data including those from remote nuclei, which are not detected in the ESR-STM spectrum. Furthermore, STM-ENDOR can measure single nuclear Zeeman frequencies, distinguish between isotopes through their different nuclear magnetic moments and detect quadrupole spectra. We also develop and solve a Bloch type equation for the coupled electron-nuclear system that facilitates interpretation of the data. The improved spectral resolution of STM - ENDOR opens many possibilities for nanometric scale chemical analysis. Copyright © 2018 Elsevier Inc. All rights reserved.

Hyperfine coupling of the iodine {\\boldsymbol{D}}{0}_{{\\boldsymbol{u}}}^{+} and β1 g ion-pair states

NASA Astrophysics Data System (ADS)

Baturo, V. V.; Cherepanov, I. N.; Lukashov, S. S.; Petrov, A. N.; Poretsky, S. A.; Pravilov, A. M.

2018-05-01

Detailed studies of I2(β1 g , v β = 13, J β ∼ D{0}u+, v D = 12, J D and D, 48, J D ∼ β, 47, J β ) rovibronic state coupling have been carried out using two-step two-color, hν 1 + hν 2 and hν 1 + 2hν 2, optical–optical double resonance excitation schemes, respectively. The hyperfine interaction satisfying the | {{Δ }}J| = 0, 1 selection rules (magnetic-dipole interaction) has been observed. No electric-quadrupole hyperfine coupling (| {{Δ }}J| = 2) has been found. The dependences of ratios of luminescence intensities from the rovibronic states populated due to the hyperfine coupling to those from optically populated ones on energy gaps between these states have been experimentally determined. The matrix elements as well as the hyperfine structure constant have been obtained using these dependences. It is shown that they increase slightly with the vibrational quantum number of the states.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Orozco, Luis A

This is a report of the construction of a Francium Trapping Facility (FTF) at the Isotope Separator and Accelerator (ISAC) of TRIUMF in Vancouver, Canada, where the Francium Parity Non Conservation (FrPNC) international collaboration has its home. This facility will be used to study fundamental symmetries with high-resolution atomic spectroscopy. The primary scientific objective of the program is a measurement of the anapole moment of francium in a chain of isotopes by observing the parity violation induced by the weak interaction. The anapole moment of francium and associated signal are expected to be ten times larger than in cesium, themore » only element in which an anapole moment has been observed. The measurement will provide crucial information for better understanding weak hadronic interactions in the context of Quantum Chromodynamics (QCD). The methodology combines nuclear and particle physics techniques for the production of francium with precision measurements based on laser cooling and trapping and microwave spectroscopy. The program builds on an initial series of atomic spectroscopy measurements of the nuclear structure of francium, based on isotope shifts and hyperfine anomalies, before conducting the anapole moment measurements, these measurements performed during commissioning runs help understand the atomic and nuclear structure of Fr.« less

Analysis of the transient response of nuclear spins in GaAs with/without nuclear magnetic resonance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rasly, Mahmoud; Lin, Zhichao; Yamamoto, Masafumi

As an alternative to studying the steady-state responses of nuclear spins in solid state systems, working within a transient-state framework can reveal interesting phenomena. The response of nuclear spins in GaAs to a changing magnetic field was analyzed based on the time evolution of nuclear spin temperature. Simulation results well reproduced our experimental results for the transient oblique Hanle signals observed in an all-electrical spin injection device. The analysis showed that the so called dynamic nuclear polarization can be treated as a cooling tool for the nuclear spins: It works as a provider to exchange spin angular momentum between polarizedmore » electron spins and nuclear spins through the hyperfine interaction, leading to an increase in the nuclear polarization. In addition, a time-delay of the nuclear spin temperature with a fast sweep of the external magnetic field produces a possible transient state for the nuclear spin polarization. On the other hand, the nuclear magnetic resonance acts as a heating tool for a nuclear spin system. This causes the nuclear spin temperature to jump to infinity: i.e., the average nuclear spins along with the nuclear field vanish at resonant fields of {sup 75}As, {sup 69}Ga and {sup 71}Ga, showing an interesting step-dip structure in the oblique Hanle signals. These analyses provide a quantitative understanding of nuclear spin dynamics in semiconductors for application in future computation processing.« less

Magnetic properties and hyperfine interactions in Cr{sub 8}, Cr{sub 7}Cd, and Cr{sub 7}Ni molecular rings from {sup 19}F-NMR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bordonali, L.; Borsa, F.; Consorzio INSTM, Via Giusti 9, I-50121 Firenze

2014-04-14

A detailed experimental investigation of the {sup 19}F nuclear magnetic resonance is made on single crystals of the homometallic Cr{sub 8} antiferromagnetic molecular ring and heterometallic Cr{sub 7}Cd and Cr{sub 7}Ni rings in the low temperature ground state. Since the F{sup −} ion is located midway between neighboring magnetic metal ions in the ring, the {sup 19}F-NMR spectra yield information about the local electronic spin density and {sup 19}F hyperfine interactions. In Cr{sub 8}, where the ground state is a singlet with total spin S{sub T} = 0, the {sup 19}F-NMR spectra at 1.7 K and low external magnetic fieldmore » display a single narrow line, while when the magnetic field is increased towards the first level crossing field, satellite lines appear in the {sup 19}F-NMR spectrum, indicating a progressive increase in the Boltzmann population of the first excited state S{sub T} = 1. In the heterometallic rings, Cr{sub 7}Cd and Cr{sub 7}Ni, whose ground state is magnetic with S{sub T} = 3/2 and S{sub T} = 1/2, respectively, the {sup 19}F-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 {sup 19}F-NMR spectra in single crystals we estimated the transferred hyperfine constants for both the F{sup −}-Ni{sup 2+} and the F{sup −}-Cd{sup 2+} bonds. The values of the hyperfine constants compare well to the ones known for F{sup −}-Ni{sup 2+} in KNiF{sub 3} and NiF{sub 2} and for F{sup −}-Cr{sup 3+} in K{sub 2}NaCrF{sub 6}. The results are discussed in terms of hybridization of the 2s, 2p orbitals of the F{sup −} ion and the d orbitals of the magnetic ion. Finally, we discuss the implications of our results for the electron-spin decoherence.« less

Pulsed electron nuclear double resonance studies of the photoexcited triplet state of pentacene in p-terphenyl crystals at room temperature.

PubMed

Yago, Tomoaki; Link, Gerhard; Kothe, Gerd; Lin, Tien-Sung

2007-09-21

Pulsed electron nuclear double resonance (ENDOR) using a modified Davies-type [Phys. Lett. 47A, 1 (1974)] sequence is employed to study the hyperfine (HF) structure of the photoexcited triplet state of pentacene dispersed in protonated and deuterated p-terphenyl single crystals. The strong electron spin polarization and long phase memory time of triplet pentacene enable us to perform the ENDOR measurements on the S=1 spin system at room temperature. Proton HF tensor elements and spin density values of triplet pentacene are extracted from a detailed angular-dependent study in which the orientation of the magnetic field is varied systematically in two different pentacene planes. Analysis reveals that the pentacene molecule is no longer planar in the p-terphenyl host lattice. The distortion is more pronounced in the deuterated crystal where the unit cell dimensions are slightly smaller than those of the protonated crystal.

Fourier transform microwave spectroscopy of the SiCl+ ion

NASA Astrophysics Data System (ADS)

Tanaka, Keiichi; Harada, Kensuke; Cabezas, Carlos; Endo, Yasuki

2018-03-01

Fourier transform microwave spectra for the J = 1 ← 0 and 2 ← 1 rotational transitions of the SiCl+ ion were observed for two isotopologues (35 Cl and 37 Cl) in the ground and the first excited vibrational states of the ground 1Σ+ electronic state. Thanks to the high resolution of the FTMW spectrometer, hyperfine structures due to the quadrupole moment of the chlorine nucleus and the nuclear spin-rotation interaction were fully resolved. The observed FTMW spectra were combined with previously reported MMW and diode laser spectra in an analysis to determine the mass-independent Dunham coefficients Uk,l as well as a mass scaling parameter Δ01Cl = - 0.856 (30) . The equilibrium bond length of SiCl+ determined is re = 1.9439729 (10) Å and the nuclear quadrupole coupling constant of Si35 Cl+ is eQqe = - 11.8788 (23) MHz.

The NaK 1 1,3delta states: theoretical and experimental studies of fine and hyperfine structure of rovibrational levels near the dissociation limit.

PubMed

Wilkins, A D; Morgus, L; Hernandez-Guzman, J; Huennekens, J; Hickman, A P

2005-09-22

Earlier high-resolution spectroscopic studies of the fine and hyperfine structure of rovibrational levels of the 1 3delta state of NaK have been extended to include high lying rovibrational levels with v < or = 59, of which the highest levels lie within approximately 4 cm(-1) of the dissociation limit. A potential curve is determined using the inverted perturbation approximation method that reproduces these levels to an accuracy of approximately 0.026 cm(-1). For the largest values of v, the outer turning points occur near R approximately 12.7 angstroms, which is sufficiently large to permit the estimation of the C6 coefficient for this state. The fine and hyperfine structure of the 1 3delta rovibrational levels has been fit using the matrix diagonalization method that has been applied to other states of NaK, leading to values of the spin-orbit coupling constant A(v) and the Fermi contact constant b(F). New values determined for v < or = 33 are consistent with values determined by a simpler method and reported earlier. The measured fine and hyperfine structure for v in the range 44 < or = v < or = 49 exhibits anomalous behavior whose origin is believed to be the mixing between the 1 3delta and 1 1delta states. The matrix diagonalization method has been extended to treat this interaction, and the results provide an accurate representation of the complicated patterns that arise. The analysis leads to accurate values for A(v) and b(F) for all values of v < or = 49. For higher v (50 < or = v < or = 59), several rovibrational levels have been assigned, but the pattern of fine and hyperfine structure is difficult to interpret. Some of the observed features may arise from effects not included in the current model.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gómez, A. M., E-mail: amgomezl-1@uqvirtual.edu.co; Torres, D. A., E-mail: datorresg@unal.edu.co

The experimental study of nuclear magnetic moments, using the Transient Field technique, makes use of spin-orbit hyperfine interactions to generate strong magnetic fields, above the kilo-Tesla regime, capable to create a precession of the nuclear spin. A theoretical description of such magnetic fields is still under theoretical research, and the use of parametrizations is still a common way to address the lack of theoretical information. In this contribution, a review of the main parametrizations utilized in the measurements of Nuclear Magnetic Moments will be presented, the challenges to create a theoretical description from first principles will be discussed.

Cobalt spin states and hyperfine interactions in LaCoO3 investigated by LDA+U calculations

NASA Astrophysics Data System (ADS)

Hsu, Han; Blaha, Peter; Wentzcovitch, Renata M.; Leighton, C.

2010-09-01

With a series of local-density approximation plus Hubbard U calculations, we have demonstrated that for lanthanum cobaltite (LaCoO3) , the electric field gradient at the cobalt nucleus can be used as a fingerprint to identify the spin state of the cobalt ion. Therefore, in principle, the spin state of the cobalt ion can be unambiguously determined from nuclear magnetic resonance spectra. Our calculations also suggest that a crossover from the low-spin to intermediate-spin state in the temperature range of 0-90 K is unlikely, based on the half-metallic band structure associated with isolated IS Co ions, which is incompatible with the measured conductivity.

Stabilization of the electron-nuclear spin orientation in quantum dots by the nuclear quadrupole interaction.

PubMed

Dzhioev, R I; Korenev, V L

2007-07-20

The nuclear quadrupole interaction eliminates the restrictions imposed by hyperfine interaction on the spin coherence of an electron and nuclei in a quantum dot. The strain-induced nuclear quadrupole interaction suppresses the nuclear spin flip and makes possible the zero-field dynamic nuclear polarization in self-organized InP/InGaP quantum dots. The direction of the effective nuclear magnetic field is fixed in space, thus quenching the magnetic depolarization of the electron spin in the quantum dot. The quadrupole interaction suppresses the zero-field electron spin decoherence also for the case of nonpolarized nuclei. These results provide a new vision of the role of the nuclear quadrupole interaction in nanostructures: it elongates the spin memory of the electron-nuclear system.

Stabilization of the Electron-Nuclear Spin Orientation in Quantum Dots by the Nuclear Quadrupole Interaction

NASA Astrophysics Data System (ADS)

Dzhioev, R. I.; Korenev, V. L.

2007-07-01

The nuclear quadrupole interaction eliminates the restrictions imposed by hyperfine interaction on the spin coherence of an electron and nuclei in a quantum dot. The strain-induced nuclear quadrupole interaction suppresses the nuclear spin flip and makes possible the zero-field dynamic nuclear polarization in self-organized InP/InGaP quantum dots. The direction of the effective nuclear magnetic field is fixed in space, thus quenching the magnetic depolarization of the electron spin in the quantum dot. The quadrupole interaction suppresses the zero-field electron spin decoherence also for the case of nonpolarized nuclei. These results provide a new vision of the role of the nuclear quadrupole interaction in nanostructures: it elongates the spin memory of the electron-nuclear system.

POLARIZED SCATTERING OF LIGHT FOR ARBITRARY MAGNETIC FIELDS WITH LEVEL-CROSSINGS FROM THE COMBINATION OF HYPERFINE AND FINE STRUCTURE SPLITTINGS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sowmya, K.; Nagendra, K. N.; Sampoorna, M.

2015-12-01

Interference between magnetic substates of the hyperfine structure states belonging to different fine structure states of the same term influences the polarization for some of the diagnostically important lines of the Sun's spectrum, like the sodium and lithium doublets. The polarization signatures of this combined interference contain information on the properties of the solar magnetic fields. Motivated by this, in the present paper, we study the problem of polarized scattering on a two-term atom with hyperfine structure by accounting for the partial redistribution in the photon frequencies arising due to the Doppler motions of the atoms. We consider the scatteringmore » atoms to be under the influence of a magnetic field of arbitrary strength and develop a formalism based on the Kramers–Heisenberg approach to calculate the scattering cross section for this process. We explore the rich polarization effects that arise from various level-crossings in the Paschen–Back regime in a single scattering case using the lithium atomic system as a concrete example that is relevant to the Sun.« less

Pulsed-High Field/High-Frequency EPR Spectroscopy

NASA Astrophysics Data System (ADS)

Fuhs, Michael; Moebius, Klaus

Pulsed high-field/high-frequency electron paramagnetic resonance (EPR) spectroscopy is used to disentangle many kinds of different effects often obscured in continuous wave (cw) EPR spectra at lower magnetic fields/microwave frequencies. While the high magnetic field increases the resolution of G tensors and of nuclear Larmor frequencies, the high frequencies allow for higher time resolution for molecular dynamics as well as for transient paramagnetic intermediates studied with time-resolved EPR. Pulsed EPR methods are used for example for relaxation-time studies, and pulsed Electron Nuclear DOuble Resonance (ENDOR) is used to resolve unresolved hyperfine structure hidden in inhomogeneous linewidths. In the present article we introduce the basic concepts and selected applications to structure and mobility studies on electron transfer systems, reaction centers of photosynthesis as well as biomimetic models. The article concludes with an introduction to stochastic EPR which makes use of an other concept for investigating resonance systems in order to increase the excitation bandwidth of pulsed EPR. The limited excitation bandwidth of pulses at high frequency is one of the main limitations which, so far, made Fourier transform methods hardly feasible.

Non-flipping 13C spins near an NV center in diamond: hyperfine and spatial characteristics by density functional theory simulation of the C510[NV]H252 cluster

NASA Astrophysics Data System (ADS)

Nizovtsev, A. P.; Kilin, S. Ya; Pushkarchuk, A. L.; Pushkarchuk, V. A.; Kuten, S. A.; Zhikol, O. A.; Schmitt, S.; Unden, T.; Jelezko, F.

2018-02-01

Single NV centers in diamond coupled by hyperfine interaction (hfi) to neighboring 13C nuclear spins are now widely used in emerging quantum technologies as elements of quantum memory adjusted to a nitrogen-vacancy (NV) center electron spin qubit. For nuclear spins with low flip-flop rate, single shot readout was demonstrated under ambient conditions. Here we report on a systematic search for such stable NV-13C systems using density functional theory to simulate the hfi and spatial characteristics of all possible NV-13C complexes in the H-terminated cluster C510[NV]-H252 hosting the NV center. Along with the expected stable ‘NV-axial-13C’ systems wherein the 13C nuclear spin is located on the NV axis, we found for the first time new families of positions for the 13C nuclear spin exhibiting negligible hfi-induced flipping rates due to near-symmetric local spin density distribution. Spatially, these positions are located in the diamond bilayer passing through the vacancy of the NV center and being perpendicular to the NV axis. Analysis of available publications showed that, apparently, some of the predicted non-axial near-stable NV-13C systems have already been observed experimentally. A special experiment performed on one of these systems confirmed the prediction made.

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.

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.

Suppression of Zeeman gradients by nuclear polarization in double quantum dots.

PubMed

Frolov, S M; Danon, J; Nadj-Perge, S; Zuo, K; van Tilburg, J W W; Pribiag, V S; van den Berg, J W G; Bakkers, E P A M; Kouwenhoven, L P

2012-12-07

We use electric dipole spin resonance to measure dynamic nuclear polarization in InAs nanowire quantum dots. The resonance shifts in frequency when the system transitions between metastable high and low current states, indicating the presence of nuclear polarization. We propose that the low and the high current states correspond to different total Zeeman energy gradients between the two quantum dots. In the low current state, dynamic nuclear polarization efficiently compensates the Zeeman gradient due to the g-factor mismatch, resulting in a suppressed total Zeeman gradient. We present a theoretical model of electron-nuclear feedback that demonstrates a fixed point in nuclear polarization for nearly equal Zeeman splittings in the two dots and predicts a narrowed hyperfine gradient distribution.

Chiral effective-field theory of the nucleon spin structure

NASA Astrophysics Data System (ADS)

Pascalutsa, Vladimir

2017-01-01

I will review the recent chiral EFT calculations of the nucleon (spin) structure functions at low Q2, confronted with the Jefferson Lab measurements. The moments of the structure functions correspond with various polarizabilities, and I will explain why one of them - δLT - is especially interesting. I will also discuss how the spin structure functions at low Q enter in the atomic calculations of the hyperfine splittings and how they are impacting the ongoing experimental program at PSI (Switzerland) to measure the ground-state hyperfine splitting of muonic hydrogen. Partially supported by the Deutsche Forschungsgemeinschaft (DFG) through the Collaborative Research Center SFB 1044 [The Low-Energy Frontier of the Standard Model].

Nuclear magnetic shielding in boronlike ions

NASA Astrophysics Data System (ADS)

Volchkova, A. M.; Varentsova, A. S.; Zubova, N. A.; Agababaev, V. A.; Glazov, D. A.; Volotka, A. V.; Shabaev, V. M.; Plunien, G.

2017-10-01

The relativistic treatment of the nuclear magnetic shielding effect in boronlike ions is presented. The leading-order contribution of the magnetic-dipole hyperfine interaction is calculated. Along with the standard second-order perturbation theory expression, the solutions of the Dirac equation in the presence of magnetic field are employed. All methods are found to be in agreement with each other and with the previous calculations for hydrogenlike and lithiumlike ions. The effective screening potential is used to account approximately for the interelectronic interaction.

Pulsed EPR investigations of systems modeling molybdenum enzymes: hyperfine and quadrupole parameters of oxo-17O in [Mo 17O(SPh)4]-.

PubMed

Astashkin, Andrei V; Neese, Frank; Raitsimring, Arnold M; Cooney, J Jon A; Bultman, Eric; Enemark, John H

2005-11-30

Ka band ESEEM spectroscopy was used to determine the hyperfine (hfi) and nuclear quadrupole (nqi) interaction parameters for the oxo-17O ligand in [Mo 17O(SPh)4]-, a spectroscopic model of the oxo-Mo(V) centers of enzymes. The isotropic hfi constant of 6.5 MHz found for the oxo-17O is much smaller than the values of approximately 20-40 MHz typical for the 17O nucleus of an equatorial OH(2) ligand in molybdenum enzymes. The 17O nqi parameter (e2qQ/h = 1.45 MHz, eta approximately = 0) is the first to be obtained for an oxo group in a metal complex. The parameters of the oxo-17O ligand, as well as other magnetic resonance parameters of [Mo 17O(SPh)4]- predicted by quasi-relativistic DFT calculations, were in good agreement with those obtained in experiment. From the electronic structure of the complex revealed by DFT, it follows that the SOMO is almost entirely molybdenum d(xy) and sulfur p, while the spin density on the oxo-17O is negative, determined by spin polarization mechanisms. The results of this work will enable direct experimental identification of the oxo ligand in a variety of chemical and biological systems.

QCCM - Center for NMR Quantum Information Processing

DTIC Science & Technology

2011-02-16

2008, 77, 010802, 1 – 6. 8. Universal control of nuclear spins via anisotropic hyperfine interactions J. S. Hodges, J. C. Yang, C. Ramanthan and D. G...sample environmental noise over a broad frequency range 0.2-20MHz, and we observe a 1/fα-type spectrum which we independently confirm with a Rabi

Search for variation of fundamental constants and violations of fundamental symmetries using isotope comparisons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berengut, J. C.; Flambaum, V. V.; Kava, E. M.

2011-10-15

Atomic microwave clocks based on hyperfine transitions, such as the caesium standard, tick with a frequency that is proportional to the magnetic moment of the nucleus. This magnetic moment varies strongly between isotopes of the same atom, while all atomic electron parameters remain the same. Therefore the comparison of two microwave clocks based on different isotopes of the same atom can be used to constrain variation of fundamental constants. In this paper, we calculate the neutron and proton contributions to the nuclear magnetic moments, as well as their sensitivity to any potential quark-mass variation, in a number of isotopes ofmore » experimental interest including {sup 201,199}Hg and {sup 87,85}Rb, where experiments are underway. We also include a brief treatment of the dependence of the hyperfine transitions to variation in nuclear radius, which in turn is proportional to any change in quark mass. Our calculations of expectation values of proton and neutron spin in nuclei are also needed to interpret measurements of violations of fundamental symmetries.« less

Molecular beam electric resonance study of KCN, K 13CN and KC 15N

NASA Astrophysics Data System (ADS)

van Vaals, J. J.; Leo Meerts, W.; Dymanus, A.

1984-08-01

The microwave spectra of the isotopic species K 13CN and KC 15N have been investigated by molecular beam electric resonance spectroscopy, using the seeded beam technique. For both isotopic species about 20 rotational transitions originating in the ground vibrational state were observed in the frequency range 9-38 GHz. The observed transitions were fitted to an asymmetric rotor model to determine the three rotational, as well as the five quartic and three sextic centrifugal distortion constants. The hyperfine spectrum of KCN has been unravelled with the help of microwave-microwave double-resonance techniques. One hundred and forty hyperfine transitions in 11 rotational transitions have been assigned. The hyperfine structures of K 13CN and KC 15N were also studied. For all three isotopic species the quadrupole coupling constants and some spin-rotation coupling constants could be deduced. The rotational constants of the 13C and 15N isotopically substituted species of potassium cyanide, combined with those of the normal isotopic species (determined more accurately in this work), allowed an accurate and unambiguous evaluation of the structure, which was confirmed to be T shaped. Both the effective structure of the ground vibrational state and the substitution structure were evaluated. The results for the effective structural parameters are r CN = 1.169(3) Å, r KC = 2.716(9) Å, and r KN = 2.549(9) Å. The values obtained for the principal hyperfine coupling constant eQqz(N), the angle between the CN axis and zN, and the bond length rCN indicate that in gaseous potassium cyanide the CN group can be considered as an almost unperturbed CN - ion.

Energy, fine structure, hyperfine structure, and radiative transition rates of the high-lying multi-excited states for B-like neon

NASA Astrophysics Data System (ADS)

Zhang, Chun Mei; Chen, Chao; Sun, Yan; Gou, Bing Cong; Shao, Bin

2015-04-01

The Rayleigh-Ritz variational method with multiconfiguration interaction wave functions is used to obtain the energies of high-lying multi-excited quartet states 1 s 22 s2 pnl and 1 s 22 p 2 nl 4Pe,o ( n ≥ 2) in B-like neon, including the mass polarization and relativistic corrections. The fine structure and hyperfine structure of the excited quartet states for this system are investigated. Configuration structures of the high-lying multi-excited series are further identified by relativistic corrections and fine structure splittings. The transition rates and wavelengths are also calculated. Calculated wavelengths include the quantum electrodynamic effects. The results are compared with other theoretical and experimental data in the literature.

ENDOR with band-selective shaped inversion pulses

NASA Astrophysics Data System (ADS)

Tait, Claudia E.; Stoll, Stefan

2017-04-01

Electron Nuclear DOuble Resonance (ENDOR) is based on the measurement of nuclear transition frequencies through detection of changes in the polarization of electron transitions. In Davies ENDOR, the initial polarization is generated by a selective microwave inversion pulse. The rectangular inversion pulses typically used are characterized by a relatively low selectivity, with full inversion achieved only for a limited number of spin packets with small resonance offsets. With the introduction of pulse shaping to EPR, the rectangular inversion pulses can be replaced with shaped pulses with increased selectivity. Band-selective inversion pulses are characterized by almost rectangular inversion profiles, leading to full inversion for spin packets with resonance offsets within the pulse excitation bandwidth and leaving spin packets outside the excitation bandwidth largely unaffected. Here, we explore the consequences of using different band-selective amplitude-modulated pulses designed for NMR as the inversion pulse in ENDOR. We find an increased sensitivity for small hyperfine couplings compared to rectangular pulses of the same bandwidth. In echo-detected Davies-type ENDOR, finite Fourier series inversion pulses combine the advantages of increased absolute ENDOR sensitivity of short rectangular inversion pulses and increased sensitivity for small hyperfine couplings of long rectangular inversion pulses. The use of pulses with an almost rectangular frequency-domain profile also allows for increased control of the hyperfine contrast selectivity. At X-band, acquisition of echo transients as a function of radiofrequency and appropriate selection of integration windows during data processing allows efficient separation of contributions from weakly and strongly coupled nuclei in overlapping ENDOR spectra within a single experiment.

Angular Distribution of Hyperfine Magnetic Field in Fe3O4 and Fe66Ni34 from Mössbauer Polarimetry

NASA Astrophysics Data System (ADS)

Szymański, K.; Satuła, D.; Dobrzyński, L.

2004-12-01

Experimental determination of some angular averages of hyperfine field is demonstrated. The averages relates to magnetic structure. Exemplary results of the measurements for Fe3O4 and Fe66Ni34 show that it is possible to obtain valuable information about the field magnitudes and orientations even when distributions of fields are present in the system under study.

Hyperfine Sublevel Correlation (HYSCORE) Spectra for Paramagnetic Centers with Nuclear Spin I = 1 Having Isotropic Hyperfine Interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maryasov, Alexander G.; Bowman, Michael K.

2004-07-08

It is shown that HYSCORE spectra of paramagnetic centers having nuclei of spin I=1 with isotropic hfi and arbitrary NQI consist of ridges having zero width. A parametric presentation of these ridges is found which shows the range of possible frequencies in the HYSCORE spectrum and aids in spectral assignments and rapid estimation of spin Hamiltonian parameters. An alternative approach for the spectral density calculation is presented that is based on spectral decomposition of the Hamiltonian. Only the eigenvalues of the Hamiltonian are needed in this approach. An atlas of HYSCORE spectra is given in the Supporting Information. This approachmore » is applied to the estimation of the spin Hamiltonian parameters of the oxovanadium-EDTA complex.« less

Electron spin resonance investigations of /sup 11/B/sup 12/C, /sup 11/B/sup 13/C, and /sup 10/B/sup 12/C in neon, argon, and krypton matrices at 4 K: Comparison with theoretical results

DOE Office of Scientific and Technical Information (OSTI.GOV)

Knight L.B. Jr.; Cobranchi, S.T.; Petty, J.T.

1989-01-15

The first spectroscopic study of the diatomic radical BC is reported which confirms previous theoretical predictions of a /sup 4/summation/sup -/ electronic ground state. The nuclear hyperfine interactions (A tensors) obtained for /sup 11/B, /sup 10/B, and /sup 13/C from the electron spin resonance (ESR) measurements are compared with extensive ab initio CI calculations. The BC molecule is one of the first examples of a small high spin radical for such an in-depth experimental--theoretical comparison. The electronic structure of BC obtained from an analysis of the nuclear hyperfine interaction (hfi) is compared to that obtained from a Mulliken-type population analysismore » conducted on a CI wave function which yields A/sub iso/ and A/sub dip/ results in good agreement with the observed values. The BC radical was generated by the laser vaporization of a boron--carbon mixture and trapped in neon, argon, and krypton matrices at 4 K for a complete ESR characterization. The magnetic parameters (MHz) obtained for /sup 11/B/sup 13/C in solid neon are: g/sub parallel/ = 2.0015(3); g/sub perpendicular/ = 2.0020(3); D(zfs) = 1701(2); /sup 11/B: chemically bondA/sub parallel/chemically bond = 100(1); chemically bondA/sub perpendicular/chemically bond = 79(1); /sup 13/C: chemically bondA/sub parallel/chemically bond = 5(2) and chemically bondA/sub perpendicular/chemically bond = 15(1). Based on comparison with the theoretical results, the most likely choice of signs is that all A values are positive.« less

Hyperfine Structure and Abundances of Heavy Elements in 68 Tauri (HD 27962)

NASA Astrophysics Data System (ADS)

Martinet, S.; Monier, R.

2017-12-01

HD 27962, also known as 68 Tauri, is a Chemically Peculiar Am star member of the Hyades Open Cluster in the local arm of the Galaxy. We have modeled the high resolution SOPHIE (R=75000) spectrum of 68 Tauri using updated model atmosphere and spectrum synthesis to derive chemical abundances in its atmosphere. In particular, we have studied the effect of the inclusion of Hyperfine Structure of various Baryum isotopes on the determination of the Baryum abundance in 68 Tauri. We have also derived new abundances using updated accurate atomic parameters retrieved from the NIST database.

Semiclassical description of hyperfine interaction in calculating chemically induced dynamic nuclear polarization in weak magnetic fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Purtov, P.A.; Salikhov, K.M.

1987-09-01

Semiclassical HFI description is applicable to calculating the integral CIDNP effect in weak fields. The HFI has been calculated for radicals with sufficiently numerous magnetically equivalent nuclei (n greater than or equal to 5) in satisfactory agreement with CIDNP calculations based on quantum-mechanical description of radical-pair spin dynamics.

Atomic dark matter with hyperfine interactions

NASA Astrophysics Data System (ADS)

Boddy, Kimberly K.; Kaplinghat, Manoj; Kwa, Anna; Peter, Annika H. G.

2017-11-01

We consider dark matter as an analog of hydrogen in a secluded sector and study its astrophysical implications. The self interactions between dark matter particles include elastic scatterings as well as inelastic processes from hyperfine transitions. We show that for a dark hydrogen mass in the 10-100 GeV range and a dark fine-structure constant larger than 0.01, the self-interaction cross section has the right magnitude and velocity dependence to explain the low dark matter density cores seen in small galaxies while being consistent with all constraints from observations of galaxy clusters. Excitations to the hyperfine state and subsequent decays, however, may cause significant cooling losses and affect the evolution of low-mass halos. We also find minimum halo masses in the range of 103.5-107 M⊙, which are significantly larger than the typical predictions for weakly interacting dark matter models. This pattern of observables in structure formation is unique to this model, making it possible to determine the viability of hidden-sector hydrogen as a dark matter candidate.

Spin polarization of {sup 87}Rb atoms with ultranarrow linewidth diode laser: Numerical simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Z. G.; Interdisciplinary Center of Quantum Information, National University of Defense Technology, Changsha, 410073; College of Science, National University of Defense Technology, Changsha, 410073

2016-08-15

In order to polarize {sup 87}Rb vapor effectively with ultranarrow linewidth diode laser, we studied the polarization as a function of some parameters including buffer gas pressure and laser power. Moreover, we also discussed the methods which split or modulate the diode laser frequency so as to pump the two ground hyperfine levels efficiently. We obtained some useful results through numerical simulation. If the buffer gas pressure is so high that the hyperfine structure is unresolved, the polarization is insensitive to laser frequency at peak absorption point so frequency splitting and frequency modulation methods do not show improvement. At lowmore » pressure and laser power large enough, where the hyperfine structure is clearly resolved, frequency splitting and frequency modulation methods can increase polarization effectively. For laser diodes, frequency modulation is easily realized with current modulation, so this method is attractive since it does not add any other components in the pumping laser system.« less

Subpicosecond X rotations of atomic clock states

NASA Astrophysics Data System (ADS)

Song, Yunheung; Lee, Han-gyeol; Kim, Hyosub; Jo, Hanlae; Ahn, Jaewook

2018-05-01

We demonstrate subpicosecond-timescale population transfer between the pair of hyperfine ground states of atomic rubidium using a single laser-pulse. Our scheme utilizes the geometric and dynamic phases induced during Rabi oscillation through the fine-structure excited state to construct an X rotation gate for the hyperfine-state qubit system. The experiment performed with a femtosecond laser and cold rubidium atoms, in a magnetooptical trap, shows over 98% maximal population transfer between the clock states.

Electronuclear paths in the nuclear conversion of molecular hydrogen in silicon

NASA Astrophysics Data System (ADS)

Ilisca, Ernest; Ghiglieno, Filippo

2017-01-01

The ortho-para conversion of hydrogen molecules oscillating inside tetrahedral cages of silicon compounds relies on the interaction of the nuclear protons with the silicon electrons. At each collision against the cage hard walls, the electron repulsion changes the molecular rotation while projecting a valence electron in the antibonding molecular state dressed by a group of conduction ones. That «bridge» facilitates the hyperfine contact of the electrons with the protons. At room temperature, the angular momentum transfer is enhanced by electron fluctuations that overcome the silicon gap and accelerate the nuclear rates by more than one order of magnitude.

Room-temperature coupling between electrical current and nuclear spins in OLEDs

NASA Astrophysics Data System (ADS)

Malissa, H.; Kavand, M.; Waters, D. P.; van Schooten, K. J.; Burn, P. L.; Vardeny, Z. V.; Saam, B.; Lupton, J. M.; Boehme, C.

2014-09-01

The effects of external magnetic fields on the electrical conductivity of organic semiconductors have been attributed to hyperfine coupling of the spins of the charge carriers and hydrogen nuclei. We studied this coupling directly by implementation of pulsed electrically detected nuclear magnetic resonance spectroscopy in organic light-emitting diodes (OLEDs). The data revealed a fingerprint of the isotope (protium or deuterium) involved in the coherent spin precession observed in spin-echo envelope modulation. Furthermore, resonant control of the electric current by nuclear spin orientation was achieved with radiofrequency pulses in a double-resonance scheme, implying current control on energy scales one-millionth the magnitude of the thermal energy.

Structures and reaction pathways of the molybdenum centres of sulfite-oxidizing enzymes by pulsed EPR spectroscopy.

PubMed

Enemark, John H; Astashkin, Andrei V; Raitsimring, Arnold M

2008-12-01

SOEs (sulfite-oxidizing enzymes) are physiologically vital and occur in all forms of life. During the catalytic cycle, the five-co-ordinate square pyramidal oxo-molybdenum active site passes through the Mo(V) state, and intimate details of the structure can be obtained from variable frequency pulsed EPR spectroscopy through the hyperfine and nuclear quadrupole interactions of nearby magnetic nuclei. By employing variable spectrometer operational frequencies, it is possible to optimize the measurement conditions for difficult quadrupolar nuclei of interest (e.g. (17)O, (33)S, (35)Cl and (37)Cl) and to simplify the interpretation of the spectra. Isotopically labelled model Mo(V) compounds provide further insight into the electronic and geometric structures and chemical reactions of the enzymes. Recently, blocked forms of SOEs having co-ordinated sulfate, the reaction product, were detected using (33)S (I=3/2) labelling. This blocking of product release is a possible contributor to fatal human sulfite oxidase deficiency in young children.

Structure and dynamics of cyclic amides: The rotational spectrum of 1,3-dimethyl-2-imidazolidinone

NASA Astrophysics Data System (ADS)

Vigorito, Annalisa; Paoloni, Lorenzo; Calabrese, Camilla; Evangelisti, Luca; Favero, Laura B.; Melandri, Sonia; Maris, Assimo

2017-12-01

The structure and the internal dynamics of the lactam 1,3-dimethyl-2-imidazolidinone, also known as N,N‧-dimethylethyleneurea, have been investigated through the analysis of its free-jet absorption rotational spectrum. One conformer has been assigned. The pure μb-type spectrum, recorded in the 59.6-74.4 GHz frequency range entails an inertial defect Δc = -16.39 uÅ2, indicating that the molecule has C2 symmetry with a twisted arrangement of the ring. The methyl internal rotation barrier V3 = 7.181 (3) kJ mol-1 and the 14N diagonal nuclear quadrupole coupling constants χaa = 2.14 (14) and (χbb-χcc) = 7.26 (6) MHz were determined from the analysis of the hyperfine structure. They are in good agreement with the ab initio MP2/6-311++G(d,p) calculations which also estimate the electric dipole moment value as 3.9 D.

Resonance energy shifts during nuclear Bragg diffraction of x rays

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arthur, J.; Brown, G.S.; Brown, D.E.

1989-10-09

We have observed dramatic changes in the time distribution of synchrotron x rays resonantly scattered from {sup 57}Fe nuclei in a crystal of yttrium iron garnet, which depend on the deviation angle of the incident radiation from the Bragg angle. These changes are caused by small shifts in the effective energies of the hyperfine-split nuclear resonances, an effect of dynamical diffraction for the coherently excited nuclei in the crystal. The very high brightness of the synchro- tron x-ray source allows this effect to be observed in a 15-min measurement.

Rolf Landauer and Charles H. Bennett Award Talk: Experimental development of spin qubits in silicon

NASA Astrophysics Data System (ADS)

Morello, Andrea

The modern information era is built on silicon nanoelectronic devices. The future quantum information era might be built on silicon too, if we succeed in controlling the interactions between individual spins hosted in silicon nanostructures. Spins in silicon constitute excellent solid-state qubits, because of the weak spin-orbit coupling and the possibility to remove nuclear spins from the environment through 28Si isotopic enrichment. Substitutional 31P atoms in silicon behave approximately like hydrogen in vacuum, providing two spin 1/2 qubits - the donor-bound electron and the 31P nucleus - that can be coherently controlled, read out in single-shot, and are naturally coupled through the hyperfine interaction. In isotopically-enriched 28Si, these single-atom qubits have demonstrated outstanding coherence times, up to 35 seconds for the nuclear spin, and 1-qubit gate fidelities well above 99.9% for both the electron and the nucleus. The hyperfine coupling provides a built-in interaction to entangle the two qubits within one atom. The combined initialization, control and readout fidelities result in a violation of Bell's inequality with S = 2 . 70 , a record value for solid-state qubits. Despite being identical atomic systems, 31P atoms can be addressed individually by locally modifying the hyperfine interaction through electrostatic gating. Multi-qubit logic gates can be mediated either by the exchange interaction or by electric dipole coupling. Scaling up beyond a single atom presents formidable challenges, but provides a pathway to building quantum processors that are compatible with standard semiconductor fabrication, and retain a nanometric footprint, important for truly large-scale quantum computers. Work supported by US Army Research Office (W911NF-13-1-0024) and Australian Research Council (CE110001027).

Modulated magnetic structure of F e3P O7 as seen by 57Fe Mössbauer spectroscopy

NASA Astrophysics Data System (ADS)

Sobolev, A. V.; Akulenko, A. A.; Glazkova, I. S.; Pankratov, D. A.; Presniakov, I. A.

2018-03-01

The paper reports results of the 57Fe Mössbauer measurements on an F e3P O4O3 powder sample recorded at various temperatures, including the point of magnetic phase transition TN≈163 K . The spectra measured above TN consist of a quadrupole doublet with high quadrupole splitting of Δ300 K≈1.10 mm /s , emphasizing that F e3 + ions are located in crystal positions with a strong electric-field gradient (EFG). To predict the sign and orientation of the main components of the EFG tensor, we calculated the EFG using the density-functional-theory approach. In the temperature range T

LOCAL MAGNETIC BEHAVIOR OF 54Fe in EuFe2As2 AND Eu0.5K0.5Fe2As2: MICROSCOPIC STUDY USING TIME DIFFERENTIAL PERTURBED ANGULAR DISTRIBUTION (TDPAD) SPECTROSCOPY

NASA Astrophysics Data System (ADS)

Mohanta, S. K.; Mishra, S. N.; Davane, S. M.; Layek, S.; Hossain, Z.

2013-12-01

In this paper, we report the time differential perturbed angular distribution measurements of 54Fe on a polycrystalline EuFe2As2 and Eu0.5K0.5Fe2As2. The hyperfine field and nuclear spin-relaxation rate are strongly temperature dependent in the paramagnetic state suggesting strong spin fluctuation in the parent compound. The local susceptibility show Curie-Weiss-like temperature dependence and Korringa-like relaxation in the tetragonal phase indicating the presence of local moment. In the orthorhombic phase, the hyperfine field behavior suggesting quasi two-dimensional magnetic ordering. The experimental results are in a good agreement with first-principle calculations based on density functional theory.

Time-resolved ESR spectra of the α-hydroxybenzyl-amine complex

NASA Astrophysics Data System (ADS)

Kawai, Akio; Kobori, Yasuhiro; Obi, Kinichi

1993-11-01

Time-resolved ESR spectra of the α-hydroxybenzyl radical were measured in benzene and 2-propanol solutions by the photo-dissociation of benzoin. The hyperfine structure (hfs) of α-hydroxybenzyl depends on the solvents. In a benzene solution containing triethylamine, two species with different hyperfine structure appeared simultaneously. As the ratio of intensity for the two species depends on the concentration of triethylamine, one of them is assigned to the bare α-hydroxybenzyl and the other to the 1:1 complex of α-hydroxybenzyl and triethylamine. The equilibrium constant of complex formation was estimated to be about 450 M -1 from the analysis of CIDEP intensities.

Hyperfine Structure in the Pure Rotational Spectrum of 208Pb35Cl

NASA Astrophysics Data System (ADS)

Dewberry, Christopher T.; Grubbs, Garry S., II; Etchison, Kerry C.; Cooke, Stephen A.

2010-06-01

Initially in our laboratory the pure rotational spectrum of the title molecule was studied using a Balle-Flygare Fourier transform microwave spectrometer. Analysis was troublesome and so the spectrum was remeasured using a chirped pulse Fourier transform microwave (CP-FTMW) spectrometer. The correct intensity aspect of the CP-FTMW experiment allowed successful quantum number assignments for the hyperfine structure for the correct isotopologue. Spectroscopic constants have been obtained from a fit to a data set consisting of our measurements combined with those of a prior study on the X_2^2Π3/2 → X_1^2Π_{1/2 fine structure transitions. K. Ziebarth, K. D. Setzer, O. Shestakov and E. H. Fink J. Mol. Spectrosc., 191 108, 1998.

The HERMES Polarized Atomic Beam Source

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nass, A.

2003-07-30

The atomic beam source (ABS) provides nuclear polarized hydrogen or deuterium atoms for the HERMES target at flow rates of about 6.5 {center_dot} 1016H-vector/s (hydrogen in two hyperfine substates) and 6.0 {center_dot} 1016D-vector/s (deuterium in three hyperfine substates). The degree of dissociation of 93% for H (95% for D) at the entrance of the storage cell and the nuclear polarization of around 0.97 (H) and 0.92 (D) have been found to be constant within a a couple of percent over the whole running period of the HERMES experiment. A new dissociator (MWD) based on a microwave discharge at 2.45 GHzmore » has been developed and installed into the HERMES-ABS in 2000. Since the velocity distribution of the MWD differs from that of the RFD the intensity could be increased further with a modified sextupole magnet system. For this purpose the way for a new start generator for sextupole tracking calculations was opened. Monte-Carlo simulations were successfully used to describe the gas expansion between nozzle, skimmer and collimator. A new type of beam monitor was used to study the beam formation after the nozzle.« less

Evolution of nuclear structure in neutron-rich odd-Zn isotopes and isomers

NASA Astrophysics Data System (ADS)

Wraith, C.; Yang, X. F.; Xie, L.; Babcock, C.; Bieroń, J.; Billowes, J.; Bissell, M. L.; Blaum, K.; Cheal, B.; Filippin, L.; Garcia Ruiz, R. F.; Gins, W.; Grob, L. K.; Gaigalas, G.; Godefroid, M.; Gorges, C.; Heylen, H.; Honma, M.; Jönsson, P.; Kaufmann, S.; Kowalska, M.; Krämer, J.; Malbrunot-Ettenauer, S.; Neugart, R.; Neyens, G.; Nörtershäuser, W.; Nowacki, F.; Otsuka, T.; Papuga, J.; Sánchez, R.; Tsunoda, Y.; Yordanov, D. T.

2017-08-01

Collinear laser spectroscopy was performed on Zn (Z = 30) isotopes at ISOLDE, CERN. The study of hyperfine spectra of nuclei across the Zn isotopic chain, N = 33- 49, allowed the measurement of nuclear spins for the ground and isomeric states in odd-A neutron-rich nuclei up to N = 50. Exactly one long-lived (>10 ms) isomeric state has been established in each 69-79Zn isotope. The nuclear magnetic dipole moments and spectroscopic quadrupole moments are well reproduced by large-scale shell-model calculations in the f5pg9 and fpg9d5 model spaces, thus establishing the dominant term in their wave function. The magnetic moment of the intruder Iπ = 1 /2+ isomer in 79Zn is reproduced only if the νs1/2 orbital is added to the valence space, as realized in the recently developed PFSDG-U interaction. The spin and moments of the low-lying isomeric state in 73Zn suggest a strong onset of deformation at N = 43, while the progression towards 79Zn points to the stability of the Z = 28 and N = 50 shell gaps, supporting the magicity of 78Ni.

Probing Fe-V Bonding in a C3-Symmetric Heterobimetallic Complex.

PubMed

Greer, Samuel M; McKay, Johannes; Gramigna, Kathryn M; Thomas, Christine M; Stoian, Sebastian A; Hill, Stephen

2018-04-30

Direct metal-metal bonding of two distinct first-row transition metals remains relatively unexplored compared to their second- and third-row heterobimetallic counterparts. Herein, a recently reported Fe-V triply bonded species, [V( i PrNPPh 2 ) 3 FeI] (1; Kuppuswamy, S.; Powers, T. M.; Krogman, J. P.; Bezpalko, M. W.; Foxman, B. M.; Thomas, C. M. Vanadium-iron complexes featuring metal-metal multiple bonds. Chem. Sci. 2013, 4, 3557-3565), is investigated using high-frequency electron paramagnetic resonance, field- and temperature-dependent 57 Fe nuclear gamma resonance (Mössbauer) spectroscopy, and high-field electron-electron double resonance detected nuclear magnetic resonance. From the use of this suite of physical methods, we have assessed the electronic structure of 1. These studies allow us to establish the effective g̃ tensors as well as the Fe/V electro-nuclear hyperfine interaction tensors of the spin S = 1 / 2 ground state. We have rationalized these tensors in the context of ligand field theory supported by quantum chemical calculations. This theoretical analysis suggests that the S = 1 / 2 ground state originates from a single unpaired electron predominately localized on the Fe site.

Theoretical hyperfine structures of 19F i and 17O i

NASA Astrophysics Data System (ADS)

Aourir, Nouria; Nemouchi, Messaoud; Godefroid, Michel; Jönsson, Per

2018-03-01

Multiconfiguration Hartree-Fock (MCHF) and multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations are performed for the 2 p5P2o , 2 p4(3P ) 3 s 4P , 2 p4(3P ) 3 s 2P , and 2 p4(3P ) 3 p 4So states of 19F i to determine their hyperfine constants. Several computing strategies are considered to investigate electron correlation and relativistic effects. High-order correlation contributions are included in MCHF calculations based on single and double multireference expansions. The largest components of the single reference MCHF wave functions are selected to define the multireference (MR) sets. In this scheme, relativistic corrections are evaluated in the Breit-Pauli approximation. A similar strategy is used for the calculation of MCDHF relativistic wave functions and hyperfine parameters. While correlation and relativistic corrections are found to be rather small for the ground state, we highlight large relativistic effects on the hyperfine constant A3 /2 of 2 p4(3P ) 3 p 4So and, to a lesser extent, on A1 /2 of 2 p4(3P ) 3 s 4P . As expected for such a light system, electron correlation effects dominate over relativity in the calculation of the hyperfine interaction of all other levels considered. We also revisit the hyperfine constants of 2 p3(4S ) 3 s S5o and 2 p3(4S ) 3 p 5P in 17O using similar strategies. The results are found to be in excellent agreement with experiment.

The millimeter and submillimeter rotational spectrum of the MgCN radical (X (sup 2) Sigma(+))

NASA Technical Reports Server (NTRS)

Anderson, M. A.; Steimle, T. C.; Ziurys, L. M.

1994-01-01

The pure rotational spectrum of the MgCN radical has been recorded in the laboratory using millimeter/submillimeter direct absorption spectroscopy. Twenty-seven rotational transitions of the species were observed in the range 101-376 GHz and indicate that the molecule is linear with a (sup 2)Sigma(+) ground electronic state, as predicted by theory. Spin rotation interactions were resolved in the spectra, but no hyperfine splittings were observed, which would originate with the nitrogen nuclear spin. The rotational and fine-structure constants were determined for this radical from a nonlinear least-squares fit to the data using a (sup 2)Sigma Hamiltonian. MgCN is of astrophysical interest because it is the metastable isomer of MgNC, which recently has been detected toward IRC +10216

Present status of the KISS project

NASA Astrophysics Data System (ADS)

Miyatake, H.; Wada, M.; Watanabe, X. Y.; Hirayama, Y.; Schury, P.; Ahmed, M.; Ishiyama, H.; Jeong, S. C.; Kakiguchi, Y.; Kimura, S.; Moon, J. Y.; Mukai, M.; Oyaizu, M.; Park, J. H.

2018-04-01

KISS project aims at finding an astrophysical condition for synthesizing r-process heavy element isotopes, which are characterized as the third peak in the solar abundance pattern. This is an experimental challenge in nuclear physics to measure ground and isomeric state properties of unknown nuclei around the region of N=126 isotones. So far we have constructed and developed new type of mass separation system, KISS (KEK Isotope Separation System) and performed measurements of lifetimes and hyperfine structures of some platinum and iridium neutron-rich radioactive isotopes by applying multi-nucleon transfer reactions and in-gas laser ionization and spectroscopy (IGLIS) methods. In this report, recent physics results, updated KISS performance, and future's research plan including a challenge of a systematic mass measurement with MRTOF (Multi-Reflection Time-Of-Flight mass spectrograph) are presented.

Nanoscale cluster dynamics in the martensitic phase of Ni-Mn-Sn shape-memory alloys

NASA Astrophysics Data System (ADS)

Hoch, Michael; Yuan, Shaojie; Kuhns, Phillip; Reyes, Arneil; Brooks, James; Phelan, Daniel; Srivastava, Vijay; James, Richard; Leighton, Chris

2015-03-01

The martensitic phases of Ni-Mn-Sn magnetic shape memory alloys exhibit interesting low temperature magnetic properties, including intrinsic superparamagnetism and exchange bias effects, which have previously been rationalized in terms of spin clusters. We show here that spin-echo NMR, involving 55Mn hyperfine fields, permits ferromagnetic and antiferromagnetic nanoregions to be directly identified in these materials and yields estimates of their size distributions. Nuclear relaxation rate measurements, made as a function of temperature, provide information on both the dynamics and on the electronic structure of the nanoregions. The relaxation rates are analyzed using a combination of Redfield and Korringa mechanisms, the Korringa procedure providing information on the density of states at the Fermi level. Results will be presented for a number of these alloys. DMR-1309463.

Hyperfine excitation of OH+ by H

NASA Astrophysics Data System (ADS)

Lique, François; Bulut, Niyazi; Roncero, Octavio

2016-10-01

The OH+ ions are widespread in the interstellar medium and play an important role in the interstellar chemistry as they act as precursors to the H2O molecule. Accurate determination of their abundance rely on their collisional rate coefficients with atomic hydrogen and electrons. In this paper, we derive OH+-H fine and hyperfine-resolved rate coefficients by extrapolating recent quantum wave packet calculations for the OH+ + H collisions, including inelastic and exchange processes. The extrapolation method used is based on the infinite order sudden approach. State-to-state rate coefficients between the first 22 fine levels and 43 hyperfine levels of OH+ were obtained for temperatures ranging from 10 to 1000 K. Fine structure-resolved rate coefficients present a strong propensity rule in favour of Δj = ΔN transitions. The Δj = ΔF propensity rule is observed for the hyperfine transitions. The new rate coefficients will help significantly in the interpretation of OH+ spectra from photon-dominated region (PDR), and enable the OH+ molecule to become a powerful astrophysical tool for studying the oxygen chemistry.

Calculated hyperfine coupling constants for 5,5-dimethyl-1-pyrroline N-oxide radical products in water and benzene

NASA Astrophysics Data System (ADS)

Nardali, Ş.; Ucun, F.; Karakaya, M.

2017-11-01

The optimized structures of some radical adducts of 5,5-dimethyl-1-pyrroline N-oxide were computed by different methods on ESR spectra. As trapped radicals, H, N3, NH2, CH3, CCl3, OOH in water and F, OH, CF3, CH2OH, OC2H5 in benzene solutions were used. The calculated isotropic hyperfine coupling constants of all the trapped radicals were compared with the corresponding experimental data. The hyperfine coupling constant due to the β proton of the nitroxide radical was seen to be consist with the McConnel's relation αβ = B 0 + B 1cos2θ and, to be effected with the opposite spin density of oxygen nucleus bonded to the nitrogen. It was concluded that in hyperfine calculations the DFT(B3PW91)/LanL2DZ level is superior computational quantum model relative to the used other level. Also, the study has been enriched by the computational of the optimized geometrical parameters, the hyper conjugative interaction energies, the atomic charges and spin densities for all the radical adducts.

The Hyperfine Structure of the Ground State in the Muonic Helium Atoms

NASA Astrophysics Data System (ADS)

Aznabayev, D. T.; Bekbaev, A. K.; Korobov, V. I.

2018-05-01

Non-relativistic ionization energies 3He2+μ-e- and 4He2+μ-e- of helium-muonic atoms are calculated for ground states. The calculations are based on the variational method of the exponential expansion. Convergence of the variational energies is studied by an increasing of a number of the basis functions N. This allows to claim that the obtained energy values have 26 significant digits for ground states. With the obtained results we calculate hyperfine splitting of the muonic helium atoms.

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.

Hyperfine interaction constants of 14NO2 in 14 500-16 800 cm-1 energy region

NASA Astrophysics Data System (ADS)

Tada, Kohei; Hirata, Michihiro; Kasahara, Shunji

2017-10-01

We observed hyperfine-resolved high-resolution fluorescence excitation spectra of k = 0, N = 1 ← 0 transitions in 82 vibronic bands of the à 2B2 ← X ˜ 2A1 system of 14NO2 in the 14 500-16 800 cm-1 region by crossing a jet-cooled molecular beam and a single-mode dye laser beam at right angles. We determined hyperfine interaction constants of the lower and upper states for all the observed vibronic bands based on the analysis of the hyperfine structures of k = 0, N = 1 ← 0 transitions. Most of the determined Fermi contact interaction constants were found to be distributed in 0.0013-0.0038 cm-1, which are intermediate in magnitude between those in lower and higher energy region reported by other groups. A sharp decreasing of the Fermi contact interaction constant was found in 16 200-16 600 cm-1, and it may be caused by the interaction with the dark C ˜ 2A2 state. The hyperfine interaction constants are powerful clues to obtain reliable vibronic assignment. We tentatively assigned vibronic bands located at 14 836 cm-1, 15 586 cm-1, and 16 322 cm-1 as the transitions to the intrinsic (0,7,0), (0,8,0), and (0,9,0) vibrational levels of the à 2B2 state, respectively.

Analysis of structure of hyperfine poly(3-hydroxybutyrate) fibers (PHB) for controlled drug delivery

NASA Astrophysics Data System (ADS)

Olkhov, A. A.; Kosenko, R. Yu; Markin, V. S.; Zykova, A. K.; Pantyukhov, P. V.; Karpova, S. G.; Iordanskii, A. L.

2017-12-01

Hyperfine fibers based on biodegradable poly (3-hydroxybutyrate) with encapsulated drug substance (dipyridamol) were obtained by using electrospinning method. Addition of dipyridamol has a significant effect on geometrical shape and structure of microfibers as well as total porosity of fibrous material. Observation of fibers using scanning electron microscopy (SEM) method showed that without or at lower dipyridamol content (<3%) fibers consisted of interleaved ellipsoid and cylindrical fragments. At higher dipyridamol content (3-5%) anomalous ellipsoid structures did not practically form, and fiber’s shape became cylindrical. The totality of morphological and structural characteristics determined the rate of dipyridamol diffusive transports. The simplified model of drug desorption from fibrous matrix was presented. In current work it was showed that the rate-limiting stage of transport was the diffusion of dipyridamol in the bulk of cylindrical fibers.

Hyperfine structure and isotope shift of /sup 208/Bi in the 3067-A resonance line

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lamontagne, J.J.

1982-01-01

The hyperfine structure of /sup 208/Bi (I = 5) was measured using the 3067 A spectral line from the 6p/sup 2/7s (/sup 4/P/sub 1/2/) - 6p/sup 3/ (/sup 4/S/sub 3/2/) transition. After production of the isotope at the Princeton University Cyclotron, chemical separation, and mass separation, some 10/sup 12/ atoms were used to produce an absorption spectrum. The monochromator, Czerny-Turner design), had a 9.1 m focal length with a 25 cm diffraction grating used in autocollimation near 63/sup 0/. The spectrum was recorded on photographic plates. Measurements were made of the position of the components. From these the value /supmore » 208/A (/sup 4/P/sub 1/2) = 166 (1.5) mK was obtained. Neglecting hyperfine anomalies this gives /sup 208/A (/sup 4/S/sub 3/2/) = 15.07 (.1). The isotope shift /sup 208/Bi-/sup 208/Bi was measured to be 50.58 (7.5) mK.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herojit Singh, L.; Govindaraj, R., E-mail: govind@igcar.gov.in; Rajagopalan, S.

Mössbauer spectroscopic studies have been carried out at different temperatures across ferromagnetic to paramagnetic transition in Ni{sub 50}Fe{sub 35}Co{sub 15} and the evolution of hyperfine parameters such as centre shift and magnetic hyperfine fields with temperature has been studied. Mössbauer spectrum obtained at 300 K in Ni{sub 50}Fe{sub 35}Co{sub 15} exhibiting fcc crystal structure is a six line pattern with the mean value of the hyperfine field close to 33 Tesla. Ferromagnetic to paramagnetic transition has been observed to occur in this system around 895 K matching with that of magnetization results. Debye temperature of this nickel rich alloy ismore » deduced to be around 470 K matching with that of Ni. Effect of prolonged annealing at 750 K on the magnetic property is also investigated with respect to the thermal stability of the alloy.« less

Reanalysis and extension of the MnH A7Π- X7Σ + (0, 0) band: Fine structure and hyperfine-induced rotational branches

NASA Astrophysics Data System (ADS)

Varberg, Thomas D.; Gray, Jeffrey A.; Field, Robert W.; Merer, Anthony J.

1992-12-01

The A7Π- X7Σ + (0, 0) band of MnH at 568 nm has been recorded by laser fluorescence excitation spectroscopy. The original rotational analysis of Nevin [ Proc. R. Irish Acad.48A, 1-45 (1942); 50A, 123-137 (1945)] has been extended with some corrections at low J. Systematic internal hyperfine perturbations in the X7Σ + state, caused by the Δ N = 0, Δ J = ±1 matrix elements of the 55Mn hyperfine term in the Hamiltonian, have been observed in all seven electron spin components over the entire range of N″ studied. These perturbations destroy the "goodness" of J″ as a quantum number, giving rise to hyperfine-induced Δ J = ±2 rotational branches and to observable energy shifts of the most severely affected levels. The A7Π state, with A = 40.5 cm -1 and B = 6.35 cm -1, evolves rapidly from Hund's case ( a) to case ( b) coupling, which produces anomalous branch patterns at low J. A total of 156 rotational branches have been identified and fitted by least squares to an effective Hamiltonian, providing precise values for the rotational and fine structure constants. Values of the principal constants determined in the fit are (1σ errors in units of the last digit are listed in parentheses): The fine structures of the A7Π and X7Σ + states confirm the assignment of the A ← X transition as Mn 4 pπ ← 4 sσ in the presence of a spectator, nonbonding Mn 3 d5 ( 6S) open core.

Characterising molecules for fundamental physics: an accurate spectroscopic model of methyltrioxorhenium derived from new infrared and millimetre-wave measurements.

PubMed

Asselin, Pierre; Berger, Yann; Huet, Thérèse R; Margulès, Laurent; Motiyenko, Roman; Hendricks, Richard J; Tarbutt, Michael R; Tokunaga, Sean K; Darquié, Benoît

2017-02-08

Precise spectroscopic analysis of polyatomic molecules enables many striking advances in physical chemistry and fundamental physics. We use several new high-resolution spectroscopic devices to improve our understanding of the rotational and rovibrational structure of methyltrioxorhenium (MTO), the achiral parent of a family of large oxorhenium compounds that are ideal candidate species for a planned measurement of parity violation in chiral molecules. Using millimetre-wave and infrared spectroscopy in a pulsed supersonic jet, a cryogenic buffer gas cell, and room temperature absorption cells, we probe the ground state and the Re[double bond, length as m-dash]O antisymmetric and symmetric stretching excited states of both CH 3 187 ReO 3 and CH 3 185 ReO 3 isotopologues in the gas phase with unprecedented precision. By extending the rotational spectra to the 150-300 GHz range, we characterize the ground state rotational and hyperfine structure up to J = 43 and K = 41, resulting in refinements to the rotational, quartic and hyperfine parameters, and the determination of sextic parameters and a centrifugal distortion correction to the quadrupolar hyperfine constant. We obtain rovibrational data for temperatures between 6 and 300 K in the 970-1015 cm -1 range, at resolutions down to 8 MHz and accuracies of 30 MHz. We use these data to determine more precise excited-state rotational, Coriolis and quartic parameters, as well as the ground-state centrifugal distortion parameter D K of the 187 Re isotopologue. We also account for hyperfine structure in the rovibrational transitions and hence determine the upper state rhenium atom quadrupole coupling constant eQq'.

Measurement of Nitrogen Hyperfine Structure on the 53 CM (562 MHz) Butyronitrile Line

NASA Astrophysics Data System (ADS)

Dewberry, Christopher T.; Grubbs, Garry S. Grubbs, II; Raphelt, Andrew; Cooke, Stephen A.

2009-06-01

Recent improvements to our cavity-based Fourier transform radiofrequency spectrometer will be presented. Amongst other improvements use of Miteq amp, model AMF-6F-00100400-10-10P (0.1 GHz to 4 GHz, 65 dB gain minimum, 1 dB noise figure maximum) together with shielding from an improved Faraday cage have significantly helped us in this regard. Electromagnetic fields within our near-spherical cavity have been modeled and results will be presented. We have been able to easily resolve the nitrogen hyperfine structure on the ^aQ_{0,-1} transition 1_{1,0} ← 1_{1,1} located at 562 MHz. This result will be discussed.

Delocalization of Coherent Triplet Excitons in Linear Rigid Rod Conjugated Oligomers.

PubMed

Hintze, Christian; Korf, Patrick; Degen, Frank; Schütze, Friederike; Mecking, Stefan; Steiner, Ulrich E; Drescher, Malte

2017-02-02

In this work, the triplet state delocalization in a series of monodisperse oligo(p-phenyleneethynylene)s (OPEs) is studied by pulsed electron paramagnetic resonance (EPR) and pulsed electron nuclear double resonance (ENDOR) determining zero-field splitting, optical spin polarization, and proton hyperfine couplings. Neither the zero-field splitting parameters nor the optical spin polarization change significantly with OPE chain length, in contrast to the hyperfine coupling constants, which showed a systematic decrease with chain length n according to a 2/(1 + n) decay law. The results provide striking evidence for the Frenkel-type nature of the triplet excitons exhibiting full coherent delocalization in the OPEs under investigation with up to five OPE repeat units and with a spin density distribution described by a nodeless particle in the box wave function. The same model is successfully applied to recently published data on π-conjugated porphyrin oligomers.

Effect of hyperfine-induced spin mixing on the defect-enabled spin blockade and spin filtering in GaNAs

NASA Astrophysics Data System (ADS)

Puttisong, Y.; Wang, X. J.; Buyanova, I. A.; Chen, W. M.

2013-03-01

The effect of hyperfine interaction (HFI) on the recently discovered room-temperature defect-enabled spin-filtering effect in GaNAs alloys is investigated both experimentally and theoretically based on a spin Hamiltonian analysis. We provide direct experimental evidence that the HFI between the electron and nuclear spin of the central Ga atom of the spin-filtering defect, namely, the Gai interstitials, causes strong mixing of the electron spin states of the defect, thereby degrading the efficiency of the spin-filtering effect. We also show that the HFI-induced spin mixing can be suppressed by an application of a longitudinal magnetic field such that the electronic Zeeman interaction overcomes the HFI, leading to well-defined electron spin states beneficial to the spin-filtering effect. The results provide a guideline for further optimization of the defect-engineered spin-filtering effect.

Nuclear spin warm up in bulk n -GaAs

NASA Astrophysics Data System (ADS)

Kotur, M.; Dzhioev, R. I.; Vladimirova, M.; Jouault, B.; Korenev, V. L.; Kavokin, K. V.

2016-08-01

We show that the spin-lattice relaxation in n -type insulating GaAs is dramatically accelerated at low magnetic fields. The origin of this effect, which cannot be explained in terms of well-known diffusion-limited hyperfine relaxation, is found in the quadrupole relaxation, induced by fluctuating donor charges. Therefore, quadrupole relaxation, which governs low field nuclear spin relaxation in semiconductor quantum dots, but was so far supposed to be harmless to bulk nuclei spins in the absence of optical pumping, can be studied and harnessed in the much simpler model environment of n -GaAs bulk crystal.

A review of atomic clock technology, the performance capability of present spaceborne and terrestrial atomic clocks, and a look toward the future

NASA Technical Reports Server (NTRS)

Vessot, Robert F. C.

1989-01-01

Clocks have played a strong role in the development of general relativity. The concept of the proper clock is presently best realized by atomic clocks, whose development as precision instruments has evolved very rapidly in the last decades. To put a historical prospective on this progress since the year AD 1000, the time stability of various clocks expressed in terms of seconds of time error over one day of operation is shown. This stability of operation must not be confused with accuracy. Stability refers to the constancy of a clock operation as compared to that of some other clocks that serve as time references. Accuracy, on the other hand, is the ability to reproduce a previously defined frequency. The issues are outlined that must be considered when accuracy and stability of clocks and oscillators are studied. In general, the most widely used resonances result from the hyperfine interaction of the nuclear magnetic dipole moment and that of the outermost electron, which is characteristic of hydrogen and the alkali atoms. During the past decade hyperfine resonances of ions have also been used. The principal reason for both the accuracy and the stability of atomic clocks is the ability of obtaining very narrow hyperfine transition resonances by isolating the atom in some way so that only the applied stimulating microwave magnetic field is a significant source of perturbation. It is also important to make resonance transitions among hyperfine magnetic sublevels where separation is independent, at least to first order, of the magnetic field. In the case of ions stored in traps operating at high magnetic fields, one selects the trapping field to be consistent with a field-independent transition of the trapped atoms.

Fourier transform microwave spectra and ab initio calculation of N-ethylformamide

NASA Astrophysics Data System (ADS)

Ohba, Keisuke; Usami, Tsuyoshi; Kawashima, Yoshiyuki; Hirota, Eizi

2005-06-01

A peptide molecule: N-ethylformamide HCONHCH 2CH 3 (NEFA) was investigated by Fourier transform microwave spectroscopy in order to determine molecular structure, potential barrier to methyl internal rotation, and nuclear quadrupole coupling constant of the nitrogen atom. All the three ( a, b and c) types of transitions were observed; they were split into hyperfine structure components due to nitrogen nuclear quadrupole coupling. The rotational constants of NEFA were determined to be A=9904.8373(6), B=3521.0995(2) and C=2984.9808(2) MHz, with three standard deviations in parentheses. The inertial defect Δ= Icc- Iaa- Ibb was calculated from the rotational constants to be -25.24492(2) uÅ 2, which indicates the ethyl group to be bent out of the peptide linkage plane. A comparison of the observed rotational constants with those calculated by an ab initio molecular orbital method also led us to conclude that the most stable form of NEFA is trans- sc, a conformer with a nonplanar heavy atom skeleton. No evidence has so far been obtained for the existence of other conformers, as was the case for a related molecule: N-ethylacetamide. We have also observed spectra of five singly substituted isotopomers, three 13C and one for each of 15N and 18O, from which we derived a partial rs structure, in fair agreement with an ab initio result.

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.

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.

The 57Fe hyperfine interactions in human liver ferritin and its iron-polymaltose analogues: the heterogeneous iron core model

NASA Astrophysics Data System (ADS)

Oshtrakh, M. I.; Alenkina, I. V.; Semionkin, V. A.

2016-12-01

Human liver ferritin and its iron-polymaltose pharmaceutical analogues Ferrum Lek, Maltofer® and Ferrifol® were studied using Mössbauer spectroscopy at 295 and 90 K. The Mössbauer spectra were fitted on the basis of a new model of heterogeneous iron core structure using five quadrupole doublets. These components were related to the corresponding more or less close-packed iron core layers/regions demonstrating some variations in the 57Fe hyperfine parameters for the studied samples.

Laboratory rotational spectroscopy of cyano substituted polycyclic aromatic hydrocarbons

NASA Astrophysics Data System (ADS)

McNaughton, Don; Jahn, Michaela K.; Travers, Michael J.; Wachsmuth, Dennis; Godfrey, Peter D.; Grabow, Jens-Uwe

2018-06-01

The rotational spectra of the four cyano substituted polycyclic aromatic hydrocarbon (PAH) molecules 1-cyanonaphthalene, 2-cyanonaphthalene, 9-cyanoanthracene, and 9-cyanophenanthrene have been recorded in molecular expansions using a Stark-modulated millimetre-wave spectrometer and a Fourier transform microwave spectrometer in the centimetre-wave region. The spectra have been assigned and fitted to provide molecular constants and quadrupole hyperfine constants of sufficient accuracy to enable complete hyperfine structure line predictions for interstellar searches. The data may provide a route into detection of small PAHs in the interstellar medium.

Framework Stability of Nanocrystalline NaY in Aqueous Solution at Varying pH

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petushkov, Anton; Freeman, Jasmine; Larsen, Sarah C.

Nanocrystalline zeolites (with crystal sizes of less than 50 nm) are versatile, porous nanomaterials with potential applications in a broad range of areas including bifunctional catalysis, drug delivery, environmental protection, and sensing, to name a few. The characterization of the properties of nanocrystalline zeolites on a fundamental level is critical to the realization of these innovative applications. Nanocrystalline zeolites have unique surface chemistry that is distinct from conventional microcrystalline zeolite materials and that will result in novel applications. In the proposed work, magnetic resonance techniques (solid state nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR)) will be used tomore » elucidate the structure and reactivity of nanocrystalline zeolites and to motivate bifunctional applications. Density functional theory (DFT) calculations will enhance data interpretation through chemical shift, quadrupole coupling constant, g-value and hyperfine calculations.« less

An Intense Slit Discharge Source of Jet-Cooled Molecular Ions and Radicals (T(sub rot) less than 30 K)

NASA Technical Reports Server (NTRS)

Anderson, David T.; Davis, Scott; Zwier, Timothy S.; Nesbitt, David J.

1996-01-01

A novel pulsed, slit supersonic discharge source is described for generating intense jet-cooled densities of radicals (greater than 10(exp 12)/cu cm) and molecular ions (greater than 10(exp 10)/cu cm) under long absorption path (80 cm), supersonically cooled conditions. The design confines the discharge region upstream of the supersonic expansion orifice to achieve efficient rotational cooling down to 30 K or less. The collisionally collimated velocity distribution in the slit discharge geometry yields sub-Doppler spectral linewidths, which for open-shell radicals reveals spin-rotation splittings and broadening due to nuclear hyperfine structure. Application of the slit source for high-resolution, direct IR laser absorption spectroscopy in discharges is demonstrated on species such as OH, H3O(+) and N2H(+).

Advanced ion trap structures with integrated tools for qubit manipulation

NASA Astrophysics Data System (ADS)

Sterk, J. D.; Benito, F.; Clark, C. R.; Haltli, R.; Highstrete, C.; Nordquist, C. D.; Scott, S.; Stevens, J. E.; Tabakov, B. P.; Tigges, C. P.; Moehring, D. L.; Stick, D.; Blain, M. G.

2012-06-01

We survey the ion trap fabrication technologies available at Sandia National Laboratories. These include four metal layers, precision backside etching, and low profile wirebonds. We demonstrate loading of ions in a variety of ion traps that utilize these technologies. Additionally, we present progress towards integration of on-board filtering with trench capacitors, photon collection via an optical cavity, and integrated microwave electrodes for localized hyperfine qubit control and magnetic field gradient quantum gates. [4pt] This work was supported by Sandia's Laboratory Directed Research and Development (LDRD) Program and the Intelligence Advanced Research Projects Activity (IARPA). Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Changes in the mean square charge radii and electromagnetic moments of neutron-deficient Bi isotopes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barzakh, A. E., E-mail: barzakh@mail.ru; Batist, L. Kh.; Fedorov, D. V.

In-source laser spectroscopy experiments for neutron deficient bismuth isotopes at the 306.77 nm atomic transition were carried out at the IRIS (Investigation of Radioactive Isotopes on Synchrocyclotron) facility of Petersburg Nuclear Physics Institute (PNPI). New data on isotope shifts and hyperfine structure for {sup 189–198,} {sup 211}Bi isotopes and isomers were obtained. The changes in the mean-square charge radii and the magnetic moment values were deduced. Marked deviation from the nearly spherical behavior for ground states of bismuth isotopes at N < 109 is demonstrated, in contrast to the lead and thallium isotopic chains. The big isomer shift between Imore » = 1/2 (intruder) and I = 9/2 (normal) states for odd Bi isotopes (A = 193, 195, 197) was found.« less

High-resolution mid-infrared spectroscopy of buffer-gas-cooled methyltrioxorhenium molecules

NASA Astrophysics Data System (ADS)

Tokunaga, S. K.; Hendricks, R. J.; Tarbutt, M. R.; Darquié, B.

2017-05-01

We demonstrate cryogenic buffer-gas cooling of gas-phase methyltrioxorhenium (MTO). This molecule is closely related to chiral organometallic molecules where the parity-violating energy differences between enantiomers is measurable. The molecules are produced with a rotational temperature of approximately 6 K by laser ablation of an MTO pellet inside a cryogenic helium buffer gas cell. Facilitated by the low temperature, we demonstrate absorption spectroscopy of the 10.2 μm antisymmetric Re=O stretching mode of MTO with a resolution of 8 MHz and a frequency accuracy of 30 MHz. We partially resolve the hyperfine structure and measure the nuclear quadrupole coupling of the excited vibrational state. Our ability to produce dense samples of complex molecules of this type at low temperatures represents a key step towards a precision measurement of parity violation in a chiral species.

Structural and magnetic properties of FeCoC system obtained by mechanical alloying

NASA Astrophysics Data System (ADS)

Rincón Soler, A. I.; Rodríguez Jacobo, R. R.; Medina Barreto, M. H.; Cruz-Muñoz, B.

2017-11-01

Fe96-XCoXC4 (x = 0, 10, 20, 30, 40 at. %) alloys were obtained by mechanical alloying of Fe, C and Co powders using high-energy milling. The structural and magnetic properties of the alloy system were analyzed by X-ray diffraction, Scanning Electron Microscopy (SEM), Vibrating Sample Magnetometer (VSM) and Mössbauer Spectrometry at room temperature. The X-ray diffraction patterns showed a BCC-FeCoC structure phase for all samples, as well as a lattice parameter that slightly decreases with Co content. The saturation magnetization and coercive field were analyzed as a function of Co content. The Mössbauer spectra were fitted with a hyperfine magnetic field distribution showing the ferromagnetic behavior and the disordered character of the samples. The mean hyperfine magnetic field remained nearly constant (358 T) with Co content.

Research investigation directed toward extending the useful range of the electromagnetic spectrum

NASA Technical Reports Server (NTRS)

Hartmann, S. R.

1971-01-01

The lifetimes and fine structure of He(-) were studied using time-of-flight techniques and quenching by a static axial magnetic field. Using level-crossing spectroscopy the hyperfine constants A and B and the lifetime of the 3 2P3/2 state of Li-7 were measured. Polarization of the Ru 7S level was created as a first step in determining the hyperfine structure of the alkali excited S state. The parametric interaction between light and microwaves in optically pumped Rb-87 vapor were investigated. Measurements and analyses of transitions in formaldehyde and its isotopic species and in the lowest two excited vibrational states of H2CO were also made, as well as of transitions in furan, pyrrole, formic acid, and cyanoacetylene. The Hanle effect was studied in the NO molecule, and RF oscillators were developed with flat, wideband output to observe excited state hyperfine transitions at zero field. Data was generated on the time-dependent behavior of photon echoes in ruby. Stimulated Raman scattering was studied in atomic Tl vapor. A Q switched, temperature-tuned ruby laser was developed which operates between 6934 and 6938 A. The frequency shift due to resonant interaction between identical radiating atoms was calculated.

Ground-State Hyperfine Structure of Heavy Hydrogen-Like Ions

NASA Astrophysics Data System (ADS)

Kühl, T.; Borneis, S.; Dax, A.; Engel, T.; Faber, S.; Gerlach, M.; Holbrow, C.; Huber, G.; Marx, D.; Merz, P.; Quint, W.; Schmitt, F.; Seelig, P.; Tomaselli, M.; Winter, H.; Wuertz, M.; Beckert, K.; Franzke, B.; Nolden, F.; Reich, H.; Steck, M.

Contributions of quantum electrodynamics (QED) to the combined electric and magnetic interaction between the electron and the nucleus can be studied by optical spectroscopy in high-Z hydrogen-like heavy ions. The transition studied is the ground-state hyperfine structure transition, well known from the 21 cm line in atomic hydrogen. The hyperfine splitting of the is ground state of hydrogen-like systems constitutes the simplest and most basic magnetic interaction in atomic physics. The Z3-increase leads to a transition energy in the UV-region of the optical spectrum for the case of Bi82+. At the same time, the QED correction rises to nearly 1 fraction of higher order contributions. This situation is particularly useful for a comparison with non-perturbative QED calculations. The combination of exceptionally intense electric and magnetic fields electric and magnetic fields is unique. This transition has become accessible to precision laser spectroscopy at the high-energy heavy-ion storage ring at GSI-Darmstadt in the hydrogen-like 209Bi82+ and 207Pb81+. In the meantime, 165Ho66+ and 185,187Re74+ were also studied with reduced resolution by conventional optical spectroscopy at the SuperEBIT ion trap at Lawrence Livermore National Laboratory.

Hyperfine rather than spin splittings dominate the fine structure of the B (4)Σ(-)-X (4)Σ(-) bands of AlC.

PubMed

Clouthier, Dennis J; Kalume, Aimable

2016-01-21

Laser-induced fluorescence and wavelength resolved emission spectra of the B (4)Σ(-)-X (4)Σ(-) band system of the gas phase cold aluminum carbide free radical have been obtained using the pulsed discharge jet technique. The radical was produced by electron bombardment of a precursor mixture of trimethylaluminum in high pressure argon. High resolution spectra show that each rotational line of the 0-0 and 1-1 bands of AlC is split into at least three components, with very similar splittings and intensities in both the P- and R-branches. The observed structure was reproduced by assuming bβS magnetic hyperfine coupling in the excited state, due to a substantial Fermi contact interaction of the unpaired electron in the aluminum 3s orbital. Rotational analysis has yielded ground and excited state equilibrium bond lengths in good agreement with the literature and our own ab initio values. Small discrepancies in the calculated intensities of the hyperfine lines suggest that the upper state spin-spin constant λ' is of the order of ≈ 0.025-0.030 cm(-1).

Theoretical Studies of the Electron Paramagnetic Resonance Parameters and Local Structure for VO2+ in Oxyfluoroborate Glasses

NASA Astrophysics Data System (ADS)

Zhang, Huaming; Yu, Xiaopeng; Xiao, Wenbo

2017-12-01

The electron paramagnetic resonance parameters (g factors g ‖, g ⊥ and hyperfine structure constants A ‖, A ⊥) of a tetragonal V4+ center in oxyfluoroborate glasses (20Li2O-10Li2F2-70B2O3) are theoretically investigated by using the perturbation formulas for a 3d1 ion in tetragonally compressed octahedra. The calculated results are in good agreement with the experimental data. Local structure parameters of [VO6]8- clusters are obtained from the calculation (i.e., R‖ ≈ 1.74 Å and R⊥ ≈ 1.985 Å for the metal-ligand distances parallel and perpendicular to the C4 axis, respectively). It is shown that the local structure around the V4+ ion possesses a compressed tetragonal distortion along C 4 axis. The signs of the hyperfine structure constants A‖ and A ⊥ for V4+ centers in oxyfluoroborate glasses were also suggested in the discussion.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shenoy, G. K.; Rohlsberger, R.; X-Ray Science Division

From the beginning of its discovery the Moessbauer effect has continued to be one of the most powerful tools with broad applications in diverse areas of science and technology. With the advent of synchrotron radiation sources such as the Advanced Photon Source (APS), the European Synchrotron Radiation Facility (ESRF) and the Super Photon Ring-8 (SPring-8), the tool has enlarged its scope and delivered new capabilities. The popular techniques most generally used in the field of materials physics, chemical physics, geoscience, and biology are hyperfine spectroscopy via elastic nuclear forward scattering (NFS), vibrational spectroscopy via nuclear inelastic scattering (NRIXS), and, tomore » a lesser extent, diffusional dynamics from quasielastic nuclear forward scattering (QNFS). As we look ahead, new storage rings with enhanced brilliance such as PETRA-III under construction at DESY, Hamburg, and PEP-III in its early design stage at SLAC, Stanford, will provide new and unique science opportunities. In the next two decades, x-ray free-electron lasers (XFELs), based both on self-amplified spontaneous emission (SASE-XFELs) and a seed (SXFELs), with unique time structure, coherence and a five to six orders higher average brilliance will truly revolutionize nuclear resonance applications in a major way. This overview is intended to briefly address the unique radiation characteristics of new sources on the horizon and to provide a glimpse of scientific prospects and dreams in the nuclear resonance field from the new radiation sources. We anticipate an expanded nuclear resonance research activity with applications such as spin and phonon mapping of a single nanostructure and their assemblies, interfaces, and surfaces; spin dynamics; nonequilibrium dynamics; photochemical reactions; excited-state spectroscopy; and nonlinear phenomena.« less

On-line nuclear orientation of the deformed neutron-deficient Eu, Sm and Pm isotopes

NASA Astrophysics Data System (ADS)

Singleton, B. D. D.; Walker, P. M.; Bhagwat, A.; Al-Ghamdi, S. S.; Barham, C. G.; Grant, I. S.; Griffiths, A. G.; Rikovska, J.; Stone, N. J.

1992-11-01

Low-temperature nuclear orientation measurements made on-line at the SERC Daresbury Laboratory on142 m Eu,141 m Sm, and141Pm, with known magnetic dipole moments, have yielded the magnitude of the hyperfine fields of these isotopes in an iron host lattice. Thus measurements for the isotopes139, 138Eu,139 m Sm, and138Pm yielded values for the respective magnetic moments. Limits on the thermal relaxation times of Eu and Sm isotopes in Fe were also deduced. The results for138Eu appear to contradict the earlier πh11/2⊗νh11/2 ground-state configuration assignment.

Hyperfine-induced spin relaxation of a diffusively moving carrier in low dimensions: Implications for spin transport in organic semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

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

Structure and magnetic behaviors of melt-spun SmFeSiB ribbons and their nitrides

NASA Astrophysics Data System (ADS)

Luo, Y.; Zhang, K.; Li, K. S.; Yu, D. B.; Ling, J. J.; Men, K.; Dou, Q. Y.; Yan, W. L.; Xie, J. J.; Yang, Y. F.

2016-05-01

SmFe9.3+xSi0.2B0.1 (x=0, 0.5, 1.0) ribbons and their nitrides were prepared by melt-spinning, followed by annealing and subsequent nitriding. The structure and magnetic properties have been investigated by means of powder X-ray diffraction, vibrating sample magnetometer and Mossbauer spectroscopy. Rietveld analysis shows that the augment of Fe content gives rise to an increase of the c/a ratio and cell volume. The increasing amount of Fe atoms occupying the 2e sites results in the change of initial structure. It is indicated that the isomer shift of 3g and 6l atom remains quasi-constant while the 2e atom shows a noticeable increase with the increase of iron content, which further conforms the preferential occupation of excessive Fe atoms at this site. Consistent with Tc, the mean hyperfine field 〈Bhf〉 has the highest value of 25.7 T when x=0.5. The hyperfine fields at different Fe sites follow the order H2e>H3g>H6l. The highest curie temperature of 477.68 K and the hyperfine field of 25.7 T in the as-quenched ribbons were obtained when x=0.5. Meanwhile, the highest magnetic properties of Hcj=4.31 kOe, (BH)m=3.5 MGOe in the nitride powders were found.

Studies of molecular physics in sodium-potassium: An analysis of the 4(3)Sigma+ state and interactions between the 2(A)(1)Sigma+ and 1(b)(3)Pi states

NASA Astrophysics Data System (ADS)

Burns, Patrick

2004-12-01

In this dissertation we report the results of three experiments designed to provide new information on the structure and interactions of the NaK molecule. Specifically these experiments investigate 2(A)1Sigma +(upsilonA, J) + M → 1(b)3 pi0(upsilonb, J) + M collisional excitation transfers (where M is a collision partner), hyperfine structure of the NaK 1(b)3pi and 1(b)3pi0 ˜ 2(A)1Sigma+ spin-orbit interactions, and the structure and spectra of the NaK 43Sigma+ state, respectively. In this first experiment, populations of collisionally populated levels were recorded near the NaK 1(b)3pi0(upsilon =18, J = 44) ˜ 2(A)1Sigma+ (upsilon = 20, J = 44) center of spin-orbit perturbation. Our data indicate that population is transferred from the pumped level, 2(A) 1Sigma+(upsilon = 20, J = 49), directly to the surrounding "daughter" levels [1(b)3Sigma 0(upsilon =18, J = 45--48) and 2(A)1Sigma +(upsilon = 20, J = 45--48)]. The relative populations of the daughter levels appear anomalous, as their populations do not monotonically decrease for levels further away in energy from the pumped level. We have measured the hyperfine structure of mutually perturbing ro-vibrational levels of the 1(b)3pi0 and 2(A)1Sigma + states of the NaK molecule, using the PFOODR method with co-propagating lasers. Unperturbed 1(b)3pi0 levels are split into four hyperfine components by the Fermi contact interaction b FI·S. Mixing between the 1(b)3pi0 and 2(A)1Sigma + levels imparts hyperfine structure to the nominally singlet component, and reduces the hyperfine splitting of the nominally triplet component, of the perturbed levels. We determined a value for the Fermi constant, bF= (0.00989 +/- 0.00027) cm-1, and the magnitude of the electronic part of the 1(b)3pi 0 ˜ 2(A)1Sigma+ spin-orbit coupling, |Hel| = (15.65 +/- 0.14) cm-1 , from an analysis of the measured hyperfine splittings of the mixed singlet-triplet levels. High-resolution spectra have been observed for numerous vibrational-rotational levels (upsilon, N) of the 43Sigma + state of NaK. A potential curve was obtained from the data using the inverse perturbation approximation method. Measured bound-free emission, 43Sigma+ → 1(a)3Sigma +, was used to determine both the absolute vibrational numbering and the transition dipole moment function M(R). Each (upsilon, N) level is typically split into three sets of sublevels by the Fermi contact interaction bFI·S. Further splitting (of order 0.004 cm-1) has been attributed to the spin-rotation interaction gammaN·S. The values of bF that fit the data best are ˜(0.99 +/- 0.04) x 10-2 cm-1, with weak dependence on upsilon. The best fit values of gamma are in the range 1--6 x 10-4 cm-1 and depend strongly on upsilon.

Intracavity Laser Absorption Spectroscopy of Platinum Nitride in the Near Infrared

NASA Astrophysics Data System (ADS)

O'Brien, Leah C.; Womack, Kaitlin A.; O'Brien, James J.; Whittemore, Sean

2013-06-01

The (2,0) band of the A^{2}Σ^{-} - X^{2}Π_{1/2} electronic transition of PtN has been recorded using intracavity laser absorption spectroscopy. Transitions from ^{194}PtN, ^{195}PtN, and ^{196}PtN isotopologues are observed, as well as the nuclear hyperfine splitting due to ^{195}Pt with I=1/2. The results of the analysis will be presented and compared with ab initio calculations.

High-efficiency optical pumping of nuclear polarization in a GaAs quantum well

NASA Astrophysics Data System (ADS)

Mocek, R. W.; Korenev, V. L.; Bayer, M.; Kotur, M.; Dzhioev, R. I.; Tolmachev, D. O.; Cascio, G.; Kavokin, K. V.; Suter, D.

2017-11-01

The dynamic polarization of nuclear spins by photoexcited electrons is studied in a high quality GaAs/AlGaAs quantum well. We find a surprisingly high efficiency of the spin transfer from the electrons to the nuclei as reflected by a maximum nuclear field of 0.9 T in a tilted external magnetic field of 1 T strength only. This high efficiency is due to a low leakage of spin out of the polarized nuclear system, because mechanisms of spin relaxation other than the hyperfine interaction are strongly suppressed, leading to a long nuclear relaxation time of up to 1000 s. A key ingredient to that end is the low impurity concentration inside the heterostructure, while the electrostatic potential from charged impurities in the surrounding barriers becomes screened through illumination by which the spin relaxation time is increased compared to keeping the system in the dark. This finding indicates a strategy for obtaining high nuclear spin polarization as required for long-lasting carrier spin coherence.

Spectroscopy of the 1/2 2S → 3/2 2P transition in Yb ii: Isotope shifts, hyperfine splitting, and branching ratios

NASA Astrophysics Data System (ADS)

Feldker, T.; Fürst, H.; Ewald, N. V.; Joger, J.; Gerritsma, R.

2018-03-01

We report on spectroscopic results on the 1/2 2S → 3/2 2P transition in single trapped Yb+ ions. We measure the isotope shifts for all stable Yb+ isotopes except +173Yb, as well as the hyperfine splitting of the 3/2 2P state in +171Yb. Our results are in agreement with previous measurements but are a factor of 5-9 more precise. For the hyperfine constant A (3/2 2P)=875.4 (10 )MHz our results also agree with previous measurements but deviate significantly from theoretical predictions. We present experimental results on the branching ratios for the decay of the 3/2 2P state. We find branching fractions for the decay to the 3/2 2D state and 5/2 2D state of 0.17(1)% and 1.08(5)%, respectively, in rough agreement with theoretical predictions. Furthermore, we measured the isotope shifts of the 7/2 2F →1D[5/2 ] 5 /2 transition and determine the hyperfine structure constant for the 1D[5/2 ] 5 /2 state in +171Yb to be A (1D[5/2 ] 5 /2)=-107 (6 ) MHz .

Extending the electron spin coherence time of atomic hydrogen by dynamical decoupling.

PubMed

Mitrikas, George; Efthimiadou, Eleni K; Kordas, George

2014-02-14

We study the electron spin decoherence of encapsulated atomic hydrogen in octasilsesquioxane cages induced by the (1)H and (29)Si nuclear spin bath. By applying the Carr-Purcell-Meiboom-Gill (CPMG) pulse sequence we significantly suppress the low-frequency noise due to nuclear spin flip-flops up to the point where a maximum T2 = 56 μs is observed. Moreover, dynamical decoupling with the CPMG sequence reveals the existence of two other sources of decoherence: first, a classical magnetic field noise imposed by the (1)H nuclear spins of the cage organic substituents, which can be described by a virtual fluctuating magnetic field with the proton Larmor frequency, and second, decoherence due to anisotropic hyperfine coupling between the electron and the inner (29)Si spins of the cage.

133Cs-NMR Study on the Ground State of the Equilateral Triangular Spin Tube CsCrF4

NASA Astrophysics Data System (ADS)

Matsui, K.; Goto, T.; Manaka, H.; Miura, Y.

2018-03-01

We have investigated the hyperfine coupling between Cs and Cr on the S = 3/2 equilateral triangular spin tube CsCrF4, utilizing 133Cs-NMR. At paramagnetic state above 80 K, we have obtained spectra containing a single peak, which reflects the single crystallographic Cs site. From the temperature dependence of the peak shift and peak width, we evaluated effective values of the isotropic and the anisotropic part of hyperfine coupling. The latter was compared with the calculated dipole contribution. Using obtained parameters with assumed spin structure, we tried to reproduce the broadened spectrum in the ordered state at 2.0 K. The preliminary analysis shows the 120-degree structure does not accord with the observed spectra at the ordered state.

Mössbauer spectra of iron (III) sulfide particles

NASA Astrophysics Data System (ADS)

Kubono, I.; Nishida, N.; Kobayashi, Y.; Yamada, Y.

2017-11-01

Trivalent iron sulfide (Fe2 S 3) particles were synthesized using a modified polyol method. These particles exhibited a needle-like shape (diameter = 10-50 nm, length = 350-1000 nm) and generated a clear XRD pattern. Mössbauer spectra of the product showed a paramagnetic doublet at room temperature and distributed hyperfine magnetic splitting at low temperature. The Curie temperature of this material was determined to be approximately 60 K. The data suggest that the Fe2 S 3 had a structure similar to that of maghemite ( γ-Fe2 O 3) with a lattice constant of a = 10.6 Å. The XRD pattern calculated from this structure was in agreement with the experimental pattern and the calculated hyperfine magnetic field was also equivalent to that observed in the experimental Mössbauer spectrum.

In situ study of electric field controlled ion transport in the Fe/BaTiO3 interface

NASA Astrophysics Data System (ADS)

Merkel, D. G.; Bessas, D.; Bazsó, G.; Jafari, A.; Rüffer, R.; Chumakov, A. I.; Khanh, N. Q.; Sajti, Sz; Celse, J.-P.; Nagy, D. L.

2018-01-01

Electric field controlled ion transport and interface formation of iron thin films on a BaTiO3 substrate have been investigated by in situ nuclear resonance scattering and x-ray reflectometry techniques. At early stage of deposition, an iron-II oxide interface layer was observed. The hyperfine parameters of the interface layer were found insensitive to the evaporated layer thickness. When an electric field was applied during growth, a 10 Å increase of the nonmagnetic/magnetic thickness threshold and an extended magnetic transition region was measured compared to the case where no field was applied. The interface layer was found stable under this threshold when further evaporation occurred, contrary to the magnetic layer where the magnitude and orientation of the hyperfine magnetic field vary continuously. The obtained results of the growth mechanism and of the electric field effect of the Fe/BTO system will allow the design of novel applications by creating custom oxide/metallic nanopatterns using laterally inhomogeneous electric fields during sample preparation.

Transport-related triplet states and hyperfine couplings in organic tandem solar cells probed by pulsed electrically detected magnetic resonance spectroscopy

NASA Astrophysics Data System (ADS)

Kraffert, Felix; Bahro, Daniel; Meier, Christoph; Denne, Maximilian; Colsmann, Alexander; Behrends, Jan

2017-09-01

Tandem solar cells constitute the most successful organic photovoltaic devices with power conversion efficiencies comparable to thin-film silicon solar cells. Especially their high open-circuit voltage - only achievable by a well-adjusted layer stacking - leads to their high efficiencies. Nevertheless, the microscopic processes causing the lossless recombination of charge carriers within the recombination zone are not well understood yet. We show that advanced pulsed electrically detected magnetic resonance techniques such as electrically detected (ED)-Rabi nutation measurements and electrically detected hyperfine sublevel correlation (ED-HYSCORE) spectroscopy help to understand the role of triplet excitons in these microscopic processes. We investigate fully working miniaturised organic tandem solar cells and detect current-influencing doublet states in different layers as well as triplet excitons located on the fullerene-based acceptor. We apply ED-HYSCORE in order to study the nuclear spin environment of the relevant electron/hole spins and detect a significant amount of the low abundant 13C nuclei coupled to the observer spins.

Multinuclear Detection of Nuclear Spin Optical Rotation at Low Field.

PubMed

Zhu, Yue; Gao, Yuheng; Rodocker, Shane; Savukov, Igor; Hilty, Christian

2018-06-06

We describe the multinuclear detection of nuclear spin optical rotation (NSOR), an effect dependent on the hyperfine interaction between nuclear spins and electrons. Signals of 1 H and 19 F are discriminated by frequency in a single spectrum acquired at sub-millitesla field. The simultaneously acquired optical signal along with the nuclear magnetic resonance signal allows the calculation of the relative magnitude of the NSOR constants corresponding to different nuclei within the sample molecules. This is illustrated by a larger NSOR signal measured at the 19 F frequency despite a smaller corresponding spin concentration. Second, it is shown that heteronuclear J-coupling is observable in the NSOR signal, which can be used to retrieve chemical information. Multinuclear frequency and J resolution can localize optical signals in the molecule. Properties of electronic states at multiple sites in a molecule may therefore ultimately be determined by frequency-resolved NSOR spectroscopy at low field.

Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2005-09-01

It is demonstrated that the LYP correlation functional is not suited to be used for the calculation of electron spin resonance hyperfine structure (HFS) constants, nuclear magnetic resonance spin-spin coupling constants, magnetic, shieldings and other properties that require a balanced account of opposite- and equal-spin correlation, especially in the core region. In the case of the HFS constants of alkali atoms, LYP exaggerates opposite-spin correlation effects thus invoking too strong in-out correlation effects, an exaggerated spin-polarization pattern in the core shells of the atoms, and, consequently, too large HFS constants. Any correlation functional that provides a balanced account of opposite- and equal-spin correlation leads to improved HFS constants, which is proven by comparing results obtained with the LYP and the PW91 correlation functional. It is suggested that specific response properties are calculated with the PW91 rather than the LYP correlation functional.

Incommensurate to commensurate antiferromagnetism in CeRhAl 4 Si 2 : An Al 27 NMR study

DOE PAGES

Sakai, Hironori; Hattori, T.; Tokunaga, Y.; ...

2016-01-04

27Al nuclear magnetic resonance (NMR) experiments have been performed on a single crystal of CeRhAl 4Si 2, which is an antiferromagnetic Kondo-lattice compound with successive antiferromagnetic transitions of T N1 = 14 K and T N2 = 9 K at zero external field. In the paramagnetic state, the Knight shifts, quadrupolar frequency, and asymmetric parameter of electrical field gradient on the Al sites have been determined, which have local orthorhombic symmetry. The transferred hyperfine coupling constants are also determined. Here, analysis of the NMR spectra indicates that a commensurate antiferromagnetic structure exists below T N2, but an incommensurate modulation ofmore » antiferromagnetic moments is present in the antiferromagnetic state between T N1 and T N2. The spin-lattice relaxation rate suggests that the 4f electrons behave as local moments at temperatures above T N1.« less

Investigating the large deformation of the 5 /2+ isomeric state in 73Zn: An indicator for triaxiality

NASA Astrophysics Data System (ADS)

Yang, X. F.; Tsunoda, Y.; Babcock, C.; Billowes, J.; Bissell, M. L.; Blaum, K.; Cheal, B.; Flanagan, K. T.; Garcia Ruiz, R. F.; Gins, W.; Gorges, C.; Grob, L. K.; Heylen, H.; Kaufmann, S.; Kowalska, M.; Krämer, J.; Malbrunot-Ettenauer, S.; Neugart, R.; Neyens, G.; Nörtershäuser, W.; Otsuka, T.; Papuga, J.; Sánchez, R.; Wraith, C.; Xie, L.; Yordanov, D. T.

2018-04-01

Recently reported nuclear spins and moments of neutron-rich Zn isotopes measured at ISOLDE-CERN [C. Wraith et al., Phys. Lett. B 771, 385 (2017), 10.1016/j.physletb.2017.05.085] show an uncommon behavior of the isomeric state in 73Zn. Additional details relating to the measurement and analysis of the Znm73 hyperfine structure are addressed here to further support its spin-parity assignment 5 /2+ and to estimate its half-life. A systematic investigation of this 5 /2+ isomer indicates that significant collectivity appears due to proton/neutron E 2 excitations across the proton Z = 28 and neutron N = 50 shell gaps. This is confirmed by the good agreement of the observed quadrupole moments with large scale Monte Carlo shell model calculations. In addition, potential energy surface calculations in combination with T plots reveal a triaxial shape for this isomeric state.

An ESR study of the stable radical in a γ-irradiated single crystal of 17α-dydroxy-progesterone

NASA Astrophysics Data System (ADS)

Krzyminiewski, R.; Pietrzak, J.; Konopka, R.

1990-11-01

Electron spin resonance spectroscopy was used to investigate γ-radiation damage of 17α-hydroxy-progesterone molecules in a single crystal. Two types of radicals with different rates of recombination were observed and a definite structure was assigned to the specimen by analyzing the orientational variation of the spectra. The unpaired electron of the radical is delocalized in the 2 pz orbitals of the C(6), C(4) and C(3) atoms, giving rise to a hyperfine spectrum by interaction with two equivalent α-protons in positions 4 and 6 and with two non-equivalent β-protons attached to C(7). The hyperfine coupling tensors are reported, together with the g tensor of the radical. The presence of additional intermolecular interactions caused by hydrogen bonding between O(3) and HO(17) of two molecules does not change the type of radical (which is the same as the stable radical in a γ-irradiated single crystal of progesterone) but does increase the hyperfine coupling anisotropy.

57Fe Mössbauer study of unusual magnetic structure of multiferroic 3R-AgFeO2

NASA Astrophysics Data System (ADS)

Sobolev, A.; Rusakov, V.; Moskvin, A.; Gapochka, A.; Belik, A.; Glazkova, I.; Akulenko, A.; Demazeau, G.; Presniakov, I.

2017-07-01

We report new results of a 57Fe Mössbauer study of hyperfine magnetic interactions in the layered multiferroic 3R-AgFeO2 demonstrating two magnetic phase transitions at T N1 and T N2. The asymptotic value β *  ≈  0.34 for the critical exponent obtained from the temperature dependence of the hyperfine field H hf(T) at 57Fe the nuclei below T N1  ≈  14 K indicates that 3R-AgFeO2 shows quasi-3D critical behavior. The spectra just above T N1 (T N1  <  T  <  T  *  ≈  41 K) demonstrate a relaxation behavior due to critical spin fluctuations which indicates the occurrence of short-range correlations. At the intermediate temperature range, T N2  <  T  <  T N1, the 57Fe Mössbauer spectra are described in terms of collinear spin-density-waves (SDW) with the inclusion of many high-order harmonics, indicating that the real magnetic structure of the ferrite appears to be more complicated than a pure sinusoidally modulated SDW. Below T  <  T N2  ≈  9 K, the hyperfine field H hf reveals a large spatial anisotropy (ΔH anis  ≈  30 kOe) which is related with a local intra-cluster (FeO6) spin-dipole term that implies a conventional contribution of the polarized oxygen ions. We proposed a simple two-parametric formula to describe the dependence of H anis on the distortions of the (FeO6) clusters. Analysis of different mechanisms of spin and hyperfine interactions in 3R-AgFeO2 and its structural analogue CuFeO2 points to a specific role played by the topology of the exchange coupling and the oxygen polarization in the delafossite-like structures.

Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K.

PubMed

Mondal, Arobendo; Gaultois, Michael W; Pell, Andrew J; Iannuzzi, Marcella; Grey, Clare P; Hutter, Jürg; Kaupp, Martin

2018-01-09

Large-scale computations of nuclear magnetic resonance (NMR) shifts for extended paramagnetic solids (pNMR) are reported using the highly efficient Gaussian-augmented plane-wave implementation of the CP2K code. Combining hyperfine couplings obtained with hybrid functionals with g-tensors and orbital shieldings computed using gradient-corrected functionals, contact, pseudocontact, and orbital-shift contributions to pNMR shifts are accessible. Due to the efficient and highly parallel performance of CP2K, a wide variety of materials with large unit cells can be studied with extended Gaussian basis sets. Validation of various approaches for the different contributions to pNMR shifts is done first for molecules in a large supercell in comparison with typical quantum-chemical codes. This is then extended to a detailed study of g-tensors for extended solid transition-metal fluorides and for a series of complex lithium vanadium phosphates. Finally, lithium pNMR shifts are computed for Li 3 V 2 (PO 4 ) 3 , for which detailed experimental data are available. This has allowed an in-depth study of different approaches (e.g., full periodic versus incremental cluster computations of g-tensors and different functionals and basis sets for hyperfine computations) as well as a thorough analysis of the different contributions to the pNMR shifts. This study paves the way for a more-widespread computational treatment of NMR shifts for paramagnetic materials.

Paramagnetic species on catalytic surfaces--DFT investigations into structure sensitivity of the hyperfine coupling constants.

PubMed

Sojka, Zbigniew; Pietrzyk, Piotr

2004-05-01

Structure sensitivity of the hyperfine coupling constants was investigated by means of DFT calculations for selected surface paramagnetic species. A *CH2OH radical trapped on silica and intrazeolite copper nitrosyl adducts encaged in ZSM-5 were taken as the examples. The surface of amorphous silica was modeled with a [Si5O8H10] cluster, whereas the zeolite hosting sites were epitomized by [Si4AlO5(OH)10]- cluster. Three different coordination modes of the *CH2OH radical were considered and the isotropic 13C and 1H hyperfine constants of the resultant van der Waals complexes, calculated with B3LYP/6-311G(d), were discussed in terms of the angular deformations caused by hydrogen bonds with the cluster. The magnetic parameters of the eta1-N[CuNO]11 and eta1-O[CuNO]11 linkage isomers were calculated at the BPW91/LanL2DZ and 6-311G(df) level. For the most stable eta1-N adduct a clear dependence of the spin density distribution within the Cu-NO moiety on changes in the Cu-N-O angle and the Cu-N bond distance was observed and accounted for by varying spin polarization and delocalization contributions.

Nuclear spin circular dichroism.

PubMed

Vaara, Juha; Rizzo, Antonio; Kauczor, Joanna; Norman, Patrick; Coriani, Sonia

2014-04-07

Recent years have witnessed a growing interest in magneto-optic spectroscopy techniques that use nuclear magnetization as the source of the magnetic field. Here we present a formulation of magnetic circular dichroism (CD) due to magnetically polarized nuclei, nuclear spin-induced CD (NSCD), in molecules. The NSCD ellipticity and nuclear spin-induced optical rotation (NSOR) angle correspond to the real and imaginary parts, respectively, of (complex) quadratic response functions involving the dynamic second-order interaction of the electron system with the linearly polarized light beam, as well as the static magnetic hyperfine interaction. Using the complex polarization propagator framework, NSCD and NSOR signals are obtained at frequencies in the vicinity of optical excitations. Hartree-Fock and density-functional theory calculations on relatively small model systems, ethene, benzene, and 1,4-benzoquinone, demonstrate the feasibility of the method for obtaining relatively strong nuclear spin-induced ellipticity and optical rotation signals. Comparison of the proton and carbon-13 signals of ethanol reveals that these resonant phenomena facilitate chemical resolution between non-equivalent nuclei in magneto-optic spectra.

Hubert: Software for efficient analysis of in-situ nuclear forward scattering experiments

NASA Astrophysics Data System (ADS)

Vrba, Vlastimil; Procházka, Vít; Smrčka, David; Miglierini, Marcel

2016-10-01

Combination of short data acquisition time and local investigation of a solid state through hyperfine parameters makes nuclear forward scattering (NFS) a unique experimental technique for investigation of fast processes. However, the total number of acquired NFS time spectra may be very high. Therefore an efficient way of the data evaluation is needed. In this paper we report the development of Hubert software package as a response to the rapidly developing field of in-situ NFS experiments. Hubert offers several useful features for data files processing and could significantly shorten the evaluation time by using a simple connection between the neighboring time spectra through their input and output parameter values.

A dynamic nuclear polarization strategy for multi-dimensional Earth's field NMR spectroscopy.

PubMed

Halse, Meghan E; Callaghan, Paul T

2008-12-01

Dynamic nuclear polarization (DNP) is introduced as a powerful tool for polarization enhancement in multi-dimensional Earth's field NMR spectroscopy. Maximum polarization enhancements, relative to thermal equilibrium in the Earth's magnetic field, are calculated theoretically and compared to the more traditional prepolarization approach for NMR sensitivity enhancement at ultra-low fields. Signal enhancement factors on the order of 3000 are demonstrated experimentally using DNP with a nitroxide free radical, TEMPO, which contains an unpaired electron which is strongly coupled to a neighboring (14)N nucleus via the hyperfine interaction. A high-quality 2D (19)F-(1)H COSY spectrum acquired in the Earth's magnetic field with DNP enhancement is presented and compared to simulation.

Recent trends in precision measurements of atomic and nuclear properties with lasers and ion traps

NASA Astrophysics Data System (ADS)

Block, Michael

2017-11-01

The X. international workshop on "Application of Lasers and Storage Devices in Atomic Nuclei Research" took place in Poznan in May 2016. It addressed the latest experimental and theoretical achievements in laser and ion trap-based investigations of radionuclides, highly charged ions and antiprotons. The precise determination of atomic and nuclear properties provides a stringent benchmark for theoretical models and eventually leads to a better understanding of the underlying fundamental interactions and symmetries. This article addresses some general trends in this field and highlights select recent achievements presented at the workshop. Many of these are covered in more detail within the individual contributions to this special issue of Hyperfine Interactions.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Modi, K. B., E-mail: kunalbmodi2003@yahoo.com; Raval, P. Y.; Dulera, S. V.

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.

THE HYPERFINE STRUCTURE OF THE ROTATIONAL SPECTRUM OF HDO AND ITS EXTENSION TO THE THz REGION: ACCURATE REST FREQUENCIES AND SPECTROSCOPIC PARAMETERS FOR ASTROPHYSICAL OBSERVATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cazzoli, Gabriele; Lattanzi, Valerio; Puzzarini, Cristina

2015-06-10

The rotational spectrum of the mono-deuterated isotopologue of water, HD{sup 16}O, has been investigated in the millimeter- and submillimeter-wave frequency regions, up to 1.6 THz. The Lamb-dip technique has been exploited to obtain sub-Doppler resolution and to resolve the hyperfine (hf) structure due to the deuterium and hydrogen nuclei, thus enabling the accurate determination of the corresponding hf parameters. Their experimental determination has been supported by high-level quantum-chemical calculations. The Lamb-dip measurements have been supplemented by Doppler-limited measurements (weak high-J and high-frequency transitions) in order to extend the predictive capability of the available spectroscopic constants. The possibility of resolving hfmore » splittings in astronomical spectra has been discussed.« less

Electron paramagnetic resonance study of radiation-induced paramagnetic centers in succinic anhydride single crystal

NASA Astrophysics Data System (ADS)

Caliskan, Betul; Caliskan, Ali Cengiz; Er, Emine

2017-09-01

Succinic anhydride single crystals were exposed to 60Co-gamma irradiation at room temperature. The irradiated single crystals were investigated at 125 K by Electron Paramagnetic Resonance (EPR) Spectroscopy. The investigation of EPR spectra of irradiated single crystals of succinic anhydride showed the presence of two succinic anhydride anion radicals. The anion radicals observed in gamma-irradiated succinic anhydride single crystal were created by the scission of the carbon-oxygen double bond. The structure of EPR spectra demonstrated that the hyperfine splittings arise from the same radical species. The reduction of succinic anhydride was identified which is formed by the addition of an electron to oxygen of the Csbnd O bond. The g values, the hyperfine structure constants and direction cosines of the radiation damage centers observed in succinic anhydride single crystal were obtained.

Correlation effects in fcc-Fe(x)Ni(1-x) alloys investigated by means of the KKR-CPA.

PubMed

Minár, J; Mankovsky, S; Šipr, O; Benea, D; Ebert, H

2014-07-09

The electronic structure and magnetic properties of the disordered alloy system fcc-FexNi1-x (fcc: face centered cubic) have been investigated by means of the KKR-CPA (Korringa-Kohn-Rostoker coherent potential approximation) band structure method. To investigate the impact of correlation effects, the calculations have been performed on the basis of the LSDA (local spin density approximation), the LSDA + U as well as the LSDA + DMFT (dynamical mean field theory). It turned out that the inclusion of correlation effects hardly changed the spin magnetic moments and the related hyperfine fields. The spin-orbit induced orbital magnetic moments and hyperfine fields, on the other hand, show a pronounced and element-specific enhancement. These findings are in full accordance with the results of a recent experimental study.

Hyperfine structure of atomic fluorine (F I)

NASA Astrophysics Data System (ADS)

Huo, Xiaoxue; Deng, Lunhua; Windholz, L.; Mu, Xiuli; Wang, Hailing

2018-01-01

A high resolution absorption spectrum of neutral fluorine(F I) was observed around 800 nm using concentration modulation absorption spectroscopy with a tunable Ti : Sapphire laser. The fluorine atoms were produced by discharging the mixed gases of helium and sulfur hexafluoride (SF6) in a glass tube. Thirty four hyperfine structure (hfs) resolved transitions were analyzed to obtain 23 magnetic dipole hfs constants A for 2p4(3P)3s, 2p4(3P)3p and 2p4(3P)3d configurations. The hfs constants in 2p4(3P)3s and 2p4(3P)3p configurations were compared with those obtained from experiments and calculations. Fifteen constants in 2p4(3P)3d configuration were reported - to our knowledge - for the first time.

Structural and electronic studies of metal carbide clusterfullerene Sc2C2@Cs-C72

NASA Astrophysics Data System (ADS)

Feng, Yongqiang; Wang, Taishan; Wu, Jingyi; Feng, Lai; Xiang, Junfeng; Ma, Yihan; Zhang, Zhuxia; Jiang, Li; Shu, Chunying; Wang, Chunru

2013-07-01

We present a metal carbide clusterfullerene Sc2C2@Cs(10528)-C72, whose structure has been baffling for many years. A motional endohedral Sc2C2 cluster, special molecule geometry and electronic structure were found in Sc2C2@Cs(10528)-C72. The paramagnetic Sc2C2@Cs-C72 anion radical was successfully prepared by a chemical reduction method and hyperfine couplings in the ESR spectrum were observed.We present a metal carbide clusterfullerene Sc2C2@Cs(10528)-C72, whose structure has been baffling for many years. A motional endohedral Sc2C2 cluster, special molecule geometry and electronic structure were found in Sc2C2@Cs(10528)-C72. The paramagnetic Sc2C2@Cs-C72 anion radical was successfully prepared by a chemical reduction method and hyperfine couplings in the ESR spectrum were observed. Electronic supplementary information (ESI) available: Experimental details, HPLC chromatogram, and DFT calculations. CCDC 917712. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c3nr01739g

Hyperfine Fields of 181Ta in UFe4Al8

NASA Astrophysics Data System (ADS)

Marques, J. G.; Barradas, N. P.; Alves, E.; Ramos, A. R.; Gonçalves, A. P.; da Silva, M. F.; Soares, J. C.

2001-11-01

The γ γ Perturbed Angular Correlation technique was used to study the hyperfine interaction of 181Ta at the Hf site(s) in UFe4Al8 at room temperature and 12 K. The data at room temperature are well described by two electric field gradients, while at low temperature two combined hyperfine interactions have to be considered, one with the magnetic hyperfine field collinear with the c-axis and another with the magnetic hyperfine field in the basal plane. The results are compared with previous Mössbauer and neutron diffraction experiments and the lattice site of Hf is discussed.

ESR Detection of optical dynamic nuclear polarization in GaAs/Al{sub x}Ga{sub 1-x}As quantum wells at unity filling factor in the quantum Hall effect

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vitkalov, Sergey A.; Bowers, C. Russell; Simmons, Jerry A.

2000-02-15

This paper presents a study of the enhancement of the Zeeman energy of two-dimensional (2D) conduction electrons near the {nu}=1 filling factor of the quantum Hall effect by optical dynamic nuclear polarization. The change in the Zeeman energy is determined from the Overhauser shift of the transport detected electron spin resonance in GaAs/Al{sub x}Ga{sub 1-x}As multiquantum wells. In a separate experiment the NMR signal enhancement factor is obtained by radio frequency detected nuclear magnetic resonance under similar conditions in the same sample. These measurements afford an estimation of the hyperfine coupling constant between the nuclei and 2D conduction electrons. (c)more » 2000 The American Physical Society.« less

Muon contact hyperfine field in metals: A DFT calculation

NASA Astrophysics Data System (ADS)

Onuorah, Ifeanyi John; Bonfà, Pietro; De Renzi, Roberto

2018-05-01

In positive muon spin rotation and relaxation spectroscopy it is becoming customary to take advantage of density functional theory (DFT) based computational methods to aid the experimental data analysis. DFT-aided muon site determination is especially useful for measurements performed in magnetic materials, where large contact hyperfine interactions may arise. Here we present a systematic analysis of the accuracy of the ab initio estimation of muon's hyperfine contact field on elemental transition metals, performing state-of-the-art spin-polarized plane-wave DFT and using the projector-augmented pseudopotential approach, which allows one to include the core state effects due to the spin ordering. We further validate this method in not-so-simple, noncentrosymmetric metallic compounds, presently of topical interest for their spiral magnetic structure giving rise to skyrmion phases, such as MnSi and MnGe. The calculated hyperfine fields agree with experimental values in all cases, provided the spontaneous spin magnetization of the metal is well reproduced within the approach. To overcome the known limits of the conventional mean-field approximation of DFT on itinerant magnets, we adopt the so-called reduced Stoner theory [L. Ortenzi et al., Phys. Rev. B 86, 064437 (2012), 10.1103/PhysRevB.86.064437]. We establish the accuracy of the estimated muon contact field in metallic compounds with DFT and our results show improved agreement with experiments compared to those of earlier publications.

Zero Quantum Coherence in a Series of Covalent Spin-Correlated Radical Pairs.

PubMed

Nelson, Jordan N; Krzyaniak, Matthew D; Horwitz, Noah E; Rugg, Brandon K; Phelan, Brian T; Wasielewski, Michael R

2017-03-23

Photoinitiated subnanosecond electron transfer within covalently linked electron donor-acceptor molecules can result in the formation of a spin-correlated radical pair (SCRP) with a well-defined initial singlet spin configuration. Subsequent coherent mixing between the SCRP singlet and triplet m s = 0 spin states, the so-called zero quantum coherence (ZQC), is of potential interest in quantum information processing applications because the ZQC can be probed using pulse electron paramagnetic resonance (pulse-EPR) techniques. Here, pulse-EPR spectroscopy is utilized to examine the ZQC oscillation frequencies and ZQC dephasing in three structurally well-defined D-A systems. While transitions between the singlet and triplet m s = 0 spin states are formally forbidden (Δm s = 0), they can be addressed using specific microwave pulse turning angles to map information from the ZQC onto observable single quantum coherences. In addition, by using structural variations to tune the singlet-triplet energy gap, the ZQC frequencies determined for this series of molecules indicate a stronger dependence on the electronic g-factor than on electron-nuclear hyperfine interactions.

Infrared and far-infrared laser magnetic resonance spectroscopy of the GeH radical - Determination of ground state parameters

NASA Technical Reports Server (NTRS)

Brown, J. M.; Evenson, K. M.; Sears, T. J.

1985-01-01

The GeH radical has been detected in its ground 2 Pi state in the gas phase reaction of fluorine atoms with GeH4 by laser magnetic resonance techniques. Rotational transitions within both 2 Pi 1/2 and 2 Pi 3/2 manifolds have been observed at far-infrared wavelengths and rotational transitions between the two fine structure components have been detected at infrared wavelengths (10 microns). Signals have been observed for all five naturally occurring isotopes of germanium. Nuclear hyperfine structure for H-1 and Ge-73 has also been observed. The data for the dominant isotope (/Ge-74/H) have been fitted to within experimental error by an effective Hamiltonian to give a set of molecular parameters for the X 2 Pi state which is very nearly complete. In addition, the dipole moment of GeH in its ground state has been estimated from the relative intensities of electric and magnetic dipole transitions in the 10 micron spectrum to be 1.24(+ or - 0.10) D.

Nuclear-spin optical rotation in xenon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Savukov, Igor Mykhaylovich

We report that the nuclear-spin optical rotation (NSOR) effect, which has potential applications in correlated nuclear-spin-resonance optical spectroscopy, has previously been explored experimentally and theoretically in liquid Xe. Calculations of the Xe NSOR constant are very challenging because the result is sensitive to correlations, relativistic effects, and the choice of basis, with strong cancellation between contributions from lowest and remaining states. The relativistic configuration-interaction many-body-theory approach, presented here, is promising because this approach has been successful in predicting various properties of noble-gas atoms, such as energies, oscillator strengths (OSs), Verdet constants, and photoionization cross sections. However, correlations become stronger alongmore » the sequence of noble-gas atoms and the theoretical accuracy in Xe is not as high as, for example, in neon and argon. To improve the accuracy of the Xe Verdet and NSOR constants, which are calculated as explicit sums over the excited states, theoretical values for the several lowest levels are replaced with empirical values of energies, OSs, and hyperfine structure constants. We found that the Xe Verdet constant is in excellent agreement with accurate measurements. To take into account liquid effects, empirical data for energy shifts were also used to correct the NSOR constant. In conclusion, the resulting Xe NSOR constant is in a good agreement with experiment, although the liquid-state effect is treated quite approximately.« less

Nuclear-spin optical rotation in xenon

DOE PAGES

Savukov, Igor Mykhaylovich

2015-10-29

We report that the nuclear-spin optical rotation (NSOR) effect, which has potential applications in correlated nuclear-spin-resonance optical spectroscopy, has previously been explored experimentally and theoretically in liquid Xe. Calculations of the Xe NSOR constant are very challenging because the result is sensitive to correlations, relativistic effects, and the choice of basis, with strong cancellation between contributions from lowest and remaining states. The relativistic configuration-interaction many-body-theory approach, presented here, is promising because this approach has been successful in predicting various properties of noble-gas atoms, such as energies, oscillator strengths (OSs), Verdet constants, and photoionization cross sections. However, correlations become stronger alongmore » the sequence of noble-gas atoms and the theoretical accuracy in Xe is not as high as, for example, in neon and argon. To improve the accuracy of the Xe Verdet and NSOR constants, which are calculated as explicit sums over the excited states, theoretical values for the several lowest levels are replaced with empirical values of energies, OSs, and hyperfine structure constants. We found that the Xe Verdet constant is in excellent agreement with accurate measurements. To take into account liquid effects, empirical data for energy shifts were also used to correct the NSOR constant. In conclusion, the resulting Xe NSOR constant is in a good agreement with experiment, although the liquid-state effect is treated quite approximately.« less

Curie-type paramagnetic NMR relaxation in the aqueous solution of Ni(II).

PubMed

Mareš, Jiří; Hanni, Matti; Lantto, Perttu; Lounila, Juhani; Vaara, Juha

2014-04-21

Ni(2+)(aq) has been used for many decades as a model system for paramagnetic nuclear magnetic resonance (pNMR) relaxation studies. More recently, its magnetic properties and also nuclear magnetic relaxation rates have been studied computationally. We have calculated electron paramagnetic resonance and NMR parameters using quantum-mechanical (QM) computation of molecular dynamics snapshots, obtained using a polarizable empirical force field. Statistical averages of hyperfine coupling, g- and zero-field splitting tensors, as well as the pNMR shielding terms, are compared to the available experimental and computational data. In accordance with our previous work, the isotropic hyperfine coupling as well as nuclear shielding values agree well with experimental measurements for the (17)O nuclei of water molecules in the first solvation shell of the nickel ion, whereas larger deviations are found for (1)H centers. We report, for the first time, the Curie-type contribution to the pNMR relaxation rate using QM calculations together with Redfield relaxation theory. The Curie relaxation mechanism is analogous to chemical shift anisotropy relaxation, well-known in diamagnetic NMR. Due to the predominance of other types of paramagnetic relaxation mechanisms for this system, it is possible to extract the Curie term only computationally. The Curie mechanism alone would result in around 16 and 20 s(-1) of relaxation rates (R1 and R2 respectively) for the (1)H nuclei of water molecules bonded to the Ni(2+) center, in a magnetic field of 11.7 T. The corresponding (17)O relaxation rates are around 33 and 38 s(-1). We also report the Curie contribution to the relaxation rate for molecules beyond the first solvation shell in a 1 M solution of Ni(2+) in water.

Electrical detection of proton-spin motion in a polymer device at room temperature

NASA Astrophysics Data System (ADS)

Boehme, Christoph

With the emergence of spintronics concepts based on organic semiconductors there has been renewed interest in the role of both, electron as well as nuclear spin states for the magneto-optoelectronic properties of these materials. In spite of decades of research on these molecular systems, there is still much need for an understanding of some of the fundamental properties of spin-controlled charge carrier transport and recombination processes. This presentation focuses on mechanisms that allow proton spin states to influence electronic transition rates in organic semiconductors. Remarkably, even at low-magnetic field conditions and room temperature, nuclear spin states with energy splittings orders of magnitude below thermal energies are able to influence observables like magnetoresistance and fluorescence. While proton spins couple to charge carrier spins via hyperfine interaction, there has been considerable debate about the nature of the electronic processes that are highly susceptible to these weak hyperfine fields. Here, experiments are presented which show how the magnetic resonant manipulation of electron and nuclear spin states in a π-conjugated polymer device causes changes of the device current. The experiments confirm the extraordinary sensitivity of electronic transitions to very weak magnetic field changes and underscore the potential significance of spin-selection rules for highly sensitive absolute magnetic fields sensor concepts. However, the relevance of these magnetic-field sensitive spin-dependent electron transitions is not just limited to semiconductor materials but also radical pair chemistry and even avian magnetoreceptors This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award #DE-SC0000909. The Utah NSF - MRSEC program #DMR 1121252 is acknowledged for instrumentation support.

Evidence for Nuclear Tensor Polarization of Deuterium Molecules in Storage Cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

van den Brand, J.; Bulten, H.; Zhou, Z.

1997-02-01

Deuterium molecules were obtained by recombination, on a copper surface, of deuterium atoms prepared in specific hyperfine states. The molecules were stored for about 5ms in an open-ended cylindrical cell, placed in a 23mT magnetic field, and their tensor polarization was measured by elastic scattering of 704MeV electrons. The results of the measurements are consistent with the deuterium molecules retaining the tensor polarization of the initial atoms. {copyright} {ital 1997} {ital The American Physical Society}

High-resolution molecular-beam spectroscopy of NaCN and Na 13CN

NASA Astrophysics Data System (ADS)

van Vaals, J. J.; Meerts, W. Leo; Dymanus, A.

The sodium cyanide molecule was studied by molecular-beam electric-resonance spectroscopy in the microwave region. We used the seeded-beam technique to produce a supersonic beam with strong translational, rotational and vibrational cooling. In the frequency range 9.5-40 GHz we observed and identified for NaCN 186 and for Na 13CN 107 hyperfine transitions in 20 and 16 rotational transitions, respectively, all in the ground vibrational state. The rotational, the five quartic and three sextic centrifugal distortion constants of NaCN are: A″ = 57921.954(7) MHz; B″ = 8369.312(2) MHz, C″ = 7272.712(2) MHz. All quadrupole and several spin-rotation coupling constants for the hyperfine interaction were evaluated. The quadrupole coupling constants (in MHz) for NaCN are: eQq12(Na) = -5.344(5), eQq12 = 2.397(7). eQq12(N) = 2.148(4), eQq12(N) = -4.142(5). From these constants and those of Na 13CN we have determined the principal components of the quadrupole coupling tensor for potassium and nitrogen. The structure of sodium cyanide evaluated from the rotational constants of NaCN and Na 13CN was found to be T shaped, similar to the structure of KCN but completely different from the linear isocyanide configuration of LiNC. The effective structural parameters for sodium cyanide in the ground vibrational state are: rCN = 1.170(4) Å, rNaC = 2.379(15) Å, rN12N = 2.233(15) Å, in gratifying agreement with ab initio calculations. Both the geometrical structure and the hyperfine coupling justify the conclusion that the CN group in gaseous sodium cyanide approximately can be considered as a free CN - ion.

Full hyperfine structure analysis of singly ionized molybdenum

NASA Astrophysics Data System (ADS)

Bouazza, Safa

2017-03-01

For a first time a parametric study of hyperfine structure of Mo II configuration levels is presented. The newly measured A and B hyperfine structure (hfs) constants values of Mo II 4d5, 4d45s and 4d35s2 configuration levels, for both 95 and 97 isotopes, using Fast-ion-beam laser-induced fluorescence spectroscopy [1] are gathered with other few data available in literature. A fitting procedure of an isolated set of these three lowest even-parity configuration levels has been performed by taking into account second-order of perturbation theory including the effects of closed shell-open shell excitations. Moreover the same study was done for Mo II odd-parity levels; for both parities two sets of fine structure parameters as well as the leading eigenvector percentages of levels and Landé-factor gJ, relevant for this paper are given. We present also predicted singlet, triplet and quintet positions of missing experimental levels up to 85000 cm-1. The single-electron hfs parameter values were extracted in their entirety for 97Mo II and for 95Mo II: for instance for 95Mo II, a4d 01 =-133.37 MHz and a5p 01 =-160.25 MHz for 4d45p; a4d 01 =-140.84 MHz, a5p 01 =-170.18 MHz and a5s 10 =-2898 MHz for 4d35s5p; a5s 10 =-2529 (2) MHz and a4d 01 =-135.17 (0.44) MHz for the 4d45s. These parameter values were analysed and compared with diverse ab-initio calculations. We closed this work with giving predicted values of magnetic dipole and electric quadrupole hfs constants of all known levels, whose splitting are not yet measured.

Hydrogen bond network around the semiquinone of the secondary quinone acceptor Q(B) in bacterial photosynthetic reaction centers.

PubMed

Taguchi, Alexander T; O'Malley, Patrick J; Wraight, Colin A; Dikanov, Sergei A

2015-05-07

By utilizing a combined pulsed EPR and DFT approach, the high-resolution structure of the QB site semiquinone (SQB) was determined. The development of such a technique is crucial toward an understanding of protein-bound semiquinones on the structural level, as (i) membrane protein crystallography typically results in low resolution structures, and (ii) obtaining protein crystals in the semiquinone form is rarely feasible. The SQB hydrogen bond network was investigated with Q- (∼34 GHz) and X-band (∼9.7 GHz) pulsed EPR spectroscopy on fully deuterated reactions centers from Rhodobacter sphaeroides. Simulations in the SQB g-tensor reference frame provided the principal values and directions of the H-bond proton hyperfine tensors. Three protons were detected, one with an anisotropic tensor component, T = 4.6 MHz, assigned to the histidine NδH of His-L190, and two others with similar anisotropic constants T = 3.2 and 3.0 MHz assigned to the peptide NpH of Gly-L225 and Ile-L224, respectively. Despite the strong similarity in the peptide couplings, all hyperfine tensors were resolved in the Q-band ENDOR spectra. The Euler angles describing the series of rotations that bring the hyperfine tensors into the SQB g-tensor reference frame were obtained by least-squares fitting of the spectral simulations to the ENDOR data. These Euler angles show the locations of the hydrogen bonded protons with respect to the semiquinone. Our geometry optimized model of SQB used in previous DFT work is in strong agreement with the angular constraints from the spectral simulations, providing the foundation for future joint pulsed EPR and DFT semiquinone structural determinations in other proteins.

Hyperfine spin interactions between polarons and nuclei in organic light emitting diodes: Magneto-EL measurements

NASA Astrophysics Data System (ADS)

Crooker, S. A.; Kelley, M. R.; Martinez, N.; Nie, W.; Mohite, A. D.; Smith, D. L.; Tretiak, S.; Ruden, P. P.

2014-03-01

Considerable attention in recent years has focused on the effects of applied magnetic fields on the conductance, photocurrent, electroluminescence (EL), and photoluminescence of nominally nonmagnetic organic semiconductor materials and devices. These magnetic field effects have proven useful in revealing the underlying physical mechanisms and relevant spin interactions that influence the electrical and optical properties in these organic systems (e.g., hyperfine coupling, exchange interactions, and spin-orbit coupling). Here we study the field-dependent properties of organic light-emitting diode (OLEDs) based on MTDATA/LiF/Bphen layered structures, in which exciplex recombination at the interface dominates the EL spectra. Small applied magnetic fields (~10 mT) are found to boost the net EL yield by up to 10%, due to a suppression of the mixing between singlet and triplet polaron pairs which, in turn, arises from hyperfine spin coupling of the polarons to the underlying nuclei of the host molecules. We discuss the dependence of these field-induced effects on the LiF barrier thickness, device bias, and on the orientation of the applied magnetic field, as well as the mechanisms responsible.

Assignment of selected hyperfine proton NMR resonances in the met forms of Glycera dibranchiata monomer hemoglobins and comparisons with sperm whale metmyoglobin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Constantinidis, I.; Satterlee, J.D.; Pandey, R.K.

1988-04-19

This work indicates a high degree of purity for our preparations of all three of the primary Glycera dibranchiata monomer hemoglobins and details assignments of the heme methyl and vinyl protons in the hyperfine shift region of the ferric (aquo.) protein forms. The assignments were carried out by reconstituting the apoproteins of each component with selectively deuteriated hemes. The results indicate that even though the individual component preparations consist of essentially a single protein, the proton NMR spectra indicate spectroscopic heterogeneity. Evidence is presented for identification and classification of major and minor protein forms that are present in solutions ofmore » each component. Finally, in contrast to previous results, a detailed analysis of the proton hyperfine shift patterns of the major and minor forms of each component, in comparison to the major and minor forms of metmyoglobin, leads to the conclusions that the corresponding forms of the proteins from each species have strikingly similar heme-globin contacts and display nearly identical heme electronic structures and coordination numbers.« less

Toward laser cooling and trapping lanthanum ions

NASA Astrophysics Data System (ADS)

Olmschenk, Steven; Banner, Patrick; Hankes, Jessie; Nelson, Amanda

2017-04-01

Trapped atomic ions are a leading candidate for applications in quantum information. For scalability and applications in quantum communication, it would be advantageous to interface ions with telecom light. We present progress toward laser cooling doubly-ionized lanthanum, which should require only infrared, telecom-compatible light. Since the hyperfine structure of this ion has not been measured, we are using optogalavanic spectroscopy in a hollow cathode lamp to measure the hyperfine spectrum of transitions in lanthanum. Using laser ablation to directly produce ions from a solid target, we laser cool and trap barium ions, and explore extending this technique to lanthanum ions. This research is supported by the Army Research Office, Research Corporation for Science Advancement, and Denison University.

High Resolution Direct Frequency Comb Spectroscopy of Vinyl Bromide (C_2H_3Br) and Nitromethane (CH_3NO_2) in the CH Stretch Region

NASA Astrophysics Data System (ADS)

Changala, Bryan; Spaun, Ben; Patterson, David; Ye, Jun

2016-06-01

We present high resolution rovibrational spectra of buffer gas cooled vinyl bromide (C_2H_3Br) and nitromethane (CH_3NO_2) in the 3 μm CH stretch region, acquired via cavity-enhanced direct frequency comb absorption spectroscopy. The ˜10 K translational and rotational temperatures of the molecular gas, as well as the narrow linewidth of the frequency comb, yield well resolved rotational structure, isotope shifts, and nuclear hyperfine splittings. Given the wide bandwidth of the light source and the long path length of the enhancement cavity, we measure entire vibrational bands in a single shot with high signal-to-noise ratios. We discuss spectra of the entire fundamental CH stretch manifolds of both C_2H_3Br and CH_3NO_2, which provide contrasting examples of rovibrational structure of rigid and non-rigid systems. C_2H_3Br is a relatively normal asymmetric top, exhibiting local perturbations to its rotational structure. Conversely, CH_3NO_2 contains an essentially unhindered methyl rotor. Of particular interest are its quasi-degenerate asymmetric CH stretch modes. Here, one must consider multiple couplings between torsional, rotational, and vibrational angular momentum, leading to qualitatively new level patterns and structure.

Persistent Optical Nuclear Spin Narrowing in a Singly Charged InAs Quantum Dot

DTIC Science & Technology

2012-02-01

explained in terms of an anisotropic hyperfine coupling between the hole spin and the nuclear spins. © 2012 Optical Society of America OCIS codes: 300.6250...February 2012 / J. Opt. Soc. Am. B A121 where γs (γt) is the spin (trion) dephasing rate, χ is half the pump Rabi frequency ΩR (ΩR # μEℏ , where μ is...probe ab- sorption at the dark state dip (αdip) and the Rabi sideband (αpeak): αdip # α0 χ2γs & γt$γ2s% χ4 & 2χ2γtγs & γ2t γ2s ; (11) αpeak # α0 χ2γs

Spin disorder in maghemite nanoparticles investigated using polarized neutrons and nuclear resonant scattering

NASA Astrophysics Data System (ADS)

Herlitschke, M.; Disch, S.; Sergueev, I.; Schlage, K.; Wetterskog, E.; Bergström, L.; Hermann, R. P.

2016-04-01

The manuscript reports the investigation of spin disorder in maghemite nanoparticles of different shape by a combination of polarized small-angle neutron scattering (SANSPOL) and nuclear forward scattering (NFS) techniques. Both methods are sensitive to magnetization on the nanoscale. SANSPOL allows for investigation of the particle morphology and spatial magnetization distribution and NFS extends this nanoscale information to the atomic scale, namely the orientation of the hyperfine field experienced by the iron nuclei. The studied nanospheres and nanocubes with diameters of 7.4 nm and 10.6 nm, respectively, exhibit a significant spin disorder. This effect leads to a reduction of the magnetization to 44% and 58% of the theoretical maghemite bulk value, observed consistently by both techniques.

Monovacancy paramagnetism in neutron-irradiated graphite probed by 13C NMR

NASA Astrophysics Data System (ADS)

Zhang, Z. T.; Xu, C.; Dmytriieva, D.; Molatta, S.; Wosnitza, J.; Wang, Y. T.; Helm, M.; Zhou, Shengqiang; Kühne, H.

2017-11-01

We report on the magnetic properties of monovacancy defects in neutron-irradiated graphite, probed by 13C nuclear magnetic resonance spectroscopy. The bulk paramagnetism of the defect moments is revealed by the temperature dependence of the NMR frequency shift and spectral linewidth, both of which follow a Curie behavior, in agreement with measurements of the macroscopic magnetization. Compared to pristine graphite, the fluctuating hyperfine fields generated by the defect moments lead to an enhancement of the 13C nuclear spin-lattice relaxation rate 1/T1 by about two orders of magnitude. With an applied magnetic field of 7.1 T, the temperature dependence of 1/T1 below about 10 K can well be described by a thermally activated form, \

Electrical control of single hole spins in nanowire quantum dots.

PubMed

Pribiag, V S; Nadj-Perge, S; Frolov, S M; van den Berg, J W G; van Weperen, I; Plissard, S R; Bakkers, E P A M; Kouwenhoven, L P

2013-03-01

The development of viable quantum computation devices will require the ability to preserve the coherence of quantum bits (qubits). Single electron spins in semiconductor quantum dots are a versatile platform for quantum information processing, but controlling decoherence remains a considerable challenge. Hole spins in III-V semiconductors have unique properties, such as a strong spin-orbit interaction and weak coupling to nuclear spins, and therefore, have the potential for enhanced spin control and longer coherence times. A weaker hyperfine interaction has previously been reported in self-assembled quantum dots using quantum optics techniques, but the development of hole-spin-based electronic devices in conventional III-V heterostructures has been limited by fabrication challenges. Here, we show that gate-tunable hole quantum dots can be formed in InSb nanowires and used to demonstrate Pauli spin blockade and electrical control of single hole spins. The devices are fully tunable between hole and electron quantum dots, which allows the hyperfine interaction strengths, g-factors and spin blockade anisotropies to be compared directly in the two regimes.

Cd hyperfine interactions in DNA bases and DNA of mouse strains infected with Trypanosoma cruzi investigated by perturbed angular correlation spectroscopy and ab initio calculations.

PubMed

Petersen, Philippe A D; Silva, Andreia S; Gonçalves, Marcos B; Lapolli, André L; Ferreira, Ana Maria C; Carbonari, Artur W; Petrilli, Helena M

2014-06-03

In this work, perturbed angular correlation (PAC) spectroscopy is used to study differences in the nuclear quadrupole interactions of Cd probes in DNA molecules of mice infected with the Y-strain of Trypanosoma cruzi. The possibility of investigating the local genetic alterations in DNA, which occur along generations of mice infected with T. cruzi, using hyperfine interactions obtained from PAC measurements and density functional theory (DFT) calculations in DNA bases is discussed. A comparison of DFT calculations with PAC measurements could determine the type of Cd coordination in the studied molecules. To the best of our knowledge, this is the first attempt to use DFT calculations and PAC measurements to investigate the local environment of Cd ions bound to DNA bases in mice infected with Chagas disease. The obtained results also allowed the detection of local changes occurring in the DNA molecules of different generations of mice infected with T. cruzi, opening the possibility of using this technique as a complementary tool in the characterization of complicated biological systems.

Dephasing due to Nuclear Spins in Large-Amplitude Electric Dipole Spin Resonance.

PubMed

Chesi, Stefano; Yang, Li-Ping; Loss, Daniel

2016-02-12

We analyze effects of the hyperfine interaction on electric dipole spin resonance when the amplitude of the quantum-dot motion becomes comparable or larger than the quantum dot's size. Away from the well-known small-drive regime, the important role played by transverse nuclear fluctuations leads to a Gaussian decay with characteristic dependence on drive strength and detuning. A characterization of spin-flip gate fidelity, in the presence of such additional drive-dependent dephasing, shows that vanishingly small errors can still be achieved at sufficiently large amplitudes. Based on our theory, we analyze recent electric dipole spin resonance experiments relying on spin-orbit interactions or the slanting field of a micromagnet. We find that such experiments are already in a regime with significant effects of transverse nuclear fluctuations and the form of decay of the Rabi oscillations can be reproduced well by our theory.

Experimental investigation of vector static magnetic field detection using an NV center with a single first-shell 13C nuclear spin in diamond

NASA Astrophysics Data System (ADS)

Jiang, Feng-Jian; Ye, Jian-Feng; Jiao, Zheng; Jiang, Jun; Ma, Kun; Yan, Xin-Hu; Lv, Hai-Jiang

2018-05-01

We perform a proof-of-principle experiment that uses a single negatively charged nitrogen–vacancy (NV) color center with a nearest neighbor 13C nuclear spin in diamond to detect the strength and direction (including both polar and azimuth angles) of a static vector magnetic field by optical detection magnetic resonance (ODMR) technique. With the known hyperfine coupling tensor between an NV center and a nearest neighbor 13C nuclear spin, we show that the information of static vector magnetic field could be extracted by observing the pulsed continuous wave (CW) spectrum. Project supported by the National Natural Science Foundation of China (Grant Nos. 11305074, 11135002, and 11275083), the Key Program of the Education Department Outstanding Youth Foundation of Anhui Province, China (Grant No. gxyqZD2017080), and the Education Department Natural Science Foundation of Anhui Province, China (Grant No. KJHS2015B09).

Theory of Nuclear Quadrupole Interactions in the Chemical Ferromagnet p-Cl-Ph-CH-N=TEMPO

NASA Astrophysics Data System (ADS)

Briere, Tina M.; Jeong, Junho; Sahoo, N.; Das, T. P.; Ohira, S.; Nishiyama, K.; Nagamine, K.

2002-03-01

The study(Junho Jeong et al., Physica B 289-290, 132 (2000).) of the magnetic hyperfine properties of chemical ferromagnets provides valuable information about the electronic spin distributions in the individual molecules. Insights into the electronic charge distributions and their anisotropy can be obtained from electric quadrupole interactions for the different nuclei in these systems. For this purpose we have studied the nuclear quadrupole interactions(T. P. Das and E. L. Hahn "Nuclear Quadrupole Resonance Spectroscopy", Academic Press Inc., New York, 1958.) for the 14^N nuclei in the NO group and the bridge nitrogen, the 17^O nucleus in the NO group and the 35^Cl nucleus in the p-Cl-Ph-CH-N=TEMPO system both by itself and in the presence of trapped μ and Mu. Comparison will be made between our results and available experimental quadrupole coupling constant (e^2qQ) and asymmetry parameter (η) data.

Mössbauer studies of iron hydride at high pressure

NASA Astrophysics Data System (ADS)

Choe, I.; Ingalls, R.; Brown, J. M.; Sato-Sorensen, Y.; Mills, R.

1991-07-01

We have measured in situ Mössbauer spectra of iron hydride made in a diamond anvil cell at high pressure and room temperature. The spectra show a sudden change at 3.5+/-0.5 GPa from a single hyperfine pattern to a superposition of three. The former pattern results from normal α-iron with negligible hydrogen content, and the latter from residual α-iron plus newly formed iron hydride. Between 3.5 and 10.4 GPa, the extra hydride pattern have hyperfine fields for one ranging from 276 to 263 kOe, and the other, from 317 to 309 kOe. Both have isomer shifts of about 0.4 mm/sec, and negligible quadrupole splittings. X-ray studies on quenched samples have shown that iron hydride is of double hexagonal close-packed structure, whose two nonequivalent iron sites may account for the observation of two different patterns. Even allowing for the effect of volume expansion, the observed isomer shifts for the hydride are considerably more positive than those of other metallic phases of iron. At the same time, the hyperfine fields are slightly smaller than that of α-iron. As a possible explanation, one may expect a bonding of hydrogen with iron, which would result in a small reduction of 4s electrons, possibly accompanied by a small increase of 3d electrons compared with the neutral atom in metallic iron. The difference between the hyperfine fields in the two spectra are presumably due to the different symmetry at the two iron sites.

Schemes of detecting nuclear spin correlations by dynamical decoupling based quantum sensing

NASA Astrophysics Data System (ADS)

Ma, Wen-Long Ma; Liu, Ren-Bao

Single-molecule sensitivity of nuclear magnetic resonance (NMR) and angstrom resolution of magnetic resonance imaging (MRI) are the highest challenges in magnetic microscopy. Recent development in dynamical decoupling (DD) enhanced diamond quantum sensing has enabled NMR of single nuclear spins and nanoscale NMR. Similar to conventional NMR and MRI, current DD-based quantum sensing utilizes the frequency fingerprints of target nuclear spins. Such schemes, however, cannot resolve different nuclear spins that have the same noise frequency or differentiate different types of correlations in nuclear spin clusters. Here we show that the first limitation can be overcome by using wavefunction fingerprints of target nuclear spins, which is much more sensitive than the ''frequency fingerprints'' to weak hyperfine interaction between the targets and a sensor, while the second one can be overcome by a new design of two-dimensional DD sequences composed of two sets of periodic DD sequences with different periods, which can be independently set to match two different transition frequencies. Our schemes not only offer an approach to breaking the resolution limit set by ''frequency gradients'' in conventional MRI, but also provide a standard approach to correlation spectroscopy for single-molecule NMR.

EPR study of a gamma-irradiated (2-hydroxyethyl)triphenylphosphonium chloride single crystal

NASA Astrophysics Data System (ADS)

Karakaş, E.; Türkkan, E.; Dereli, Ö.; Sayιn, Ü.; Tapramaz, R.

2011-12-01

In this study, gamma-irradiated single crystals of (2-hydroxyethyl)triphenylphosphonium chloride [CH2CH2OH P(C6H5)3Cl] were investigated with electron paramagnetic resonance (EPR) spectroscopy at room temperature for different orientations in the magnetic field. The single crystals were irradiated with a 60Co-γ-ray source at 0.818 kGy/h for about 36 h. Taking the chemical structure and the experimental spectra of the irradiated single crystal of the title compound into consideration, a paramagnetic species was produced with the unpaired electron delocalized around 31P and several 1H nuclei. The anisotropic hyperfine values due to the 31P nucleus, slightly anisotropic hyperfine values due to the 1H nuclei and the g-tensor of the radical were measured from the spectra. Depending on the molecular structure and measured parameters, three possible radicals were modeled using the B3LYP/6-31+G(d) level of density-functional theory, and EPR parameters were calculated for modeled radicals using the B3LYP/TZVP method/basis set combination. The calculated hyperfine coupling constants were found to be in good agreement with the observed EPR parameters. The experimental and theoretically simulated spectra for each of the three crystallographic axes were well matched with one of the modeled radicals (discussed in the text). We thus identified the radical C˙H2CH2 P(C 6H5)3 Cl as a paramagnetic species produced in a single crystal of the title compound in two magnetically distinct sites. The experimental g-factor and hyperfine coupling constants of the radical were found to be anisotropic, with the isotropic values g iso = 2.0032, ? G, ? G, ? G and ? G for site 1 and g iso=2.0031, ? G, ? G ? G and ? G for site 2.

Observation of the hyperfine spectrum of antihydrogen.

PubMed

Ahmadi, M; Alves, B X R; Baker, C J; Bertsche, W; Butler, E; Capra, A; Carruth, C; Cesar, C L; Charlton, M; Cohen, S; Collister, R; Eriksson, S; Evans, A; Evetts, N; Fajans, J; Friesen, T; Fujiwara, M C; Gill, D R; Gutierrez, A; Hangst, J S; Hardy, W N; Hayden, M E; Isaac, C A; Ishida, A; Johnson, M A; Jones, S A; Jonsell, S; Kurchaninov, L; Madsen, N; Mathers, M; Maxwell, D; McKenna, J T K; Menary, S; Michan, J M; Momose, T; Munich, J J; Nolan, P; Olchanski, K; Olin, A; Pusa, P; Rasmussen, C Ø; Robicheaux, F; Sacramento, R L; Sameed, M; Sarid, E; Silveira, D M; Stracka, S; Stutter, G; So, C; Tharp, T D; Thompson, J E; Thompson, R I; van der Werf, D P; Wurtele, J S

2017-08-02

The observation of hyperfine structure in atomic hydrogen by Rabi and co-workers and the measurement of the zero-field ground-state splitting at the level of seven parts in 10 13 are important achievements of mid-twentieth-century physics. The work that led to these achievements also provided the first evidence for the anomalous magnetic moment of the electron, inspired Schwinger's relativistic theory of quantum electrodynamics and gave rise to the hydrogen maser, which is a critical component of modern navigation, geo-positioning and very-long-baseline interferometry systems. Research at the Antiproton Decelerator at CERN by the ALPHA collaboration extends these enquiries into the antimatter sector. Recently, tools have been developed that enable studies of the hyperfine structure of antihydrogen-the antimatter counterpart of hydrogen. The goal of such studies is to search for any differences that might exist between this archetypal pair of atoms, and thereby to test the fundamental principles on which quantum field theory is constructed. Magnetic trapping of antihydrogen atoms provides a means of studying them by combining electromagnetic interaction with detection techniques that are unique to antimatter. Here we report the results of a microwave spectroscopy experiment in which we probe the response of antihydrogen over a controlled range of frequencies. The data reveal clear and distinct signatures of two allowed transitions, from which we obtain a direct, magnetic-field-independent measurement of the hyperfine splitting. From a set of trials involving 194 detected atoms, we determine a splitting of 1,420.4 ± 0.5 megahertz, consistent with expectations for atomic hydrogen at the level of four parts in 10 4 . This observation of the detailed behaviour of a quantum transition in an atom of antihydrogen exemplifies tests of fundamental symmetries such as charge-parity-time in antimatter, and the techniques developed here will enable more-precise such tests.

Observation of the hyperfine spectrum of antihydrogen

NASA Astrophysics Data System (ADS)

Ahmadi, M.; Alves, B. X. R.; Baker, C. J.; Bertsche, W.; Butler, E.; Capra, A.; Carruth, C.; Cesar, C. L.; Charlton, M.; Cohen, S.; Collister, R.; Eriksson, S.; Evans, A.; Evetts, N.; Fajans, J.; Friesen, T.; Fujiwara, M. C.; Gill, D. R.; Gutierrez, A.; Hangst, J. S.; Hardy, W. N.; Hayden, M. E.; Isaac, C. A.; Ishida, A.; Johnson, M. A.; Jones, S. A.; Jonsell, S.; Kurchaninov, L.; Madsen, N.; Mathers, M.; Maxwell, D.; McKenna, J. T. K.; Menary, S.; Michan, J. M.; Momose, T.; Munich, J. J.; Nolan, P.; Olchanski, K.; Olin, A.; Pusa, P.; Rasmussen, C. Ø.; Robicheaux, F.; Sacramento, R. L.; Sameed, M.; Sarid, E.; Silveira, D. M.; Stracka, S.; Stutter, G.; So, C.; Tharp, T. D.; Thompson, J. E.; Thompson, R. I.; van der Werf, D. P.; Wurtele, J. S.

2017-08-01

The observation of hyperfine structure in atomic hydrogen by Rabi and co-workers and the measurement of the zero-field ground-state splitting at the level of seven parts in 1013 are important achievements of mid-twentieth-century physics. The work that led to these achievements also provided the first evidence for the anomalous magnetic moment of the electron, inspired Schwinger’s relativistic theory of quantum electrodynamics and gave rise to the hydrogen maser, which is a critical component of modern navigation, geo-positioning and very-long-baseline interferometry systems. Research at the Antiproton Decelerator at CERN by the ALPHA collaboration extends these enquiries into the antimatter sector. Recently, tools have been developed that enable studies of the hyperfine structure of antihydrogen—the antimatter counterpart of hydrogen. The goal of such studies is to search for any differences that might exist between this archetypal pair of atoms, and thereby to test the fundamental principles on which quantum field theory is constructed. Magnetic trapping of antihydrogen atoms provides a means of studying them by combining electromagnetic interaction with detection techniques that are unique to antimatter. Here we report the results of a microwave spectroscopy experiment in which we probe the response of antihydrogen over a controlled range of frequencies. The data reveal clear and distinct signatures of two allowed transitions, from which we obtain a direct, magnetic-field-independent measurement of the hyperfine splitting. From a set of trials involving 194 detected atoms, we determine a splitting of 1,420.4 ± 0.5 megahertz, consistent with expectations for atomic hydrogen at the level of four parts in 104. This observation of the detailed behaviour of a quantum transition in an atom of antihydrogen exemplifies tests of fundamental symmetries such as charge-parity-time in antimatter, and the techniques developed here will enable more-precise such tests.

Conformational study of 2-phenylethylamine by molecular-beam Fourier transform microwave spectroscopy.

PubMed

López, Juan C; Cortijo, Vanessa; Blanco, Susana; Alonso, Jose L

2007-08-28

The conformational preferences of the simplest amine neurotransmitter 2-phenylethylamine have been investigated using molecular beam Fourier transform microwave (MB-FTMW) spectroscopy. Two new conformers have been observed together with the two previously reported by Godfrey et al. [J. Am. Chem. Soc., 1995, 117, 8204]. The (14)N nuclear quadrupole hyperfine structure has been resolved for all four conformers. Comparison of the experimental rotational and quadrupole coupling constants with those calculated theoretically provides a conclusive test for the identification of all conformers. The two most stable conformers present a gauche (folded) disposition of the alkyl-amine chain and are stabilised by a weak NH...pi interaction between the amino group and the aromatic ring. The other two conformers show an anti (extended) arrangement of the alkyl-amine chain. Tunnelling splittings have been observed in the spectrum of one of the anti conformers. The post expansion relative abundances in the supersonic jet have been also investigated and related to the conformer energies.

Molecular hyperfine fields in organic magnetoresistance devices

NASA Astrophysics Data System (ADS)

Giro, Ronaldo; Rosselli, Flávia P.; dos Santos Carvalho, Rafael; Capaz, Rodrigo B.; Cremona, Marco; Achete, Carlos A.

2013-03-01

We calculate molecular hyperfine fields in organic magnetoresistance (OMAR) devices using ab initio calculations. To do so, we establish a protocol for the accurate determination of the average hyperfine field Bhf and apply it to selected molecular ions: NPB, TPD, and Alq3. Then, we make devices with precisely the same molecules and perform measurements of the OMAR effect, in order to address the role of hole-transport layer in the characteristic magnetic field B0 of OMAR. Contrary to common belief, we find that molecular hyperfine fields are not only caused by hydrogen nuclei. We also find that dipolar contributions to the hyperfine fields can be comparable to the Fermi contact contributions. However, such contributions are restricted to nuclei located in the same molecular ion as the charge carrier (intramolecular), as extramolecular contributions are negligible.

Moessbauer studies in Zn(2+)0.3 Mn(2+)0.7 Mn(3+) (2-y) Fe(3+) (2-y) O4

NASA Technical Reports Server (NTRS)

Gupta, R. G.; Mendiratta, R. G.; Escue, W. T.

1975-01-01

The Mossbauer effect has proven to be effective in the study of nuclear hyperfine interactions. Ferrite systems having the formula (Zn(2+)0.3)(Mn(2+)0.7)(Mn(3+)y)(Fe(3+)2-y)(O4) were prepared and studied. These systems can be interpreted as mangacese-doped zinc and a part of iron ions. A systematic study of these systems is presented to promote an understanding of their microstructure for which various theories were proposed.

High-Frequency EPR and ENDOR Spectroscopy on Semiconductor Quantum Dots.

PubMed

Baranov, Pavel G; Orlinskii, Sergei B; de Mello Donegá, Celso; Schmidt, Jan

2010-10-01

It is shown that high-frequency electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) spectroscopy are excellent tools for the investigation of the electronic properties of semiconductor quantum dots (QDs). The great attractions of these techniques are that, in contrast to optical methods, they allow the identification of the dopants and provide information about the spatial distribution of the electronic wave function. This latter aspect is particularly attractive because it allows for a quantitative measurement of the effect of confinement on the shape and properties of the wave function. In this contribution EPR and ENDOR results are presented on doped ZnO QDs. Shallow donors (SDs), related to interstitial Li and Na and substitutional Al atoms, have been identified in this material by pulsed high-frequency EPR and ENDOR spectroscopy. The shallow character of the wave function of the donors is evidenced by the multitude of ENDOR transitions of the (67)Zn nuclear spins and by the hyperfine interaction of the (7)Li, (23)Na and (27)Al nuclear spins that are much smaller than for atomic lithium, sodium and aluminium. The EPR signal of an exchange-coupled pair consisting of a shallow donor and a deep Na-related acceptor has been identified in ZnO nanocrystals with radii smaller than 1.5 nm. From ENDOR experiments it is concluded that the deep Na-related acceptor is located at the interface of the ZnO core and the Zn(OH)(2) capping layer, while the shallow donor is in the ZnO core. The spatial distribution of the electronic wave function of a shallow donor in ZnO semiconductor QDs has been determined in the regime of quantum confinement by using the nuclear spins as probes. Hyperfine interactions as monitored by ENDOR spectroscopy quantitatively reveal the transition from semiconductor to molecular properties upon reduction of the size of the nanoparticles. In addition, the effect of confinement on the g-factor of SDs in ZnO as well as in CdS QDs is observed. Finally, it is shown that an almost complete dynamic nuclear polarization (DNP) of the (67)Zn nuclear spins in the core of ZnO QDs and of the (1)H nuclear spins in the Zn(OH)(2) capping layer can be obtained. This DNP is achieved by saturating the EPR transition of SDs present in the QDs with resonant high-frequency microwaves at low temperatures. This nuclear polarization manifests itself as a hole and an antihole in the EPR absorption line of the SD in the QDs and a shift of the hole (antihole). The enhancement of the nuclear polarization opens the possibility to study semiconductor nanostructures with nuclear magnetic resonance techniques.

High-Frequency EPR and ENDOR Spectroscopy on Semiconductor Quantum Dots

PubMed Central

Baranov, Pavel G.; de Mello Donegá, Celso; Schmidt, Jan

2010-01-01

It is shown that high-frequency electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) spectroscopy are excellent tools for the investigation of the electronic properties of semiconductor quantum dots (QDs). The great attractions of these techniques are that, in contrast to optical methods, they allow the identification of the dopants and provide information about the spatial distribution of the electronic wave function. This latter aspect is particularly attractive because it allows for a quantitative measurement of the effect of confinement on the shape and properties of the wave function. In this contribution EPR and ENDOR results are presented on doped ZnO QDs. Shallow donors (SDs), related to interstitial Li and Na and substitutional Al atoms, have been identified in this material by pulsed high-frequency EPR and ENDOR spectroscopy. The shallow character of the wave function of the donors is evidenced by the multitude of ENDOR transitions of the 67Zn nuclear spins and by the hyperfine interaction of the 7Li, 23Na and 27Al nuclear spins that are much smaller than for atomic lithium, sodium and aluminium. The EPR signal of an exchange-coupled pair consisting of a shallow donor and a deep Na-related acceptor has been identified in ZnO nanocrystals with radii smaller than 1.5 nm. From ENDOR experiments it is concluded that the deep Na-related acceptor is located at the interface of the ZnO core and the Zn(OH)2 capping layer, while the shallow donor is in the ZnO core. The spatial distribution of the electronic wave function of a shallow donor in ZnO semiconductor QDs has been determined in the regime of quantum confinement by using the nuclear spins as probes. Hyperfine interactions as monitored by ENDOR spectroscopy quantitatively reveal the transition from semiconductor to molecular properties upon reduction of the size of the nanoparticles. In addition, the effect of confinement on the g-factor of SDs in ZnO as well as in CdS QDs is observed. Finally, it is shown that an almost complete dynamic nuclear polarization (DNP) of the 67Zn nuclear spins in the core of ZnO QDs and of the 1H nuclear spins in the Zn(OH)2 capping layer can be obtained. This DNP is achieved by saturating the EPR transition of SDs present in the QDs with resonant high-frequency microwaves at low temperatures. This nuclear polarization manifests itself as a hole and an antihole in the EPR absorption line of the SD in the QDs and a shift of the hole (antihole). The enhancement of the nuclear polarization opens the possibility to study semiconductor nanostructures with nuclear magnetic resonance techniques. PMID:20936163

Ultrafast Pulse Sequencing for Fast Projective Measurements of Atomic Hyperfine Qubits

NASA Astrophysics Data System (ADS)

Ip, Michael; Ransford, Anthony; Campbell, Wesley

2015-05-01

Projective readout of quantum information stored in atomic hyperfine structure typically uses state-dependent CW laser-induced fluorescence. This method requires an often sophisticated imaging system to spatially filter out the background CW laser light. We present an alternative approach that instead uses simple pulse sequences from a mode-locked laser to affect the same state-dependent excitations in less than 1 ns. The resulting atomic fluorescence occurs in the dark, allowing the placement of non-imaging detectors right next to the atom to improve the qubit state detection efficiency and speed. We also discuss methods of Doppler cooling with mode-locked lasers for trapped ions, where the creation of the necessary UV light is often difficult with CW lasers.

Quantum dynamics of nuclear spins and spin relaxation in organic semiconductors

NASA Astrophysics Data System (ADS)

Mkhitaryan, V. V.; Dobrovitski, V. V.

2017-06-01

We investigate the role of the nuclear-spin quantum dynamics in hyperfine-induced spin relaxation of hopping carriers in organic semiconductors. The fast-hopping regime, when the carrier spin does not rotate much between subsequent hops, is typical for organic semiconductors possessing long spin coherence times. We consider this regime and focus on a carrier random-walk diffusion in one dimension, where the effect of the nuclear-spin dynamics is expected to be the strongest. Exact numerical simulations of spin systems with up to 25 nuclear spins are performed using the Suzuki-Trotter decomposition of the evolution operator. Larger nuclear-spin systems are modeled utilizing the spin-coherent state P -representation approach developed earlier. We find that the nuclear-spin dynamics strongly influences the carrier spin relaxation at long times. If the random walk is restricted to a small area, it leads to the quenching of carrier spin polarization at a nonzero value at long times. If the random walk is unrestricted, the carrier spin polarization acquires a long-time tail, decaying as 1 /√{t } . Based on the numerical results, we devise a simple formula describing the effect quantitatively.

Notch filtering the nuclear environment of a spin qubit.

PubMed

Malinowski, Filip K; Martins, Frederico; Nissen, Peter D; Barnes, Edwin; Cywiński, Łukasz; Rudner, Mark S; Fallahi, Saeed; Gardner, Geoffrey C; Manfra, Michael J; Marcus, Charles M; Kuemmeth, Ferdinand

2017-01-01

Electron spins in gate-defined quantum dots provide a promising platform for quantum computation. In particular, spin-based quantum computing in gallium arsenide takes advantage of the high quality of semiconducting materials, reliability in fabricating arrays of quantum dots and accurate qubit operations. However, the effective magnetic noise arising from the hyperfine interaction with uncontrolled nuclear spins in the host lattice constitutes a major source of decoherence. Low-frequency nuclear noise, responsible for fast (10 ns) inhomogeneous dephasing, can be removed by echo techniques. High-frequency nuclear noise, recently studied via echo revivals, occurs in narrow-frequency bands related to differences in Larmor precession of the three isotopes 69 Ga, 71 Ga and 75 As (refs 15,16,17). Here, we show that both low- and high-frequency nuclear noise can be filtered by appropriate dynamical decoupling sequences, resulting in a substantial enhancement of spin qubit coherence times. Using nuclear notch filtering, we demonstrate a spin coherence time (T 2 ) of 0.87 ms, five orders of magnitude longer than typical exchange gate times, and exceeding the longest coherence times reported to date in Si/SiGe gate-defined quantum dots.

Electron spin resonance of an irradiated single crystal of potassium hydrogen maleate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iwasaki, Machio; Itoh, Koichi

1963-09-15

Electron spin resonance absorptions of x-irradiated single crystals of potassium hydrogen maleate and potassium deuterium maleate were observed. Both compounds gave the same hyperfine structures, although the slightly sharper line widths were observed for the deuterium exchanged compound.

Spin disorder in maghemite nanoparticles investigated using polarized neutrons and nuclear resonant scattering

DOE PAGES

Herlitschke, Marcus; Disch, Sabrina; Sergueev, I.; ...

2016-05-11

The manuscript reports the investigation of spin disorder in maghemite nanoparticles of different shape by a combination of polarized small-angle neutron scattering (SANSPOL) and nuclear forward scattering (NFS) techniques. Both methods are sensitive to magnetization on the nanoscale. SANSPOL allows for investigation of the particle morphology and spatial magnetization distribution and NFS extends this nanoscale information to the atomic scale, namely the orientation of the hyperfine field experienced by the iron nuclei. The studied nanospheres and nanocubes with diameters of 7.4nm and 10.6 nm, respectively, exhibit a significant spin disorder. This effect leads to a reduction of the magnetization tomore » 44% and 58% of the theoretical maghemite bulk value, observed consistently by both techniques.« less

Spin disorder in maghemite nanoparticles investigated using polarized neutrons and nuclear resonant scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herlitschke, Marcus; Disch, Sabrina; Sergueev, I.

The manuscript reports the investigation of spin disorder in maghemite nanoparticles of different shape by a combination of polarized small-angle neutron scattering (SANSPOL) and nuclear forward scattering (NFS) techniques. Both methods are sensitive to magnetization on the nanoscale. SANSPOL allows for investigation of the particle morphology and spatial magnetization distribution and NFS extends this nanoscale information to the atomic scale, namely the orientation of the hyperfine field experienced by the iron nuclei. The studied nanospheres and nanocubes with diameters of 7.4nm and 10.6 nm, respectively, exhibit a significant spin disorder. This effect leads to a reduction of the magnetization tomore » 44% and 58% of the theoretical maghemite bulk value, observed consistently by both techniques.« less

Using Hyperfine Structure Limits to Characterize the Formaldehyde Maser in G32.74-0.07

NASA Astrophysics Data System (ADS)

Araya, Esteban; Nazmus Sakib, Md; Olmi, Luca; Hofner, Peter; Kurtz, Stan; Hoffman, Ian M.; Linz, Hendrik

2018-06-01

Formaldehyde (H2CO) masers are a rare variety of astrophysical masers, but they have the virtue of exclusively tracing the interiors of high-mass star forming regions. We report observations conducted with the 305m Arecibo Telescope and the Karl G. Jansky Very Large Array (VLA) of the 6 cm H2CO maser in the region of high-mass star formation G32.74-0.07. This maser is among the narrowest H2CO masers known, and thus it is an excellent candidate to study the excitation of the hyperfine components of the transition. The Arecibo and VLA results are consistent, the maser flux density observed with Arecibo is recovered in the VLA image within the rms noise of the spectra, and the fitted line widths of the two observations agree to within formal errors. Our high signal-to-noise (~7 mJy rms) and high spectral resolution (0.05 km/s) observations allow us to set strong limits on the hyperfine structure of the line. The line profile is consistent with unsaturated emission, with a maser gain of approximately 3, and an amplified background radio continuum of ~1 mJy. VLA observations confirm the presence of a continuum source at the location of the maser. The continuum source is characterized by a spectral index of +0.9 at 5 GHz, which is indicative of thermal Bremsstrahlung in the optically thick/thin transition.

Electronic structure and magnetic properties of dilute U impurities in metals

NASA Astrophysics Data System (ADS)

Mohanta, S. K.; Cottenier, S.; Mishra, S. N.

2016-05-01

The electronic structure and magnetic moment of dilute U impurity in metallic hosts have been calculated from first principles. The calculations have been performed within local density approximation of the density functional theory using Augmented plane wave+local orbital (APW+lo) technique, taking account of spin-orbit coupling and Coulomb correlation through LDA+U approach. We present here our results for the local density of states, magnetic moment and hyperfine field calculated for an isolated U impurity embedded in hosts with sp-, d- and f-type conduction electrons. The results of our systematic study provide a comprehensive insight on the pressure dependence of 5f local magnetism in metallic systems. The unpolarized local density of states (LDOS), analyzed within the frame work of Stoner model suggest the occurrence of local moment for U in sp-elements, noble metals and f-block hosts like La, Ce, Lu and Th. In contrast, U is predicted to be nonmagnetic in most transition metal hosts except in Sc, Ti, Y, Zr, and Hf consistent with the results obtained from spin polarized calculation. The spin and orbital magnetic moments of U computed within the frame of LDA+U formalism show a scaling behavior with lattice compression. We have also computed the spin and orbital hyperfine fields and a detail analysis has been carried out. The host dependent trends for the magnetic moment, hyperfine field and 5f occupation reflect pressure induced change of electronic structure with U valency changing from 3+ to 4+ under lattice compression. In addition, we have made a detailed analysis of the impurity induced host spin polarization suggesting qualitatively different roles of f-band electrons on moment stability. The results presented in this work would be helpful towards understanding magnetism and spin fluctuation in U based alloys.

Charge radii and electromagnetic moments of At-211195

NASA Astrophysics Data System (ADS)

Cubiss, J. G.; Barzakh, A. E.; Seliverstov, M. D.; Andreyev, A. N.; Andel, B.; Antalic, S.; Ascher, P.; Atanasov, D.; Beck, D.; Bieroń, J.; Blaum, K.; Borgmann, Ch.; Breitenfeldt, M.; Capponi, L.; Cocolios, T. E.; Day Goodacre, T.; Derkx, X.; De Witte, H.; Elseviers, J.; Fedorov, D. V.; Fedosseev, V. N.; Fritzsche, S.; Gaffney, L. P.; George, S.; Ghys, L.; Heßberger, F. P.; Huyse, M.; Imai, N.; Kalaninová, Z.; Kisler, D.; Köster, U.; Kowalska, M.; Kreim, S.; Lane, J. F. W.; Liberati, V.; Lunney, D.; Lynch, K. M.; Manea, V.; Marsh, B. A.; Mitsuoka, S.; Molkanov, P. L.; Nagame, Y.; Neidherr, D.; Nishio, K.; Ota, S.; Pauwels, D.; Popescu, L.; Radulov, D.; Rapisarda, E.; Revill, J. P.; Rosenbusch, M.; Rossel, R. E.; Rothe, S.; Sandhu, K.; Schweikhard, L.; Sels, S.; Truesdale, V. L.; Van Beveren, C.; Van den Bergh, P.; Wakabayashi, Y.; Van Duppen, P.; Wendt, K. D. A.; Wienholtz, F.; Whitmore, B. W.; Wilson, G. L.; Wolf, R. N.; Zuber, K.

2018-05-01

Hyperfine-structure parameters and isotope shifts of At-211195 have been measured for the first time at CERN-ISOLDE, using the in-source resonance-ionization spectroscopy method. The hyperfine structures of isotopes were recorded using a triad of experimental techniques for monitoring the photo-ion current. The Multi-Reflection Time-of-Flight Mass Spectrometer, in connection with a high-resolution electron multiplier, was used as an ion-counting setup for isotopes that either were affected by strong isobaric contamination or possessed a long half-life; the ISOLDE Faraday cups were used for cases with high-intensity beams; and the Windmill decay station was used for short-lived, predominantly α -decaying nuclei. The electromagnetic moments and changes in the mean-square charge radii of the astatine nuclei have been extracted from the measured hyperfine-structure constants and isotope shifts. This was only made possible by dedicated state-of-the-art large-scale atomic computations of the electronic factors and the specific mass shift of atomic transitions in astatine that are needed for these extractions. By comparison with systematics, it was possible to assess the reliability of the results of these calculations and their ascribed uncertainties. A strong deviation in the ground-state mean-square charge radii of the lightest astatine isotopes, from the trend of the (spherical) lead isotopes, is interpreted as the result of an onset of deformation. This behavior bears a resemblance to the deviation observed in the isotonic polonium isotopes. Cases for shape coexistence have been identified in At,199197, for which a significant difference in the charge radii for ground (9 /2- ) and isomeric (1 /2+ ) states has been observed.

Zeeman-hyperfine structures and isotope effect in the spectrum of Tl I

NASA Astrophysics Data System (ADS)

Bouazza, Safa; Sobolewski, Łukasz Marek; Kwela, Jerzy

2018-01-01

The Zeeman structures of seventeen lines of 205Tl I (Z = 81) covering the UV-NIR spectral range (351.92-1151.28) nm were investigated. Landé gJ-factors for eighteen levels were determined for the first time. Furthermore, we have performed fine structure studies for both even- and odd-configuration levels and determined the relevant parameters. For the 6 s 6p2 configuration we have refined the suggested level energies and predicted positions for missing levels. With regard to hyperfine structure (hfs), we have justified the surprisingly huge value of the magnetic hfs constant A(6s2 10 s) . Moreover, we have extracted the single-electron hfs constant parameter values for the lowest even-parity configurations of 205Tl I; for instance a10s10 (6s2 10 s) = 1015(9) MHz and a6s10 (6 s 6p2) = 217306(205) MHz. Regarding isotope shift analysis we have observed that Dirac-Fock calculations, preferably chosen to take into account the contribution of the p1/2 contact-electron, are in good agreement with experimental data for low-lying levels of each configuration under study.

MATS and LaSpec: High-precision experiments using ion traps and lasers at FAIR

NASA Astrophysics Data System (ADS)

Rodríguez, D.; Blaum, K.; Nörtershäuser, W.; Ahammed, M.; Algora, A.; Audi, G.; Äystö, J.; Beck, D.; Bender, M.; Billowes, J.; Block, M.; Böhm, C.; Bollen, G.; Brodeur, M.; Brunner, T.; Bushaw, B. A.; Cakirli, R. B.; Campbell, P.; Cano-Ott, D.; Cortés, G.; Crespo López-Urrutia, J. R.; Das, P.; Dax, A.; de, A.; Delheij, P.; Dickel, T.; Dilling, J.; Eberhardt, K.; Eliseev, S.; Ettenauer, S.; Flanagan, K. T.; Ferrer, R.; García-Ramos, J.-E.; Gartzke, E.; Geissel, H.; George, S.; Geppert, C.; Gómez-Hornillos, M. B.; Gusev, Y.; Habs, D.; Heenen, P.-H.; Heinz, S.; Herfurth, F.; Herlert, A.; Hobein, M.; Huber, G.; Huyse, M.; Jesch, C.; Jokinen, A.; Kester, O.; Ketelaer, J.; Kolhinen, V.; Koudriavtsev, I.; Kowalska, M.; Krämer, J.; Kreim, S.; Krieger, A.; Kühl, T.; Lallena, A. M.; Lapierre, A.; Le Blanc, F.; Litvinov, Y. A.; Lunney, D.; Martínez, T.; Marx, G.; Matos, M.; Minaya-Ramirez, E.; Moore, I.; Nagy, S.; Naimi, S.; Neidherr, D.; Nesterenko, D.; Neyens, G.; Novikov, Y. N.; Petrick, M.; Plaß, W. R.; Popov, A.; Quint, W.; Ray, A.; Reinhard, P.-G.; Repp, J.; Roux, C.; Rubio, B.; Sánchez, R.; Schabinger, B.; Scheidenberger, C.; Schneider, D.; Schuch, R.; Schwarz, S.; Schweikhard, L.; Seliverstov, M.; Solders, A.; Suhonen, M.; Szerypo, J.; Taín, J. L.; Thirolf, P. G.; Ullrich, J.; van Duppen, P.; Vasiliev, A.; Vorobjev, G.; Weber, C.; Wendt, K.; Winkler, M.; Yordanov, D.; Ziegler, F.

2010-05-01

Nuclear ground state properties including mass, charge radii, spins and moments can be determined by applying atomic physics techniques such as Penning-trap based mass spectrometry and laser spectroscopy. The MATS and LaSpec setups at the low-energy beamline at FAIR will allow us to extend the knowledge of these properties further into the region far from stability. The mass and its inherent connection with the nuclear binding energy is a fundamental property of a nuclide, a unique “fingerprint”. Thus, precise mass values are important for a variety of applications, ranging from nuclear-structure studies like the investigation of shell closures and the onset of deformation, tests of nuclear mass models and mass formulas, to tests of the weak interaction and of the Standard Model. The required relative accuracy ranges from 10-5 to below 10-8 for radionuclides, which most often have half-lives well below 1 s. Substantial progress in Penning trap mass spectrometry has made this method a prime choice for precision measurements on rare isotopes. The technique has the potential to provide high accuracy and sensitivity even for very short-lived nuclides. Furthermore, ion traps can be used for precision decay studies and offer advantages over existing methods. With MATS (Precision Measurements of very short-lived nuclei using an A_dvanced Trapping System for highly-charged ions) at FAIR we aim to apply several techniques to very short-lived radionuclides: High-accuracy mass measurements, in-trap conversion electron and alpha spectroscopy, and trap-assisted spectroscopy. The experimental setup of MATS is a unique combination of an electron beam ion trap for charge breeding, ion traps for beam preparation, and a high-precision Penning trap system for mass measurements and decay studies. For the mass measurements, MATS offers both a high accuracy and a high sensitivity. A relative mass uncertainty of 10-9 can be reached by employing highly-charged ions and a non-destructive Fourier-Transform Ion-Cyclotron-Resonance (FT-ICR) detection technique on single stored ions. This accuracy limit is important for fundamental interaction tests, but also allows for the study of the fine structure of the nuclear mass surface with unprecedented accuracy, whenever required. The use of the FT-ICR technique provides true single ion sensitivity. This is essential to access isotopes that are produced with minimum rates which are very often the most interesting ones. Instead of pushing for highest accuracy, the high charge state of the ions can also be used to reduce the storage time of the ions, hence making measurements on even shorter-lived isotopes possible. Decay studies in ion traps will become possible with MATS. Novel spectroscopic tools for in-trap high-resolution conversion-electron and charged-particle spectroscopy from carrier-free sources will be developed, aiming e.g. at the measurements of quadrupole moments and E0 strengths. With the possibility of both high-accuracy mass measurements of the shortest-lived isotopes and decay studies, the high sensitivity and accuracy potential of MATS is ideally suited for the study of very exotic nuclides that will only be produced at the FAIR facility.Laser spectroscopy of radioactive isotopes and isomers is an efficient and model-independent approach for the determination of nuclear ground and isomeric state properties. Hyperfine structures and isotope shifts in electronic transitions exhibit readily accessible information on the nuclear spin, magnetic dipole and electric quadrupole moments as well as root-mean-square charge radii. The dependencies of the hyperfine splitting and isotope shift on the nuclear moments and mean square nuclear charge radii are well known and the theoretical framework for the extraction of nuclear parameters is well established. These extracted parameters provide fundamental information on the structure of nuclei at the limits of stability. Vital information on both bulk and valence nuclear properties are derived and an exceptional sensitivity to changes in nuclear deformation is achieved. Laser spectroscopy provides the only mechanism for such studies in exotic systems and uniquely facilitates these studies in a model-independent manner.The accuracy of laser-spectroscopic-determined nuclear properties is very high. Requirements concerning production rates are moderate; collinear spectroscopy has been performed with production rates as few as 100 ions per second and laser-desorption resonance ionization mass spectroscopy (combined with β-delayed neutron detection) has been achieved with rates of only a few atoms per second.This Technical Design Report describes a new Penning trap mass spectrometry setup as well as a number of complementary experimental devices for laser spectroscopy, which will provide a complete system with respect to the physics and isotopes that can be studied. Since MATS and LaSpec require high-quality low-energy beams, the two collaborations have a common beamline to stop the radioactive beam of in-flight produced isotopes and prepare them in a suitable way for transfer to the MATS and LaSpec setups, respectively.

Frequency metrology using highly charged ions

NASA Astrophysics Data System (ADS)

Crespo López-Urrutia, J. R.

2016-06-01

Due to the scaling laws of relativistic fine structure splitting, many forbidden optical transitions appear within the ground state configurations of highly charged ions (HCI). In some hydrogen-like ions, even the hyperfine splitting of the 1s ground state gives rise to optical transitions. Given the very low polarizability of HCI, such laser-accessible transitions are extremely impervious to external perturbations and systematics that limit optical clock performance and arise from AC and DC Stark effects, such as black-body radiation and light shifts. Moreover, AC and DC Zeeman splitting are symmetric due to the much larger relativistic spin-orbit coupling and corresponding fine-structure splitting. Appropriate choice of states or magnetic sub-states with suitable total angular momentum and magnetic quantum numbers can lead to a cancellation of residual quadrupolar shifts. All these properties are very advantageous for the proposed use of HCI forbidden lines as optical frequency standards. Extremely magnified relativistic, quantum electrodynamic, and nuclear size contributions to the binding energies of the optically active electrons make HCI ideal tools for fundamental research, as in proposed studies of a possible time variation of the fine structure constant. Beyond this, HCI that cannot be photoionized by vacuum-ultraviolet photons could also provide frequency standards for future lasers operating in that range.

Frustration of square cupola in Sr(TiO)Cu4(PO4)4

NASA Astrophysics Data System (ADS)

Islam, S. S.; Ranjith, K. M.; Baenitz, M.; Skourski, Y.; Tsirlin, A. A.; Nath, R.

2018-05-01

The structural and magnetic properties of the square-cupola antiferromagnet Sr (TiO ) Cu4(PO4)4 are investigated via x-ray diffraction, magnetization, heat capacity, and 31P nuclear magnetic resonance experiments on polycrystalline samples, as well as density-functional band-structure calculations. The temperature-dependent unit-cell volume could be described well using the Debye approximation with a Debye temperature of θD≃ 550 K. Magnetic response reveals a pronounced two-dimensionality with a magnetic long-range order below TN≃6.2 K. High-field magnetization exhibits a kink at about 1 /3 of the saturation magnetization. Asymmetric 31P NMR spectra clearly suggest strong in-plane anisotropy in the magnetic susceptibility, as anticipated from the crystal structure. From the 31P NMR shift versus bulk susceptibility plot, the isotropic and axial parts of the hyperfine coupling between the 31P nuclei and the Cu2 + spins are calculated to be Ahfiso≃6539 and Ahfax≃952 Oe/μB, respectively. The low-temperature and low-field 31P NMR spectra indicate a commensurate antiferromagnetic ordering. The frustrated nature of the compound is inferred from the temperature-dependent 31P NMR spin-lattice relaxation rate and confirmed by our microscopic analysis, which reveals strong frustration of the square cupola by next-nearest-neighbor exchange couplings.

Evidence for a second-order phase transition around 350 K in Ce3Rh4Sn13

NASA Astrophysics Data System (ADS)

Kuo, C. N.; Chen, W. T.; Tseng, C. W.; Hsu, C. J.; Huang, R. Y.; Chou, F. C.; Kuo, Y. K.; Lue, C. S.

2018-03-01

We report an observation of a phase transition in Ce3Rh4Sn13 with the transition temperature T*≃350 K by means of synchrotron x-ray powder diffraction, specific heat, electrical resistivity, Seebeck coefficient, thermal conductivity, as well as 119Sn nuclear magnetic resonance (NMR) measurements. The phase transition has been characterized by marked features near T* in all measured physical quantities. The lack of thermal hysteresis in the specific heat indicates a second-order phase transition in nature. From the NMR analysis, the change in the transferred hyperfine coupling constant for two tin sites has been resolved. The obtained result has been associated with the reduction in the averaged interatomic distance between Ce and Sn atoms, particularly for the Sn2 atoms. It indicates that the movement of the Sn2 atoms, which deforms the high-temperature structure, shortens the Ce-Sn2 bond length at low temperatures. We therefore provide a concise picture that the observed second-order phase transition at T* of Ce3Rh4Sn13 should be characterized by a structural modulation essentially due to lattice distortions arising from phonon instability.

Charge Radii of Neutron Deficient Fe,5352 Produced by Projectile Fragmentation

NASA Astrophysics Data System (ADS)

Minamisono, K.; Rossi, D. M.; Beerwerth, R.; Fritzsche, S.; Garand, D.; Klose, A.; Liu, Y.; Maaß, B.; Mantica, P. F.; Miller, A. J.; Müller, P.; Nazarewicz, W.; Nörtershäuser, W.; Olsen, E.; Pearson, M. R.; Reinhard, P.-G.; Saperstein, E. E.; Sumithrarachchi, C.; Tolokonnikov, S. V.

2016-12-01

Bunched-beam collinear laser spectroscopy is performed on neutron deficient Fe,5352 prepared through in-flight separation followed by a gas stopping. This novel scheme is a major step to reach nuclides far from the stability line in laser spectroscopy. Differential mean-square charge radii δ ⟨r2⟩ of Fe,5352 are determined relative to stable 56Fe as δ ⟨r2⟩56 ,52=-0.034 (13 ) fm2 and δ ⟨r2⟩56 ,53=-0.218 (13 ) fm2 , respectively, from the isotope shift of atomic hyperfine structures. The multiconfiguration Dirac-Fock method is used to calculate atomic factors to deduce δ ⟨r2⟩. The values of δ ⟨r2⟩ exhibit a minimum at the N =28 neutron shell closure. The nuclear density functional theory with Fayans and Skyrme energy density functionals is used to interpret the data. The trend of δ ⟨r2⟩ along the Fe isotopic chain results from an interplay between single-particle shell structure, pairing, and polarization effects and provides important data for understanding the intricate trend in the δ ⟨r2⟩ of closed-shell Ca isotopes.

Experimental and theoretical study of Co sorption in clay montmorillonites

NASA Astrophysics Data System (ADS)

Gil Rebaza, A. V.; Montes, M. L.; Taylor, M. A.; Errico, L. A.; Alonso, R. E.

2018-03-01

Montmorillonite (MMT) clays are 2:1 layered structures which in natural state may allocate different hydrated cations such as M-nH2O (M = Na, Ca, Fe, etc) in its interlayer space. Depending on the capability for ion sorption, these materials are interesting for environmental remediation. In this work we experimentally study the Co sorption in a natural Na-MMT using UV-visible spectrometry and XRD on semi-oriented samples, and then analyze the sorption ability of this clay by means of ab initio calculation performed on pristine MMT. The structural properties of Na-MMT and Co-adsorbed MMT, and the hyperfine parameters at different atomic sites were analyzed and compared with the experimental ones for the first, and for the case of the hyperfine parameters, presented for the first time for the last. The theoretical predictions based on total energy considerations confirm that Co incorporation replacing Na is energetically favorable. Also, the basal spacing d001 experimentally obtained is well reproduced.

Hyperfine field, electric field gradient, quadrupole coupling constant and magnetic properties of challenging actinide digallide

NASA Astrophysics Data System (ADS)

Khan, Sajid; Yazdani-Kachoei, M.; Jalali-Asadabadi, S.; Ahmad, Iftikhar

2017-12-01

In this paper, we explore the structural and magnetic properties as well as electric field gradient (EFG), hyperfine field (HFF) and quadrupole coupling constant in actinide digallide AcGa2 (Ac = U, Np, Pu) using LDA, GGA, LDA+U, GGA+U and hybrid functional with Wu-Cohen Generalized Gradient approximation HF-WC. Relativistic effects of the electrons are considered by including spin-orbit coupling. The comparison of the calculated structural parameters and magnetic properties with the available experimental results confirms the consistency and hence effectiveness of our theoretical tools. The calculated magnetic moments demonstrate that UGa2 and NpGa2 are ferromagnetic while PuGa2 is antiferromagnetic in nature. The EFG of AcGa2 is reported for the first time. The HFF, EFG and quadrupole coupling constant in AcGa2 (Ac = U, Np, Pu) are mainly originated from f-f and p-p contributions of Ac atom and p-p contribution of Ga atom.

The optical depth of the 158 micron forbidden C-12 II line - Detection of the F = 1 - 0 forbidden C-13 II hyperfine-structure component. [in Orion nebula

NASA Technical Reports Server (NTRS)

Stacey, G. J.; Townes, C. H.; Geis, N.; Madden, S. C.; Herrmann, F.; Genzel, R.; Poglitsch, A.; Jackson, J. M.

1991-01-01

The detection of the F = 1 - 0 hyperfine component of the 158-micron forbidden C-13 II fine-structure line in the interstellar medium is reported. A 12-point intensity map was obtained of the forbidden C-13 distribution over the inner 190-arcsec (R.A.) X 190-arcsec (decl.) regions of the Orion Nebula using an imaging Fabry-Perot interferometer. The forbidden C-12 II/C-13 II line intensity ratio varies significantly over the region mapped. It is highest (86 +/-0) in the core of the Orion H II region, and significantly lower (62 +/-7) in the outer regions of the map, reflecting higher optical depth in the forbidden C-12 II line here. It is suggested that this enhanced optical depth is the result of limb brightening of the optically thin forbidden C-13 II line at the edges of the bowl-shaped H II region blister.

Theory of the polarization of highly charged ions in storage rings: Production, preservation, observation and application to the search for a violation of the fundamental symmetries

NASA Astrophysics Data System (ADS)

Bondarevskaya, A.; Prozorov, A.; Labzowsky, L.; Plunien, G.; Liesen, D.; Bosch, F.

2011-10-01

Theoretical concepts for the production, preservation and control of polarized highly charged ion beams in storage rings are investigated. It is argued that hydrogen-like ions can be polarized efficiently by optical pumping of the Zeeman sublevels of ground state hyperfine levels and that the maximum achievable nuclear polarization exceeds 90%. In order to study the preservation of the polarization during the ion motion through the magnetic system of the ring, the concept of the instantaneous quantization axis is introduced. It is suggested that the employment of “Siberian snakes” may help to preserve the ion beam polarization in the ring. The control of the beam polarization can be achieved by different methods: by measuring the Stokes parameters for the emitted photons or by observing the angular dependence of the transition rates for polarized ions. The important motivation for the production of polarized ion beams is the possibility to observe parity nonconservation effects in the hyperfine-quenched transitions in helium-like highly charged ions, where these effects can reach an unprecedented high value for atomic physics. The possible observation of parity nonconservation effects connected with the nuclear anapole moment is also discussed. A method for the observation of the electric dipole moment of an electron in a storage ring with a polarized highly charged ion beam is proposed. This method allows, in principle, to improve the existing boundaries for the electric dipole moment of an electron. However, the requirements of the corresponding experiment are very stringent.

Evidence for changes in the nucleotide conformation in the active site of H(+)-ATPase as determined by pulsed EPR spectroscopy.

PubMed

Schneider, B; Sigalat, C; Amano, T; Zimmermann, J L

2000-12-19

The conformation of di- and triphosphate nucleosides in the active site of ATPsynthase (H(+)-ATPase) from thermophilic Bacillus PS3 (TF1) and their interaction with Mg(2+)/Mn(2+) cations have been investigated using EPR, ESEEM, and HYSCORE spectroscopies. For a ternary complex formed by a stoichiometric mixture of TF1, Mn(2+), and ADP, the ESEEM and HYSCORE data reveal a (31)P hyperfine interaction with Mn(2+) (|A((31)P)| approximately 5.20 MHz), significantly larger than that measured for the complex formed by Mn(2+) and ADP in solution (|A((31)P)| approximately 4.50 MHz). The Q-band EPR spectrum of the Mn.TF1.ADP complex indicates that the Mn(2+) binds in a slightly distorted environment with |D| approximately 180 x 10(-4) cm(-1) and |E| approximately 50 x 10(-4) cm(-1). The increased hyperfine coupling with (31)P in the presence of TF1 reflects the specific interaction between the central Mn(2+) and the ADP beta-phosphate, illustrating the role of the enzyme active site in positioning the phosphate chain of the substrate for efficient catalysis. Results with the ternary Mn.TF1.ATP and Mn.TF1.AMP-PNP complexes are interpreted in a similar way with two hyperfine couplings being resolved for each complex (|A((31)P(beta))| approximately 4.60 MHz and |A((31)P(gamma))| approximately 5.90 MHz with ATP, and |A((31)P(beta))| approximately 4.20 MHz and |A((31)P(gamma))| approximately 5.40 MHz with AMP-PNP). In these complexes, the increased hyperfine coupling with (31)P(gamma) compared with (31)P(beta) reflects the smaller Mn.P distance with the gamma-phosphate compared with the beta-phosphate as found in the crystal structure of the analogous enzyme from mitochondria [3.53 vs 3.70 A (Abrahams, J. P., Leslie, A. G. W., Lutter, R., and Walker, J. E. (1994) Nature 370, 621-628)] and the different binding modes of the two phosphate groups. The ESEEM and HYSCORE data of a complex formed with Mn(2+), ATP, and the isolated beta subunit show that the (31)P hyperfine coupling is close to that measured in the absence of the protein, indicating a poorly structured nucleotide site in the isolated beta subunit in the presence of ATP. The inhibition data obtained for TF1 incubated in the presence of Mg(2+), ADP, Al(NO(3))(3), and NaF indicate the formation of the inhibited complex with the transition state analogue namely Mg.TF1.ADP.AlF(x) with the equilibrium dissociation constant K(D) = 350 microM and rate constant k = 0.02 min(-1). The ESEEM and HYSCORE data obtained for an inhibited TF1 sample, Mn.TF1.ADP.AlF(x), confirm the formation of the transition state analogue with distinct spectroscopic footprints that can be assigned to Mn.(19)F and Mn.(27)Al hyperfine interactions. The (31)P(beta) hyperfine coupling that is measured in the inhibited complex with the transition state analogue (|A((31)P(beta))| approximately 5.10 MHz) is intermediate between those measured in the presence of ADP and ATP and suggests an increase in the bond between Mn and the P(beta) from ADP upon formation of the transition state.

What the multiline signal (MLS) simulation data with average of weighted computations reveal about the Mn hyperfine interactions and oxidation states of the manganese cluster in OEC?

NASA Astrophysics Data System (ADS)

Baituti, Bernard

2017-11-01

Understanding the structure of oxygen evolving complex (OEC) fully still remains a challenge. Lately computational chemistry with the data from more detailed X-ray diffraction (XRD) OEC structure, has been used extensively in exploring the mechanisms of water oxidation in the OEC (Gatt et al., J. Photochem. Photobiol. B 104(1-2), 80-93 2011). Knowledge of the oxidation states is very crucial for understanding the core principles of catalysis by photosystem II (PSII) and catalytic mechanism of OEC. The present study involves simulation studies of the X-band continuous wave electron-magnetic resonance (CW-EPR) generated S 2 state signals, to investigate whether the data is in agreement with the four manganese ions in the OEC, being organised as a `3 + 1' (trimer plus one) model (Gatt et al., Angew. Chem. Int. Ed. 51, 12025-12028 2012; Petrie et al., Chem. A Eur. J. 21, 6780-6792 2015; Terrett et al., Chem. Commun. (Camb.) 50, 8-11 2014) or `dimer of dimers' model (Terrett et al. 2016). The question that still remains is how much does each Mn ion contribute to the " g2multiline" signal through its hyperfine interactions in OEC also to differentiate between the `high oxidation state (HOS)' and `low oxidation state (LOS)' paradigms? This is revealed in part by the structure of multiline (ML) signal studied in this project. Two possibilities have been proposed for the redox levels of the Mn ions within the catalytic cluster, the so called `HOS' and `LOS' paradigms (Gatt et al., J. Photochem. Photobiol. B 104(1-2), 80-93 2011). The method of data analysis involves numerical simulations of the experimental spectra on relevant models of the OEC cluster. The simulations of the X-band CW-EPR multiline spectra, revealed three manganese ions having hyperfine couplings with large anisotropy. These are most likely Mn III centres and these clearly support the `LOS' OEC paradigm model, with a mean oxidation of 3.25 in the S2 state. This is consistent with the earlier data by Jin et al. (Phys. Chem. Chem. Phys. (PCCP) 16(17), 7799-812 2014), but the present results clearly indicate that heterogeneity in hyperfine couplings exist in samples as typically prepared.

DFT and ENDOR Study of Bixin Radical Cations and Neutral Radicals on Silica-Alumina.

PubMed

Tay-Agbozo, Sefadzi S; Krzyaniak, Matthew D; Bowman, Michael K; Street, Shane; Kispert, Lowell D

2015-06-18

Bixin, a carotenoid found in annatto (Bixa orellana), is unique among natural carotenoids by being water-soluble. We stabilized free radicals from bixin on the surface of silica-alumina (Si-Al) and characterized them by pulsed electron-nuclear double resonance (ENDOR). DFT calculations of unpaired electron spin distribution for various bixin radicals predict the EPR hyperfine couplings. Least-square fitting of experimental ENDOR spectra by spectra calculated from DFT hyperfine couplings characterized the radicals trapped on Si-Al. DFT predicts that the trans bixin radical cation is more stable than the cis bixin radical cation by 1.26 kcal/mol. This small energy difference is consistent with the 26% trans and 23% cis radical cations in the ENDOR spectrum. The remainder of the ENDOR spectrum is due to several neutral radicals formed by loss of a H(+) ion from the 9, 9', 13, or 13' methyl group, a common occurrence in all water-insoluble carotenoids previously studied. Although carboxyl groups of bixin strongly affect its solubility relative to other natural carotenoids, they do not alter properties of its free radicals based on DFT calculations and EPR measurements which remain similar to typical water-insoluble carotenoids.

EPR analysis of cyanide complexes of wild-type human neuroglobin and mutants in comparison to horse heart myoglobin.

PubMed

Van Doorslaer, Sabine; Trandafir, Florin; Harmer, Jeffrey R; Moens, Luc; Dewilde, Sylvia

2014-06-01

Electron paramagnetic resonance (EPR) data reveal large differences between the ferric ((13)C-)cyanide complexes of wild-type human neuroglobin (NGB) and its H64Q and F28L point mutants and the cyanide complexes of mammalian myo- and haemoglobin. The point mutations, which involve residues comprising the distal haem pocket in NGB, induce smaller, but still significant changes, related to changes in the stabilization of the cyanide ligand. Furthermore, for the first time, the full (13)C hyperfine tensor of the cyanide carbon of cyanide-ligated horse heart myoglobin (hhMb) was determined using Davies ENDOR (electron nuclear double resonance). Disagreement of these experimental data with earlier predictions based on (13)C NMR data and a theoretical model reveal significant flaws in the model assumptions. The same ENDOR procedure allowed also partial determination of the corresponding (13)C hyperfine tensor of cyanide-ligated NGB and H64QNGB. These (13)C parameters differ significantly from those of cyanide-ligated hhMb and challenge our current theoretical understanding of how the haem environment influences the magnetic parameters obtained by EPR and NMR in cyanide-ligated haem proteins. Copyright © 2014 Elsevier B.V. All rights reserved.

l-Tryptophan Radical Cation Electron Spin Resonance Studies: Connecting Solution-derived Hyperfine Coupling Constants with Protein Spectral Interpretations

PubMed Central

Connor, Henry D.; Sturgeon, Bradley E.; Mottley, Carolyn; Sipe, Herbert J.; Mason, Ronald P.

2009-01-01

Fast-flow electron spin resonance (ESR) spectroscopy has been used to detect a free radical formed from the reaction of l-tryptophan with Ce4+ in an acidic aqueous environment. Computer simulations of the ESR spectra from l-tryptophan and several isotopically modified forms strongly support the conclusion that the l-tryptophan radical cation has been detected by ESR for the first time. The hyperfine coupling constants (HFCs) determined from the well-resolved isotropic ESR spectra support experimental and computational efforts to understand l-tryptophan's role in protein catalysis of oxidation-reduction processes. l-tryptophan HFCs facilitated the simulation of fast-flow ESR spectra of free radicals from two related compounds, tryptamine and 3-methylindole. Analysis of these three compounds' β-methylene hydrogen HFC data along with equivalent l-tyrosine data has led to a new computational method that can distinguish between these two amino acid free radicals in proteins without dependence on isotope labeling, electron nuclear double resonance or high-field ESR. This approach also produces geometric parameters (dihedral angles for the β-methylene hydrogens) which should facilitate protein site assignment of observed l-tryptophan radicals as has been done for l-tyrosine radicals. PMID:18433127

Chirp echo Fourier transform EPR-detected NMR

NASA Astrophysics Data System (ADS)

Wili, Nino; Jeschke, Gunnar

2018-04-01

A new ultra-wide band (UWB) pulse EPR method is introduced for observing all nuclear frequencies of a paramagnetic center in a single shot. It is based on burning spectral holes with a high turning angle (HTA) pulse that excites forbidden transitions and subsequent detection of the hole pattern by a chirp echo. We term this method Chirp Echo Epr SpectroscopY (CHEESY)-detected NMR. The approach is a revival of FT EPR-detected NMR. It yields similar spectra and the same type of information as electron-electron double resonance (ELDOR)-detected NMR, but with a multiplex advantage. We apply CHEESY-detected NMR in Q band to nitroxides and correlate the hyperfine spectrum to the EPR spectrum by varying the frequency of the HTA pulse. Furthermore, a selective π pulse before the HTA pulse allows for detecting hyperfine sublevel correlations between transitions of one nucleus and for elucidating the coupling regime, the same information as revealed by the HYSCORE experiment. This is demonstrated on hexaaquamanganese(II). We expect that CHEESY-detected NMR is generally applicable to disordered systems and that our results further motivate the development of EPR spectrometers capable of coherent UWB excitation and detection, especially at higher fields and frequencies.

Mossbauer effect in dilute iron alloys

NASA Technical Reports Server (NTRS)

Singh, J. J.

1975-01-01

The effects of variable concentration, x, of Aluminum, Germanium, and Lanthanum atoms in Iron lattice on various Mossbauer parameters was studied. Dilute binary alloys of (Fe-Al), (Fe-Ge), (Fe-Al) containing up to x = 2 a/o of the dilute constituent were prepared in the form of ingots and rolled to a thickness of 0.001 in. Mossbauer spectra of these targets were then studied in transmission geometry to measure changes in the hyperfine field, peak widths isomer shifts as well as the ratio of the intensities of peaks (1,6) to the intensities of peaks (2,5). It was shown that the concept of effective hyperfine structure field in very dilute alloys provides a useful means of studying the effects of progressively increasing the solute concentration on host lattice properties.

Internal state control of a dense sample of ultracold 23Na87Rb molecules

NASA Astrophysics Data System (ADS)

Ye, Xin; Guo, Mingyang; He, Junyu; Wang, Dajun; Quemener, Goulven; Gonzalez-Martinez, Maykel; Dulieu, Oliver

2017-04-01

We report the optimized production of ultracold 23Na87Rb molecules with completely controlled population distribution among internal states. Starting from a sample of 104 weakly bound Feshbach molecules, we achieved a hyperfine-structure-resolved STIRAP transfer to the ground state with an efficiency up to 95%. By tuning the frequency difference between the Raman lasers and applying an additional microwave signal, we realized the preparation of NaRb samples in different vibrational, rotational, and hyperfine levels. Based on this achievement, some results on molecular collisions with a range of possible loss channels will also be reported. This work was supported by the French ANR/Hong Kong RGC COPOMOL project (Grant No. A-CUHK403/13), the RGC General Research Fund (Grant No. CUHK14301815).

Studies of Landé gJ-factors of singly ionized lanthanum by laser-induced fluorescence spectroscopy

NASA Astrophysics Data System (ADS)

Werbowy, S.; Güney, C.; Windholz, L.

2016-08-01

Laser-induced fluorescence spectroscopy, using a cooled hollow cathode discharge lamp as source of ions, was used to observe the Zeeman splitting of 18 lines of La II in the wavelength range 629.6-680.9 nm, in external intermediate magnetic fields up to 800 G. The recorded hyperfine-Zeeman patterns were analyzed in detail using already known accurate hyperfine structure A- and B-constants. From the recordings the Landé gJ-factors for some levels belonging to the 5d2, 5d6s, 5d6p, 4f5d, 4f6s and 4f6p configurations of La II were determined. The obtained experimental gJ-factors are compared with earlier measurements and theoretical calculations.

Decoupling a hole spin qubit from the nuclear spins.

PubMed

Prechtel, Jonathan H; Kuhlmann, Andreas V; Houel, Julien; Ludwig, Arne; Valentin, Sascha R; Wieck, Andreas D; Warburton, Richard J

2016-09-01

A huge effort is underway to develop semiconductor nanostructures as low-noise hosts for qubits. The main source of dephasing of an electron spin qubit in a GaAs-based system is the nuclear spin bath. A hole spin may circumvent the nuclear spin noise. In principle, the nuclear spins can be switched off for a pure heavy-hole spin. In practice, it is unknown to what extent this ideal limit can be achieved. A major hindrance is that p-type devices are often far too noisy. We investigate here a single hole spin in an InGaAs quantum dot embedded in a new generation of low-noise p-type device. We measure the hole Zeeman energy in a transverse magnetic field with 10 neV resolution by dark-state spectroscopy as we create a large transverse nuclear spin polarization. The hole hyperfine interaction is highly anisotropic: the transverse coupling is <1% of the longitudinal coupling. For unpolarized, randomly fluctuating nuclei, the ideal heavy-hole limit is achieved down to nanoelectronvolt energies; equivalently dephasing times up to a microsecond. The combination of large and strong optical dipole makes the single hole spin in a GaAs-based device an attractive quantum platform.

Nuclear Spin relaxation mediated by Fermi-edge electrons in n-type GaAs

NASA Astrophysics Data System (ADS)

Kotur, M.; Dzhioev, R. I.; Kavokin, K. V.; Korenev, V. L.; Namozov, B. R.; Pak, P. E.; Kusrayev, Yu. G.

2014-03-01

A method based on the optical orientation technique was developed to measure the nuclear-spin lattice relaxation time T 1 in semiconductors. It was applied to bulk n-type GaAs, where T 1 was measured after switching off the optical excitation in magnetic fields from 400 to 1200 G at low (< 30 K) temperatures. The spin-lattice relaxation of nuclei in the studied sample with n D = 9 × 1016 cm-3 was found to be determined by hyperfine scattering of itinerant electrons (Korringa mechanism) which predicts invariability of T 1 with the change in magnetic field and linear dependence of the relaxation rate on temperature. This result extends the experimentally verified applicability of the Korringa relaxation law in degenerate semiconductors, previously studied in strong magnetic fields (several Tesla), to the moderate field range.

Direct observation of electronic and nuclear ground state splitting in external magnetic field by inelastic neutron scattering on oxidized ferrocene and ferrocene containing polymers

NASA Astrophysics Data System (ADS)

Appel, Markus; Frick, Bernhard; Elbert, Johannes; Gallei, Markus; Stühn, Bernd

2015-01-01

The quantum mechanical splitting of states by interaction of a magnetic moment with an external magnetic field is well known, e.g., as Zeeman effect in optical transitions, and is also often seen in magnetic neutron scattering. We report excitations observed in inelastic neutron spectroscopy on the redox-responsive polymer poly(vinylferrocene). They are interpreted as splitting of the electronic ground state in the organometallic ferrocene units attached to the polymer chain where a magnetic moment is created by oxidation. In a second experiment using high resolution neutron backscattering spectroscopy we observe the hyperfine splitting, i.e., interaction of nuclear magnetic moments with external magnetic fields leading to sub-μeV excitations observable in incoherent neutron spin-flip scattering on hydrogen and vanadium nuclei.

Electric dipole hyperfine structure of TIF

NASA Astrophysics Data System (ADS)

Hinds, Edward A.; Sandars, P. G. H.

1980-02-01

The authors have calculated the electric dipole interaction energy of the 205TI nucleus in TIF assuming a nonzero electric dipole moment dp on the proton. The result is used in the accompanying experimental paper to obtain a new value of (-1.4+/-6)×10-21 e cm for dp.

Beam maser measurements of CH3OH rotational transitions

NASA Technical Reports Server (NTRS)

Gaines, L.; Casleton, K. H.; Kukolich, S. G.

1974-01-01

Precise measurements of rotational transitions in methanol are reported that were made by means of beam maser spectrometers. No hyperfine structure was resolved at a resonance line width of 8 kHz. Accurate center frequencies for the transitions measured are useful for determining Doppler shifts for observed interstellar lines.

Atomic Spectra and the Vector Model

NASA Astrophysics Data System (ADS)

Candler, A. C.

2015-05-01

12. Displaced terms; 13. Combination of several electrons; 14. Short periods; 15. Long periods; 16. Rare earths; 17. Intensity relsations; 18. Sum rules and (jj) coupling; 19. Series limit; 20. Hyperfine structure; 21. Quadripole radiation; 22. Fluorescent crystals; Appendix 5. Key to references; Appendix 6. Bibliography; Subject index; Author index.

High-precision optical measurement of the 2S hyperfine interval in atomic hydrogen.

PubMed

Kolachevsky, N; Fischer, M; Karshenboim, S G; Hänsch, T W

2004-01-23

We have applied an optical method to the measurement of the 2S hyperfine interval in atomic hydrogen. The interval has been measured by means of two-photon spectroscopy of the 1S-2S transition on a hydrogen atomic beam shielded from external magnetic fields. The measured value of the 2S hyperfine interval is equal to 177 556 860(16) Hz and represents the most precise measurement of this interval to date. The theoretical evaluation of the specific combination of 1S and 2S hyperfine intervals D21 is in fair agreement (within 1.4 sigma) with the value for D21 deduced from our measurement.

Theoretical studies of alkyl radicals in the NaY and HY zeolites.

PubMed

Ghandi, Khashayar; Zahariev, Federico E; Wang, Yan Alexander

2005-08-18

Interplay of quantum mechanical calculations and experimental data on hyperfine coupling constants of ethyl radical in zeolites at several temperatures was engaged to study the geometries and binding energies and to predict the temperature dependence of hyperfine splitting of a series of alkyl radicals in zeolites for the first time. The main focus is on the hyperfine interaction of alkyl radicals in the NaY and HY zeolites. The hyperfine splitting for neutral free radicals and free radical cations is predicted for different zeolite environments. This information can be used to establish the nature of the muoniated alkyl radicals in the NaY and HY zeolites via muSR experiments. The muon hyperfine coupling constants of the ethane radical cation in these zeolites are very large with relatively little dependence on temperature. It was found that the intramolecular dynamics of alkyl free radicals are only weakly affected by their strong binding to zeolites. In contrast, the substrate binding has a significant effect on their intermolecular dynamics.

Innovation and reliability of atomic standards for PTTI applications

NASA Technical Reports Server (NTRS)

Kern, R.

1981-01-01

Innovation and reliability in hyperfine frequency standards and clock systems are discussed. Hyperfine standards are defined as those precision frequency sources and clocks which use a hyperfine atomic transition for frequency control and which have realized significant commercial production and acceptance (cesium, hydrogen, and rubidium atoms). References to other systems such as thallium and ammonia are excluded since these atomic standards have not been commercially exploited in this country.

Cold Rydberg molecules

NASA Astrophysics Data System (ADS)

Raithel, Georg

2017-04-01

Cold atomic systems have opened new frontiers in atomic and molecular physics, including several types of Rydberg molecules. Three types will be reviewed. Long-range Rydberg-ground molecules, first predicted in and observed in, are formed via low-energy electron scattering of the Rydberg electron from a ground-state atom within the Rydberg atom's volume. The binding mostly arises from S- and P-wave triplet scattering. We use a Fermi model that includes S-wave and P-wave singlet and triplet scattering, the fine structure coupling of the Rydberg atom and the hyperfine structure coupling of the 5S1/2 atom (in rubidium). The hyperfine structure gives rise to mixed singlet-triplet potentials for both low-L and high-L Rydberg molecules. A classification into Hund's cases will be discussed. The talk further includes results on adiabatic potentials and adiabatic states of Rydberg-Rydberg molecules in Rb and Cs. These molecules, which have even larger bonding length than Rydberg-ground molecules, are formed via electrostatic multipole interactions. The leading interaction of neutral Rydberg-Rydberg molecules is dipole-dipole, while for ionic Rydberg molecules it is dipole-monopole. Higher-order terms are discussed. FUNDING: NSF (PHY-1506093), NNSF of China (61475123).

Comparative analysis of the heme iron electronic structure and stereochemistry in tetrameric rabbit hemoglobin and monomeric soybean leghemoglobin a using Mössbauer spectroscopy with a high velocity resolution

NASA Astrophysics Data System (ADS)

Alenkina, I. V.; Kumar, A.; Berkovsky, A. L.; Oshtrakh, M. I.

2018-02-01

A comparative study of tetrameric rabbit hemoglobin and monomeric soybean leghemoglobin a in the oxy- and deoxy-forms was carried out using 57Fe Mössbauer spectroscopy with a high velocity resolution in order to analyze the heme iron electronic structure and stereochemistry in relation to the Mössbauer hyperfine parameters. The Mössbauer spectra of tetrameric rabbit hemoglobin in both forms were fitted using two quadrupole doublets related to the 57Fe in ɑ- and β-subunits. In contrast, the Mössbauer spectra of monomeric soybean leghemoglobin a were fitted using: (i) two quadrupole doublets for the oxy-form related to two conformational states of the distal His E7 imidazole ring and different hydrogen bonding of oxygen molecule in the oxy-form and (ii) using three quadrupole doublets for deoxy-form related to three conformational states of the proximal His F8 imidazole ring. Small variations of Mössbauer hyperfine parameters related to small differences in the heme iron electronic structure and stereochemistry in tetrameric rabbit hemoglobin and monomeric soybean leghemoglobin a are discussed.

Hyperfine fields and anisotropy of the orbital moment in epitaxial Mn5Ge3 films studied by 55Mn NMR

NASA Astrophysics Data System (ADS)

Kalvig, R.; Jedryka, E.; Wojcik, M.; Allodi, G.; De Renzi, R.; Petit, M.; Michez, L.

2018-05-01

55Mn NMR was used to perform the atomic-scale study of the anisotropic properties of Mn5Ge3 /Ge(111) epitaxial films with thicknesses between 9 and 300 nm. The NMR spectra have been recorded as a function of strong external magnetic field applied in the film plane and perpendicular to it. Two 55Mn NMR resonances have been observed, corresponding to the two manganese sites 4 d and 6 g , in the hexagonal D 88 structure; in zero field their frequency is centered around 207.5 and 428 MHz, respectively. The anisotropy of 55Mn hyperfine fields between the hexagonal c direction and the c plane at both Mn sites was evidenced and attributed to the anisotropic term due to the unquenched Mn orbital momentum. The anisotropy of the orbital contribution to hyperfine fields was determined as 1.52 T in the 4 d site and up to 2.77 T in the 6 g site. The 4 d site reveals a quadrupolar interaction due to the strong electric field gradient: Vz z=5.3 ×1019V/m2 in this site, which is shown to be oriented along the hexagonal c axis.

Mineralogical characterization of Greda clays and monitoring of their phase transformations on thermal treatment

NASA Astrophysics Data System (ADS)

Panduro, E. Chavez; Cabrejos, J. Bravo

2010-01-01

The mineralogical characterization of two clay samples from the Central Andean Region of Peru, denominated White Greda and Red Greda, is reported. These clays contain the clay minerals mica and illite respectively. Both clays were treated thermally in an oxidising atmosphere under controlled conditions up to 1,100°C with the purpose of obtaining information about structural changes that may be useful for pottery manufacture. X-ray fluorescence was used for the elemental characterization of the samples and X-ray diffractometry was used to determine the collapse and formation of the mineral phases present in the samples caused by thermal treatment. At temperatures above 1,000°C it is observed the formation of spinel in the case of White Greda and of hematite, corundum and cristobalite in the case of Red Greda. Room temperature transmission Mössbauer spectroscopy allowed the monitoring of the variation of the hyperfine parameters with the thermal treatment temperature; In the case of the evolution of the quadruple splitting of the paramagnetic Fe3 + sites with temperature, in both clays, the analyses reproduced results such as the “camel back” curve shape, found by other workers (Wagner and Wagner, Hyperfine Interact 154:35-82, 2004; Wagner and Kyek, Hyperfine Interact 154:5-33, 2004).

Spectroscopy of TaN in Support of Fundamental Physics

NASA Astrophysics Data System (ADS)

Mawhorter, Richard; Sharfi, David; Kim, Yongrak; Kokkin, Damian; Bouchard, Jacob; Steimle, Timothy

2016-05-01

Tantalum nitride, TaN, has been recently identified as a leading candidate for extending the study of T, P-odd effects in the nuclear realm to include proton, neutron, and quark electric dipole moments (EDM) and beyond. This is primarily due to enhancements in the interaction of electrons with the nuclear magnetic quadrupole moment (MQM) and the resulting parity-violating effects. Study of the dispersed laser induced fluorescence resulting from the excitation of the 17570.80 (Ω = 0+) , 18427.38 (Ω = 0+) , 19216.80 (Ω = 1), and 19396.78 (Ω = 1) bands above the X1Σ+ (v = 0) ground state of TaN near 569 nm, 543 nm, 520 nm, and 515 nm has enabled a determination of the branching ratios and transition dipole moments of all 4 states. Radiative lifetimes of 454(32) ns, 479(12) ns, 333(4) ns, and 480(17) ns respectively were measured from an analysis of the fluorescence decay curves, and potential optical pumping approaches for both populating and detecting the parity-violation sensitive 3Δ1 state are proposed. Further experiments using CW laser excitation have enabled the observation of the hyperfine structure of several bands in the gateway 18427.38 (Ω = 0+) to X1Σ+ (v = 0) transition, and analysis of these complex spectra is underway. DK, JB, and TS acknowledge support from NSF CHE-1265885, as do RM, DS, and YK from Pomona College.

The millimeter-wave spectrum of the MgH and MgD radicals

NASA Technical Reports Server (NTRS)

Ziurys, L. M.; Barclay, W. L., Jr.; Anderson, M. A.

1993-01-01

The pure rotational spectrum of MgH radical (X 2 Sigma (+)) in its ground state v = 0 and v = 1 vibrational modes has been observed in the laboratory using millimeter/submillimeter direct absorption spectroscopy. The rotational spectra of two isotopically substituted species, MgD and (Mg-26)H, have been detected as well. All six hyperfine components of the N = 0 -1 transition of MgH in its v = 0 and v = 1 states have been directly measured to an accuracy of +/-50 kHz, and the five components have been observed for (Mg-26)H. The N = 0 +/-1 and N = 1 -2 transitions of MgD have also been detected. Rotational, fine structure, and hyperfine constants were determined for all species from a nonlinear least-squared fit to the data using a 2 Sigma Hamiltonian.

Nuclear resonance scattering of synchrotron radiation as a unique electronic, structural and thermodynamic probe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alp, E. Ercan; Sturhahn, Wolfgang; Toellner, Thomas S.

2012-05-09

Discovery of Moessbauer effect in a nuclear transition was a remarkable development. It revealed how long-lived nuclear states with relatively low energies in the kiloelectron volt (keV) region can be excited without recoil. This new effect had a unique feature involving a coupling between nuclear physics and solid-state physics, both in terms of physics and sociology. Physics coupling originates from the fact that recoilless emission and absorption or resonance is only possible if the requirement that nuclei have to be bound in a lattice with quantized vibrational states is fulfilled, and that the finite electron density on the nucleus couplesmore » to nuclear degrees of freedom leading to hyperfine interactions. thus, Moessbauer spectroscopy allows peering into solid-state effects using unique nuclear transitions. Sociological aspects of this coupling had been equally startling and fruitful. The interaction between diverse scientific communities, who learned to use Moessbauer spectroscopy proved to be very valuable. For example, biologists, geologists, chemists, physics, materials scientists, and archeologists, all sharing a common spectroscopic technique, also learned to appreciate the beauty and intricacies of each other's fields. As a laboratory-based technique, Moessbauer spectroscopy matured by the end of the 1970s. Further exciting developments took place when accelerator-based techniques were employed, like synchrotron radiation or 'in-beam'Moessbauer experiments with implanted radioactive ions. More recently, two Moessbauer spectrometers on the surface of the Mars kept the technique vibrant and viable up until present time. In this chapter, the authors look into some of the unique aspects of nuclear resonance excited with synchrotron radiation as a probe of condensed matter, including magnetism, valence, vibrations, and lattice dynamics, and review the development of nuclear resonance inelastic x-ray scattering (NRIXS) and synchrotron Moessbauer spectroscopy (SMS). However, to place these two techniques into some perspective with respect to other methods that yield related information, they display their version of a frequently used map of momentum and energy transfer diagram in figure 17.1. Here, various probes like electrons, neutrons, or light, i.e., Brillouin or Raman, and relatively newer forms of X-ray scattering are placed according to their range of energy and momentum transfer taking place during the measurements. Accordingly, NRIXS is a method that needs to be considered as a complementary probe to inelastic neutron and X-ray scattering, while SMS occupies a unique space due to its sensitivity to magnetism, structural deformations, valence, and spin states.« less

Manipulation of individual hyperfine states in cold trapped molecular ions and application to HD+ frequency metrology.

PubMed

Bressel, U; Borodin, A; Shen, J; Hansen, M; Ernsting, I; Schiller, S

2012-05-04

Advanced techniques for manipulation of internal states, standard in atomic physics, are demonstrated for a charged molecular species for the first time. We address individual hyperfine states of rovibrational levels of a diatomic ion by optical excitation of individual hyperfine transitions, and achieve controlled transfer of population into a selected hyperfine state. We use molecular hydrogen ions (HD+) as a model system and employ a novel frequency-comb-based, continuous-wave 5  μm laser spectrometer. The achieved spectral resolution is the highest obtained so far in the optical domain on a molecular ion species. As a consequence, we are also able to perform the most precise test yet of the ab initio theory of a molecule.

Characterization of the hyperfine interaction of the excited D50 state of Eu3 +:Y2SiO5

NASA Astrophysics Data System (ADS)

Cruzeiro, Emmanuel Zambrini; Etesse, Jean; Tiranov, Alexey; Bourdel, Pierre-Antoine; Fröwis, Florian; Goldner, Philippe; Gisin, Nicolas; Afzelius, Mikael

2018-03-01

We characterize the europium (Eu3 +) hyperfine interaction of the excited state (D50) and determine its effective spin Hamiltonian parameters for the Zeeman and quadrupole tensors. An optical free induction decay method is used to measure all hyperfine splittings under a weak external magnetic field (up to 10 mT) for various field orientations. On the basis of the determined Hamiltonian, we discuss the possibility to predict optical transition probabilities between hyperfine levels for the F70⟷D50 transition. The obtained results provide necessary information to realize an optical quantum memory scheme which utilizes long spin coherence properties of 3 + 151Eu :Y2SiO5 material under external magnetic fields.

Extended calculations of energy levels, radiative properties, AJ, BJ hyperfine interaction constants, and Landé gJ-factors for nitrogen-like Ge XXVI

NASA Astrophysics Data System (ADS)

Wang, K.; Zhang, C. Y.; Jönsson, P.; Si, R.; Zhao, X. H.; Chen, Z. B.; Guo, X. L.; Chen, C. Y.; Yan, J.

2018-03-01

Employing two state-of-the-art methods, multiconfiguration Dirac-Hartree-Fock and second-order many-body perturbation theory, highly accurate calculations are performed for the lowest 272 fine-structure levels arising from the 2s22p3, 2s2p4, 2p5, 2s22p23l (l = s , p , d), 2s2p33l (l = s , p , d), and 2p43l (l = s , p , d) configurations in nitrogen-like Ge XXVI. Complete and consistent atomic data, including excitation energies, lifetimes, wavelengths, hyperfine structures, Landé gJ-factors, and E1, E2, M1, M2 line strengths, oscillator strengths, and transition rates among these 272 levels are provided. Comparisons are made between the present two data sets, as well as with other available experimental and theoretical values. The present data are accurate enough for identification and deblending of emission lines involving the n = 3 levels, and are also useful for modeling and diagnosing fusion plasmas.

Relativistic coupled-cluster-theory analysis of energies, hyperfine-structure constants, and dipole polarizabilities of Cd+

NASA Astrophysics Data System (ADS)

Li, Cheng-Bin; Yu, Yan-Mei; Sahoo, B. K.

2018-02-01

Roles of electron correlation effects in the determination of attachment energies, magnetic-dipole hyperfine-structure constants, and electric-dipole (E 1 ) matrix elements of the low-lying states in the singly charged cadmium ion (Cd+) have been analyzed. We employ the singles and doubles approximated relativistic coupled-cluster (RCC) method to calculate these properties. Intermediate results from the Dirac-Hartree-Fock approximation,the second-order many-body perturbation theory, and considering only the linear terms of the RCC method are given to demonstrate propagation of electron correlation effects in this ion. Contributions from important RCC terms are also given to highlight the importance of various correlation effects in the evaluation of these properties. At the end, we also determine E 1 polarizabilities (αE 1) of the ground and 5 p 2P1 /2 ;3 /2 states of Cd+ in the ab initio approach. We estimate them again by replacing some of the E 1 matrix elements and energies from the measurements to reduce their uncertainties so that they can be used in the high-precision experiments of this ion.

Determination of the binding energies of the np Rydberg states of H{sub 2}, HD, and D{sub 2} from high-resolution spectroscopic data by multichannel quantum-defect theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sprecher, Daniel; Merkt, Frédéric, E-mail: frederic.merkt@phys.chem.ethz.ch; Jungen, Christian

2014-03-14

Multichannel quantum-defect theory (MQDT) is used to calculate the electron binding energies of np Rydberg states of H{sub 2}, HD, and D{sub 2} around n = 60 at an accuracy of better than 0.5 MHz. The theory includes the effects of rovibronic channel interactions and the hyperfine structure, and has been extended to the calculation of the asymmetric hyperfine structure of Rydberg states of a heteronuclear diatomic molecule (HD). Starting values for the eigenquantum-defect parameters of MQDT were extracted from ab initio potential-energy functions for the low-lying p Rydberg states of molecular hydrogen and subsequently refined in a global weighted fitmore » to available experimental data on the singlet and triplet Rydberg states of H{sub 2} and D{sub 2}. The electron binding energies of high-np Rydberg states derived in this work represent important quantities for future determinations of the adiabatic ionization energies of H{sub 2}, HD, and D{sub 2} at sub-MHz accuracy.« less

Hyperfine structure measurements of neutral iodine atom (127I) using Fourier Transform Spectrometry

NASA Astrophysics Data System (ADS)

Ashok, Chilukoti; Vishwakarma, S. R.; Bhatt, Himal; Ankush, B. K.; Deo, M. N.

2018-01-01

We report the hyperfine Structure (hfs) splitting observations of neutral iodine atom (II) in the 6000 - 10,000 cm-1 near infrared spectral region. The measurements were carried out using a high-resolution Fourier Transform Spectrometer (FTS), where an electrodeless discharge lamp (EDL), excited using microwaves, was employed as the light source and InGaAs as the light detector. A specially designed setup was used to lower the plasma temperature of the medium so as to reduce the Doppler width and consequently to increase the spectral resolution of hfs components. A total of 183 lines with hfs splitting have been observed, out of which hfs in 53 spectral lines are reported for the first time. On the basis of hfs analysis, we derived the magnetic dipole and electric quadrupole coupling constants, A and B respectively for 30 even and 30 odd energy levels and are compared with the values available in the literature. New hfs values for 5 even and 4 odd levels are also reported here for the first time.

Theoretical research on the spin-Hamiltonian parameters of the rhombic W5+ centers in CaWO4:Y3+ crystal

NASA Astrophysics Data System (ADS)

Mei, Yang; Wei, Cheng-Fu; Zheng, Wen-Chen

2016-02-01

Detailed theoretical calculations for the spin-Hamiltonian parameters (g factors gi and hyperfine structure constants Ai, where i=x, y, z) of the rhombic W5+ center in CaWO4:Y3+ crystal are performed by using the high-order perturbation formulas for d1 ions in rhombic tetrahedral clusters with the ground state |dz2>. These formulas consist of the contributions from two mechanisms, the crystal-field (CF) mechanism connected with CF excited states in the vastly-used CF theory and the frequently-neglected charge-transfer (CT) mechanism related to CT excited states. The calculated results agree well with the experimental values. The calculations indicate that for W5+ ion (or other high valence state dn ions) in crystals, the model calculations of spin-Hamiltonian parameters should take both the CF and CT mechanisms into account. The signs of hyperfine structure constants Ai are suggested and the forming (or defect model) of rhombic W5+ center in CaWO4:Y3+ crystal is confirmed from the calculations.

Rotational Spectrum and Conformational Analysis of N-methyl-2-aminoethanol: Insights into the Shape of Adrenergic Neurotransmitters

NASA Astrophysics Data System (ADS)

Calabrese, Camilla; Maris, Assimo; Evangelisti, Luca; Piras, Anna; Parravicini, Valentina; Melandri, Sonia

2018-02-01

Abstract We describe an experimental and quantum chemical study for the accurate determination of the conformational space of small molecular systems governed by intramolecular non-covalent interactions. The model systems investigated belong to the biological relevant aminoalcohol’s family, and include 2-aminophenylethanol, 2-methylaminophenylethanol, noradrenaline, adrenaline 2-aminoethanol and N-methyl-2-aminoethanol. For the latter molecule, the rotational spectrum in the 6-18 and 59.6-74.4 GHz ranges was recorded in the isolated conditions of a free jet expansion. Based on the analysis of the rotational spectra, two different conformational species and 11 isotopologues were observed and their spectroscopic constants, including 14N-nuclear hyperfine coupling constants and methyl internal rotation barriers, were determined. From the experimental data a structural determination was obtained, which was also used to benchmark accurate quantum chemical calculations on the whole conformational space. Atom in molecules and non-covalent interactions theories allowed the characterization of the position of the intramolecular non-covalent interactions and the energies involved, highlighting the subtle balance responsible of the stabilization of all the molecular systems.

Application of the dual-kinetic-balance sets in the relativistic many-body problem of atomic structure

NASA Astrophysics Data System (ADS)

Beloy, Kyle; Derevianko, Andrei

2008-05-01

The dual-kinetic-balance (DKB) finite basis set method for solving the Dirac equation for hydrogen-like ions [V. M. Shabaev et al., Phys. Rev. Lett. 93, 130405 (2004)] is extended to problems with a non-local spherically-symmetric Dirac-Hartree-Fock potential. We implement the DKB method using B-spline basis sets and compare its performance with the widely- employed approach of Notre Dame (ND) group [W.R. Johnson, S.A. Blundell, J. Sapirstein, Phys. Rev. A 37, 307-15 (1988)]. We compare the performance of the ND and DKB methods by computing various properties of Cs atom: energies, hyperfine integrals, the parity-non-conserving amplitude of the 6s1/2-7s1/2 transition, and the second-order many-body correction to the removal energy of the valence electrons. We find that for a comparable size of the basis set the accuracy of both methods is similar for matrix elements accumulated far from the nuclear region. However, for atomic properties determined by small distances, the DKB method outperforms the ND approach.

Dynamic quadrupole interactions in semiconductors

NASA Astrophysics Data System (ADS)

Dang, Thien Thanh; Schell, Juliana; Lupascu, Doru C.; Vianden, Reiner

2018-04-01

The time differential perturbed angular correlation, TDPAC, technique has been used for several decades to study electric quadrupole hyperfine interactions in semiconductors such as dynamic quadrupole interactions (DQI) resulting from after-effects of the nuclear decay as well as static quadrupole interactions originating from static defects around the probe nuclei such as interstitial ions, stresses in the crystalline structure, and impurities. Nowadays, the quality of the available semiconductor materials is much better, allowing us to study purely dynamic interactions. We present TDPAC measurements on pure Si, Ge, GaAs, and InP as a function of temperature between 12 K and 110 K. The probe 111In (111Cd) was used. Implantation damage was recovered by thermal annealing. Si experienced the strongest DQI with lifetime, τg, increasing with rising temperature, followed by Ge. In contrast, InP and GaAs, which have larger band gaps and less electron concentration than Si and Ge in the same temperature range, presented no DQI. The results obtained also allow us to conclude that indirect band gap semiconductors showed the dynamic interaction, whereas the direct band gap semiconductors, restricted to GaAs and InP, did not.

Lorentz-symmetry test at Planck-scale suppression with nucleons in a spin-polarized 133Cs cold atom clock

NASA Astrophysics Data System (ADS)

Pihan-Le Bars, H.; Guerlin, C.; Lasseri, R.-D.; Ebran, J.-P.; Bailey, Q. G.; Bize, S.; Khan, E.; Wolf, P.

2017-04-01

We introduce an improved model that links the frequency shift of the 133Cs hyperfine Zeeman transitions |F =3 ,mF ⟩↔|F =4 ,mF ⟩ to the Lorentz-violating Standard Model extension (SME) coefficients of the proton and neutron. The new model uses Lorentz transformations developed to second order in boost and additionally takes the nuclear structure into account, beyond the simple Schmidt model used previously in Standard Model extension analyses, thereby providing access to both proton and neutron SME coefficients including the isotropic coefficient c˜T T. Using this new model in a second analysis of the data delivered by the FO2 dual Cs/Rb fountain at Paris Observatory and previously analyzed in [1], we improve by up to 13 orders of magnitude the present maximum sensitivities for laboratory tests [2] on the c˜Q, c˜T J, and c˜T T coefficients for the neutron and on the c˜Q coefficient for the proton, reaching respectively 10-20, 10-17, 10-13, and 10-15 GeV .

Hyperfine Fields in Nanocrystalline Fe0.48Al0.52

NASA Astrophysics Data System (ADS)

Szymański, K.; Satuła, D.; Dobrzyński, L.; Voronina, E.; Yelsukov, E. P.

2004-12-01

Mössbauer measurements with circularly polarized radiation were performed on a nanocrystalline, disordered Fe48Al52 alloy. The analysis of the data for various polarization states resulted in the characterization of the hyperfine magnetic field distribution and the dependence of the average z-component of hyperfine field on the chemical environment. An increasing number of Al in the first coordination shell causes not only a decrease of magnetic moments but also introduces noncollinearity.

X-ray Crystallographic, Multifrequency Electron Paramagnetic Resonance, and Density Functional Theory Characterization of the Ni(P(Cy)2N(tBu)2)2(n+) Hydrogen Oxidation Catalyst in the Ni(I) Oxidation State.

PubMed

Niklas, Jens; Westwood, Mark; Mardis, Kristy L; Brown, Tiara L; Pitts-McCoy, Anthony M; Hopkins, Michael D; Poluektov, Oleg G

2015-07-06

The Ni(I) hydrogen oxidation catalyst [Ni(P(Cy)2N(tBu)2)2](+) (1(+); P(Cy)2N(tBu)2 = 1,5-di(tert-butyl)-3,7-dicyclohexyl-1,5-diaza-3,7-diphosphacyclooctane) has been studied using a combination of electron paramagnetic resonance (EPR) techniques (X-, Q-, and D-band, electron-nuclear double resonance, hyperfine sublevel correlation spectroscopy), X-ray crystallography, and density functional theory (DFT) calculations. Crystallographic and DFT studies indicate that the molecular structure of 1(+) is highly symmetrical. EPR spectroscopy has allowed determination of the electronic g tensor and the spin density distribution on the ligands, and revealed that the Ni(I) center does not interact strongly with the potentially coordinating solvents acetonitrile and butyronitrile. The EPR spectra and magnetic parameters of 1(+) are found to be distinctly different from those for the related compound [Ni(P(Ph)2N(Ph)2)2](+) (4(+)). One significant contributor to these differences is that the molecular structure of 4(+) is unsymmetrical, unlike that of 1(+). DFT calculations on derivatives in which the R and R' groups are systematically varied have allowed elucidation of structure/substituent relationships and their corresponding influence on the magnetic resonance parameters.

Electron paramagnetic resonance of a 10B-containing heterocyclic radical

NASA Astrophysics Data System (ADS)

Eaton, Sandra S.; Ngendahimana, Thacien; Eaton, Gareth R.; Jupp, Andrew R.; Stephan, Douglas W.

2018-05-01

Electron paramagnetic resonance measurements for a 10B-containing heterocyclic phenanthrenedione radical, (C6F5)2B(O2C14H8), were made at X-band in 9:1 toluene:dichloromethane from 10 to 293 K and in toluene from 180 to 293 K. In well-deoxygenated 0.1 mM toluene solution at room temperature hyperfine couplings to 10B, four pairs of protons and five pairs of fluorines contribute to a continuous wave spectrum with many resolved lines. Hyperfine couplings were adjusted to provide the best fit for spectra of the radical enriched in 10B and the analogous radical synthesized with 10,11B in natural abundance, resulting in small refinements of the hyperfine coupling constants previously reported for the natural abundance sample. Electron spin relaxation rates at temperatures between 15 and 293 K were similar for samples containing 10B and natural isotope abundance. Analysis of electron spin echo envelope modulation and hyperfine correlation spectroscopy data at 80 K found Axx = -7.5 ± 0.3, Ayy = -8.5 ± 0.3, and Azz = -10.8 ± 0.3 MHz for 11B, which indicates small spin density on the boron. The spin echo and hyperfine spectroscopy data for the 10B -containing radical are consistent with the factor of 2.99 smaller hyperfine values for 10B than for 11B.

Proton electron nuclear double resonance from nitrosyl horse heart myoglobin: the role of His-E7 and Val-E11.

PubMed Central

Flores, M; Wajnberg, E; Bemski, G

2000-01-01

Electron nuclear double resonance (ENDOR) spectroscopy has been used to study protons in nitrosyl horse heart myoglobin (MbNO). (1)H ENDOR spectra were recorded for different settings of the magnetic field. Detailed analysis of the ENDOR powder spectra, using computer simulation, based on the "orientation-selection" principle, leads to the identification of the available protons in the heme pocket. We observe hyperfine interactions of the N(HisF8)-Fe(2+)-N(NO) complex with five protons in axial and with eight protons in the rhombic symmetry along different orientations, including those of the principal axes of the g-tensor. Protons from His-E7 and Val-E11 residues are identified in the two symmetries, rhombic and axial, exhibited by MbNO. Our results indicate that both residues are present inside the heme pocket and help to stabilize one particular conformation. PMID:10733988

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harvey-Collard, Patrick; Jacobson, N. Tobias; Rudolph, Martin

Individual donors in silicon chips are used as quantum bits with extremely low error rates. However, physical realizations have been limited to one donor because their atomic size causes fabrication challenges. Quantum dot qubits, in contrast, are highly adjustable using electrical gate voltages. This adjustability could be leveraged to deterministically couple donors to quantum dots in arrays of qubits. In this work, we demonstrate the coherent interaction of a 31P donor electron with the electron of a metal-oxide-semiconductor quantum dot. We form a logical qubit encoded in the spin singlet and triplet states of the two-electron system. We show thatmore » the donor nuclear spin drives coherent rotations between the electronic qubit states through the contact hyperfine interaction. This provides every key element for compact two-electron spin qubits requiring only a single dot and no additional magnetic field gradients, as well as a means to interact with the nuclear spin qubit.« less

Multiple stable states of a periodically driven electron spin in a quantum dot using circularly polarized light

NASA Astrophysics Data System (ADS)

Korenev, V. L.

2011-06-01

The periodical modulation of circularly polarized light with a frequency close to the electron spin resonance frequency induces a sharp change of the single electron spin orientation. Hyperfine interaction provides a feedback, thus fixing the precession frequency of the electron spin in the external and the Overhauser field near the modulation frequency. The nuclear polarization is bidirectional and the electron-nuclear spin system (ENSS) possesses a few stable states. The same physics underlie the frequency-locking effect for two-color and mode-locked excitations. However, the pulsed excitation with mode-locked laser brings about the multitudes of stable states in ENSS in a quantum dot. The resulting precession frequencies of the electron spin differ in these states by the multiple of the modulation frequency. Under such conditions ENSS represents a digital frequency converter with more than 100 stable channels.

Macroscopic quantum coherence in ferritin

NASA Astrophysics Data System (ADS)

Garg, Anupam

1996-04-01

In a breakthrough experiment, Awschalom et al. [ Phys. Rev. Lett. 68, 3092 (1992)] have demonstrated that the antiferromagnetic core in ferritin resonates between two states with oppositely directed Néel vectors, making it the first observation of MQC. A theory has been developed for this resonance including the effect of the 100 or so57Fe nuclear spins expected in each ferritin core. Since the hyperfine coupling is known to be ˜68 MHz and the MQC frequency is ˜1 MHz, the degeneracy of the Néel states, and with it, the MQC resonance, is destroyed in all ferritin particles except those with zero total staggered nuclear spin. From the measured size of λ″(ω), the energy being absorbed by the ferritin is at least 4000 times larger than the maximum permissible. Hence, the true importance of these experiments lies not in the narrow issue of MQC, but in the disproof of long cherished theoretical conservation laws.

Monovacancy paramagnetism in neutron-irradiated graphite probed by 13C NMR.

PubMed

Zhang, Z T; Xu, C; Dmytriieva, D; Molatta, S; Wosnitza, J; Wang, Y T; Helm, M; Zhou, Shengqiang; Kühne, H

2017-10-20

We report on the magnetic properties of monovacancy defects in neutron-irradiated graphite, probed by 13 C nuclear magnetic resonance spectroscopy. The bulk paramagnetism of the defect moments is revealed by the temperature dependence of the NMR frequency shift and spectral linewidth, both of which follow a Curie behavior, in agreement with measurements of the macroscopic magnetization. Compared to pristine graphite, the fluctuating hyperfine fields generated by the defect moments lead to an enhancement of the 13 C nuclear spin-lattice relaxation rate [Formula: see text] by about two orders of magnitude. With an applied magnetic field of 7.1 T, the temperature dependence of [Formula: see text] below about 10 K can well be described by a thermally activated form, [Formula: see text], yielding a singular Zeeman energy of ([Formula: see text]) meV, in excellent agreement with the sole presence of polarized, non-interacting defect moments.

Structure of Radicals from X-irradiated Guanine Derivatives: An Experimental and Computational Study of Sodium Guanosine Dihydrate Single Crystals

PubMed Central

Jayatilaka, Nayana; Nelson, William H.

2008-01-01

In sodium guanosine dihydrate single crystals, the guanine moiety is deprotonated at N1 due to growth from high-pH (>12) solutions. EPR and ENDOR study of crystals x-irradiated at 10 K detected evidence for three radical forms. Radical R1,characterized by two proton and two nitrogen hyperfine interactions, was identified as the product of net hydrogenation at N7 of the N1-deprotonated guanine unit. R1 exhibited an unusually distorted structure leading to net positive isotropic components of the hydrogen couplings. Radical R2, characterized by one proton and one nitrogen hyperfine coupling was identified as the primary electron loss product. This product is equivalent to that of deprotonation at N1 by the guanine cation and represents the first ENDOR characterization of that product. Radical R3, characterized by a single hydrogen hyperfine coupling, was identified as the product of net dehydrogenation at C1 of the ribose moiety. The identification of radicals R1-R3 was supported by DFT calculations on several possible structures using the B3LYP/6-311G(2df,p)//6-31G(d,p) approach. Radical R4, detected after warming the crystals to room temperature, was identified as the well-known product of net hydrogenation of C8 of the (N1-deprotonated) guanine component. Radical R1, evidently formed by protonation of the primary electron addition product, was present as roughly 60% of the total radicals detected at 10 K. Radical R2 was present as roughly 27% of the total yield, and the concentration of R3 contributed the remaining 13%. R3 is evidently the product of oneelectron oxidation followed by deprotonation; thus, the balance of oxidation and reduction products is approximately equal within experimental uncertainty. PMID:17249824

Charge radii of neutron deficient Fe 52 , 53 produced by projectile fragmentation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Minamisono, K.; Rossi, D. M.; Beerwerth, R.

Bunched-beam collinear laser spectroscopy is performed on neutron deficient 52,53Fe prepared through in-flight separation followed by a gas stopping. This novel scheme is a major step to reach nuclides far from the stability line in laser spectroscopy. Differential mean-square charge radii δmore » $$\\langle$$r 2$$\\rangle$$ of 52,53Fe are determined relative to stable 56Fe as δ$$\\langle$$r2$$\\rangle$$ 56,52=$-$0.034(13) fm 2 and δ$$\\langle$$r 2$$\\rangle$$56,53=$-$0.218(13) fm 2, respectively, from the isotope shift of atomic hyperfine structures. The multiconfiguration Dirac-Fock method is used to calculate atomic factors to deduce δ$$\\langle$$r 2$$\\rangle$$. The values of δ$$\\langle$$r 2$$\\rangle$$ exhibit a minimum at the N=28 neutron shell closure. The nuclear density functional theory with Fayans and Skyrme energy density functionals is used to interpret the data. As a result, the trend of δ$$\\langle$$r 2$$\\rangle$$ along the Fe isotopic chain results from an interplay between single-particle shell structure, pairing, and polarization effects and provides important data for understanding the intricate trend in the δ$$\\langle$$r 2$$\\rangle$$ of closed-shell Ca isotopes« less

Gate-defined Quantum Confinement in Suspended Bilayer Graphene

NASA Astrophysics Data System (ADS)

Allen, Monica

2013-03-01

Quantum confined devices in carbon-based materials offer unique possibilities for applications ranging from quantum computation to sensing. In particular, nanostructured carbon is a promising candidate for spin-based quantum computation due to the ability to suppress hyperfine coupling to nuclear spins, a dominant source of spin decoherence. Yet graphene lacks an intrinsic bandgap, which poses a serious challenge for the creation of such devices. We present a novel approach to quantum confinement utilizing tunnel barriers defined by local electric fields that break sublattice symmetry in suspended bilayer graphene. This technique electrostatically confines charges via band structure control, thereby eliminating the edge and substrate disorder that hinders on-chip etched nanostructures to date. We report clean single electron tunneling through gate-defined quantum dots in two regimes: at zero magnetic field using the energy gap induced by a perpendicular electric field and at finite magnetic fields using Landau level confinement. The observed Coulomb blockade periodicity agrees with electrostatic simulations based on local top-gate geometry, a direct demonstration of local control over the band structure of graphene. This technology integrates quantum confinement with pristine device quality and access to vibrational modes, enabling wide applications from electromechanical sensors to quantum bits. More broadly, the ability to externally tailor the graphene bandgap over nanometer scales opens a new unexplored avenue for creating quantum devices.

Charge radii of neutron deficient Fe 52 , 53 produced by projectile fragmentation

DOE PAGES

Minamisono, K.; Rossi, D. M.; Beerwerth, R.; ...

2016-12-15

Bunched-beam collinear laser spectroscopy is performed on neutron deficient 52,53Fe prepared through in-flight separation followed by a gas stopping. This novel scheme is a major step to reach nuclides far from the stability line in laser spectroscopy. Differential mean-square charge radii δmore » $$\\langle$$r 2$$\\rangle$$ of 52,53Fe are determined relative to stable 56Fe as δ$$\\langle$$r2$$\\rangle$$ 56,52=$-$0.034(13) fm 2 and δ$$\\langle$$r 2$$\\rangle$$56,53=$-$0.218(13) fm 2, respectively, from the isotope shift of atomic hyperfine structures. The multiconfiguration Dirac-Fock method is used to calculate atomic factors to deduce δ$$\\langle$$r 2$$\\rangle$$. The values of δ$$\\langle$$r 2$$\\rangle$$ exhibit a minimum at the N=28 neutron shell closure. The nuclear density functional theory with Fayans and Skyrme energy density functionals is used to interpret the data. As a result, the trend of δ$$\\langle$$r 2$$\\rangle$$ along the Fe isotopic chain results from an interplay between single-particle shell structure, pairing, and polarization effects and provides important data for understanding the intricate trend in the δ$$\\langle$$r 2$$\\rangle$$ of closed-shell Ca isotopes« less

Optically controlled locking of the nuclear field via coherent dark-state spectroscopy.

PubMed

Xu, Xiaodong; Yao, Wang; Sun, Bo; Steel, Duncan G; Bracker, Allan S; Gammon, Daniel; Sham, L J

2009-06-25

A single electron or hole spin trapped inside a semiconductor quantum dot forms the foundation for many proposed quantum logic devices. In group III-V materials, the resonance and coherence between two ground states of the single spin are inevitably affected by the lattice nuclear spins through the hyperfine interaction, while the dynamics of the single spin also influence the nuclear environment. Recent efforts have been made to protect the coherence of spins in quantum dots by suppressing the nuclear spin fluctuations. However, coherent control of a single spin in a single dot with simultaneous suppression of the nuclear fluctuations has yet to be achieved. Here we report the suppression of nuclear field fluctuations in a singly charged quantum dot to well below the thermal value, as shown by an enhancement of the single electron spin dephasing time T(2)*, which we measure using coherent dark-state spectroscopy. The suppression of nuclear fluctuations is found to result from a hole-spin assisted dynamic nuclear spin polarization feedback process, where the stable value of the nuclear field is determined only by the laser frequencies at fixed laser powers. This nuclear field locking is further demonstrated in a three-laser measurement, indicating a possible enhancement of the electron spin T(2)* by a factor of several hundred. This is a simple and powerful method of enhancing the electron spin coherence time without use of 'spin echo'-type techniques. We expect that our results will enable the reproducible preparation of the nuclear spin environment for repetitive control and measurement of a single spin with minimal statistical broadening.

Chirp echo Fourier transform EPR-detected NMR.

PubMed

Wili, Nino; Jeschke, Gunnar

2018-04-01

A new ultra-wide band (UWB) pulse EPR method is introduced for observing all nuclear frequencies of a paramagnetic center in a single shot. It is based on burning spectral holes with a high turning angle (HTA) pulse that excites forbidden transitions and subsequent detection of the hole pattern by a chirp echo. We term this method Chirp Echo Epr SpectroscopY (CHEESY)-detected NMR. The approach is a revival of FT EPR-detected NMR. It yields similar spectra and the same type of information as electron-electron double resonance (ELDOR)-detected NMR, but with a multiplex advantage. We apply CHEESY-detected NMR in Q band to nitroxides and correlate the hyperfine spectrum to the EPR spectrum by varying the frequency of the HTA pulse. Furthermore, a selective π pulse before the HTA pulse allows for detecting hyperfine sublevel correlations between transitions of one nucleus and for elucidating the coupling regime, the same information as revealed by the HYSCORE experiment. This is demonstrated on hexaaquamanganese(II). We expect that CHEESY-detected NMR is generally applicable to disordered systems and that our results further motivate the development of EPR spectrometers capable of coherent UWB excitation and detection, especially at higher fields and frequencies. Copyright © 2018 The Author(s). Published by Elsevier Inc. All rights reserved.

Lifetime and relative g factor measurements in 104 , 106 , 108Pd isotopes

NASA Astrophysics Data System (ADS)

Ilie, G.; Werner, V.; Radeck, D.; Ahn, T.; Beausang, C. W.; Bettermann, L.; Casperson, R. J.; Chevrier, R.; Cooper, N.; Bonniwell, T. C.; Heinz, A.; Holland, E.; McCarthy, D.; Pauerstein, B.; Smith, M. K.; Terry, J. R.; Williams, E.

2011-10-01

The purpose of this research was the proof-of-principle for the new g-plunger technique to measure the deorientation and the lifetime of a state after an inverse kinematics reaction. The deorientation effect is due to the hyperfine interaction between the nuclear spin and the surrounding electron configurations. The attenuation of γ-ray angular distributions has been measured for the 21+ and 41+ states of 104Pd, 106Pd and 108Pd. The beams with energies of 324 MeV, 330 MeV and 336 MeV, respectively, were Coulomb excited into their 21+ state on a 24Mg target. Forward scattered Mg was detected after passing a Cu foil, which served as a stopper for the beam. We measured the time-dependence of the attenuation as a function of distance, in parallel to measuring the lifetimes of the 21+ and 41+ states. This attenuation is used to measure the g factor of the decaying states relative to each other. In this work, hyperfine parameters have been calibrated for the Pd isotopes. The results of this work and a discussion of the parameterization used to fit the data in this work will be presented. Research was supported by the U.S. Department of Energy under Grant No. DE-FG02-91ER-40609.

Bandwidth-limited control and ringdown suppression in high-Q resonators.

PubMed

Borneman, Troy W; Cory, David G

2012-12-01

We describe how the transient behavior of a tuned and matched resonator circuit and a ringdown suppression pulse may be integrated into an optimal control theory (OCT) pulse-design algorithm to derive control sequences with limited ringdown that perform a desired quantum operation in the presence of resonator distortions of the ideal waveform. Inclusion of ringdown suppression in numerical pulse optimizations significantly reduces spectrometer deadtime when using high quality factor (high-Q) resonators, leading to increased signal-to-noise ratio (SNR) and sensitivity of inductive measurements. To demonstrate the method, we experimentally measure the free-induction decay of an inhomogeneously broadened solid-state free radical spin system at high Q. The measurement is enabled by using a numerically optimized bandwidth-limited OCT pulse, including ringdown suppression, robust to variations in static and microwave field strengths. We also discuss the applications of pulse design in high-Q resonators to universal control of anisotropic-hyperfine coupled electron-nuclear spin systems via electron-only modulation even when the bandwidth of the resonator is significantly smaller than the hyperfine coupling strength. These results demonstrate how limitations imposed by linear response theory may be vastly exceeded when using a sufficiently accurate system model to optimize pulses of high complexity. Copyright © 2012 Elsevier Inc. All rights reserved.

Magnetic correlations in La(2-x)Sr(x)CuO4 from NQR relaxation and specific heat

NASA Technical Reports Server (NTRS)

Borsa, F.; Rigamonti, A.

1990-01-01

La-139 and Cu-63 Nuclear Quadrupole Resonance (NQR) relaxation measurements in La(2-x)Sr(x)CuO4 for O = to or less than 0.3 and in the temperature range 1.6 + 450 K are analyzed in terms of Cu(++) magnetic correlations and dynamics. It is described how the magnetic correlations that would result from Cu-Cu exchange are reduced by mobile charge defects related to x-doping. A comprehensive picture is given which explains satisfactorily the x and T dependence of the correlation time, of the correlation length and of the Neel temperature T(sub n)(x) as well as being consistent with known electrical resistivity and magnetic susceptibility measurements. It is discussed how, in the superconducting samples, the mobile defects also cause the decrease, for T yields T(sub c)(+) of the hyperfine Cu electron-nucleus effective interaction, leading to the coexistence of quasi-localized, reduced magnetic moments from 3d Cu electrons and mobile oxygen p-hole carriers. The temperature dependence of the effective hyperfine field around the superconducting transition yields an activation energy which could be related to the pairing energy. New specific heat measurements are also presented and discussed in terms of the above picture.

Enzymatic mechanisms of biological magnetic sensitivity.

PubMed

Letuta, Ulyana G; Berdinskiy, Vitaly L; Udagawa, Chikako; Tanimoto, Yoshifumi

2017-10-01

Primary biological magnetoreceptors in living organisms is one of the main research problems in magnetobiology. Intracellular enzymatic reactions accompanied by electron transfer have been shown to be receptors of magnetic fields, and spin-dependent ion-radical processes can be a universal mechanism of biological magnetosensitivity. Magnetic interactions in intermediate ion-radical pairs, such as Zeeman and hyperfine (HFI) interactions, in accordance with proposed strict quantum mechanical theory, can determine magnetic-field dependencies of reactions that produce biologically important molecules needed for cell growth. Hyperfine interactions of electrons with nuclear magnetic moments of magnetic isotopes can explain the most important part of biomagnetic sensitivities in a weak magnetic field comparable to the Earth's magnetic field. The theoretical results mean that magnetic-field dependencies of enzymatic reaction rates in a weak magnetic field that can be independent of HFI constant a, if H < a, and are determined by the rate constant of chemical transformations in the enzyme active site. Both Zeeman and HFI interactions predict strong magnetic-field dependence in weak magnetic fields and magnetic-field independence of enzymatic reaction rate constants in strong magnetic fields. The theoretical results can explain the magnetic sensitivity of E. coli cell and demonstrate that intracellular enzymatic reactions are primary magnetoreceptors in living organisms. Bioelectromagnetics. 38:511-521, 2017. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Rabi oscillation and electron-spin-echo envelope modulation of the photoexcited triplet spin system in silicon

NASA Astrophysics Data System (ADS)

Akhtar, Waseem; Sekiguchi, Takeharu; Itahashi, Tatsumasa; Filidou, Vasileia; Morton, John J. L.; Vlasenko, Leonid; Itoh, Kohei M.

2012-09-01

We report on a pulsed electron paramagnetic resonance (EPR) study of the photoexcited triplet state (S=1) of oxygen-vacancy centers in silicon. Rabi oscillations between the triplet sublevels are observed using coherent manipulation with a resonant microwave pulse. The Hahn echo and stimulated echo decay profiles are superimposed with strong modulations known as electron-spin-echo envelope modulation (ESEEM). The ESEEM spectra reveal a weak but anisotropic hyperfine coupling between the triplet electron spin and a 29Si nuclear spin (I=1/2) residing at a nearby lattice site, that cannot be resolved in conventional field-swept EPR spectra.

53Cr NMR study of CuCrO2 multiferroic

NASA Astrophysics Data System (ADS)

Smol'nikov, A. G.; Ogloblichev, V. V.; Verkhovskii, S. V.; Mikhalev, K. N.; Yakubovskii, A. Yu.; Kumagai, K.; Furukawa, Y.; Sadykov, A. F.; Piskunov, Yu. V.; Gerashchenko, A. P.; Barilo, S. N.; Shiryaev, S. V.

2015-11-01

The magnetically ordered phase of the CuCrO2 single crystal has been studied by the nuclear magnetic resonance (NMR) method on 53Cr nuclei in the absence of an external magnetic field. The 53Cr NMR spectrum is observed in the frequency range νres = 61-66 MHz. The shape of the spectrum depends on the delay tdel between pulses in the pulse sequence τπ/2- t del-τπ- t del-echo. The spin-spin and spin-lattice relaxation times have been measured. Components of the electric field gradient, hyperfine fields, and the magnetic moment on chromium atoms have been estimated.

Copper ESEEM and HYSCORE through ultra-wideband chirp EPR spectroscopy.

PubMed

Segawa, Takuya F; Doll, Andrin; Pribitzer, Stephan; Jeschke, Gunnar

2015-07-28

The main limitation of pulse electron paramagnetic resonance (EPR) spectroscopy is its narrow excitation bandwidth. Ultra-wideband (UWB) excitation with frequency-swept chirp pulses over several hundreds of megahertz overcomes this drawback. This allows to excite electron spin echo envelope modulation (ESEEM) from paramagnetic copper centers in crystals, whereas up to now, only ESEEM of ligand nuclei like protons or nitrogens at lower frequencies could be detected. ESEEM spectra are recorded as two-dimensional correlation experiments, since the full digitization of the electron spin echo provides an additional Fourier transform EPR dimension. Thus, UWB hyperfine-sublevel correlation experiments generate a novel three-dimensional EPR-correlated nuclear modulation spectrum.

Electrically Driving Donor Spin Qubits in Silicon Using Photonic Bandgap Resonators

NASA Astrophysics Data System (ADS)

Sigillito, A. J.; Tyryshkin, A. M.; Lyon, S. A.

In conventional experiments, donor nuclear spin qubits in silicon are driven using radiofrequency (RF) magnetic fields. However, magnetic fields are difficult to confine at the nanoscale, which poses major issues for individually addressable qubits and device scalability. Ideally one could drive spin qubits using RF electric fields, which are easy to confine, but spins do not naturally have electric dipole transitions. In this talk, we present a new method for electrically controlling nuclear spin qubits in silicon by modulating the hyperfine interaction between the nuclear spin qubit and the donor-bound electron. By fabricating planar superconducting photonic bandgap resonators, we are able to use pulsed electron-nuclear double resonance (ENDOR) techniques to selectively probe both electrically and magnetically driven transitions for 31P and 75As nuclear spin qubits. The electrically driven spin resonance mechanism allows qubits to be driven at either their transition frequency, or at one-half their transition frequency, thus reducing bandwidth requirements for future quantum devices. Moreover, this form of control allows for higher qubit densities and lower power requirements compared to magnetically driven schemes. In our proof-of-principle experiments we demonstrate electrically driven Rabi frequencies of approximately 50 kHz for widely spaced (10 μm) gates which should be extendable to MHz for nanoscale devices.

Spectroscopy of a Synthetic Trapped Ion Qubit

NASA Astrophysics Data System (ADS)

Hucul, David; Christensen, Justin E.; Hudson, Eric R.; Campbell, Wesley C.

2017-09-01

133Ba+ has been identified as an attractive ion for quantum information processing due to the unique combination of its spin-1 /2 nucleus and visible wavelength electronic transitions. Using a microgram source of radioactive material, we trap and laser cool the synthetic A =133 radioisotope of barium II in a radio-frequency ion trap. Using the same, single trapped atom, we measure the isotope shifts and hyperfine structure of the 62P1 /2↔62S1 /2 and 62P1 /2↔52D3 /2 electronic transitions that are needed for laser cooling, state preparation, and state detection of the clock-state hyperfine and optical qubits. We also report the 62P1 /2↔52D3 /2 electronic transition isotope shift for the rare A =130 and 132 barium nuclides, completing the spectroscopic characterization necessary for laser cooling all long-lived barium II isotopes.

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

Angstrom-Resolution Magnetic Resonance Imaging of Single Molecules via Wave-Function Fingerprints of Nuclear Spins

NASA Astrophysics Data System (ADS)

Ma, Wen-Long; Liu, Ren-Bao

2016-08-01

Single-molecule sensitivity of nuclear magnetic resonance (NMR) and angstrom resolution of magnetic resonance imaging (MRI) are the highest challenges in magnetic microscopy. Recent development in dynamical-decoupling- (DD) enhanced diamond quantum sensing has enabled single-nucleus NMR and nanoscale NMR. Similar to conventional NMR and MRI, current DD-based quantum sensing utilizes the "frequency fingerprints" of target nuclear spins. The frequency fingerprints by their nature cannot resolve different nuclear spins that have the same noise frequency or differentiate different types of correlations in nuclear-spin clusters, which limit the resolution of single-molecule MRI. Here we show that this limitation can be overcome by using "wave-function fingerprints" of target nuclear spins, which is much more sensitive than the frequency fingerprints to the weak hyperfine interaction between the targets and a sensor under resonant DD control. We demonstrate a scheme of angstrom-resolution MRI that is capable of counting and individually localizing single nuclear spins of the same frequency and characterizing the correlations in nuclear-spin clusters. A nitrogen-vacancy-center spin sensor near a diamond surface, provided that the coherence time is improved by surface engineering in the near future, may be employed to determine with angstrom resolution the positions and conformation of single molecules that are isotope labeled. The scheme in this work offers an approach to breaking the resolution limit set by the "frequency gradients" in conventional MRI and to reaching the angstrom-scale resolution.

Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree-Fock methods

NASA Astrophysics Data System (ADS)

Kaupp, Martin; Arbuznikov, Alexei V.; Heßelmann, Andreas; Görling, Andreas

2010-05-01

The isotropic hyperfine coupling constants of the free N(S4) and P(S4) atoms have been evaluated with high-level post-Hartree-Fock and density-functional methods. The phosphorus hyperfine coupling presents a significant challenge to both types of methods. With large basis sets, MP2 and coupled-cluster singles and doubles calculations give much too small values for the phosphorus atom. Triple excitations are needed in coupled-cluster calculations to achieve reasonable agreement with experiment. None of the standard density functionals reproduce even the correct sign of this hyperfine coupling. Similarly, the computed hyperfine couplings depend crucially on the self-consistent treatment in exact-exchange density-functional theory within the optimized effective potential (OEP) method. Well-balanced auxiliary and orbital basis sets are needed for basis-expansion exact-exchange-only OEP approaches to come close to Hartree-Fock or numerical OEP data. Results from the localized Hartree-Fock and Krieger-Li-Iafrate approximations deviate notably from exact OEP data in spite of very similar total energies. Of the functionals tested, only full exact-exchange methods augmented by a correlation functional gave at least the correct sign of the P(S4) hyperfine coupling but with too low absolute values. The subtle interplay between the spin-polarization contributions of the different core shells has been analyzed, and the influence of even very small changes in the exchange-correlation potential could be identified.

Hyperfine Structure and Exchange Narrowing of Paramagnetic Resonance

DOE R&D Accomplishments Database

Townes, C. H.; Turkevich, J.

1950-01-01

Discussion of electronic paramagnetic resonance for the free radical ?, ?-diphenyl ?-picryl hydrazyl as observed by its effect on the transmission of microwave through a TE{sub 01} cavity with a small amount of the free radical placed approximately on the axis of the cavity; the half-width of this resonance at half maximum absorption was 1.45 oersteds.

EPR and FTIR spectroscopic studies of MO-Al2O3-Bi2O3-B2O3-MnO2(M = Pb, Zn and Cd) glasses

NASA Astrophysics Data System (ADS)

Lalitha Phani, A. V.; Sekhar, K. Chandra; Chakradhar, R. P. S.; Narasimha Chary, M.; Shareefuddin, Md

2018-03-01

Glasses of the system (30-x)MO-xAl2O3-15Bi2O3-54.5B2O3-0.5MnO2 [M = Pb, Zn & Cd] (x = 0, 5, 10 & 15 mol%) were prepared by the normal melt quenching method. The amorphous nature of the prepared glasses was confirmed by the XRD studies. The EPR and FTIR studies were carried out at room temperature (RT). The EPR spectra exhibited three resonance signals at g ≈ 2.0 with a hyperfine structure, an absorption around g = 4.3 and a distinct shoulder at g = 3.3. Deconvoluted spectra were drawn for g ≈ 2.0 to resolve the six hyperfine lines. The electron paramagnetic resonance signal at g ≈ 2.0 indicates that the Mn2+ ions are in nearly perfectly octahedral symmetry. The low field signals at g = 3.3 and g = 4.3 are attributed to the Mn2+ ion which are in distorted rhombic symmetries. The hyperfine (HF) splitting constant (A) values suggested that the bonding between Mn2+ ions and its ligands is ionic in nature. The presence of BO3 and BO4 borate units, metal oxide cation units, Mn2+ and Bi-O bond vibrations in BiO3 units were noticed from the FTIR spectra.

The gamut of alkoxy radicals

NASA Astrophysics Data System (ADS)

Box, Harold C.; Budzinski, Edwin E.; Freund, Harold G.

1984-12-01

It is shown that various radicals exhibiting diverse ESR and ENDOR spectral characteristics are nonetheless a closely related family of alkoxy radicals. The relationship is established by correlating the g tensor with crystal structure and by relating dihedral angles inferred from proton hyperfine couplings to dihedral angles inferred from the g tensor and crystal structure. The analysis also serves to demonstrate that an ESR absorption observed in x-irradiated single crystals of uridine 5'-monophosphate is due to an alkoxy radical.

RADIATIVE TRANSFER MODELING OF THE ENIGMATIC SCATTERING POLARIZATION IN THE SOLAR Na i D{sub 1} LINE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Belluzzi, Luca; Bueno, Javier Trujillo; Degl’Innocenti, Egidio Landi

2015-12-01

The modeling of the peculiar scattering polarization signals observed in some diagnostically important solar resonance lines requires the consideration of the detailed spectral structure of the incident radiation field as well as the possibility of ground level polarization, along with the atom's hyperfine structure and quantum interference between hyperfine F-levels pertaining either to the same fine structure J-level, or to different J-levels of the same term. Here we present a theoretical and numerical approach suitable for solving this complex non-LTE radiative transfer problem. This approach is based on the density-matrix metalevel theory (where each level is viewed as a continuousmore » distribution of sublevels) and on accurate formal solvers of the transfer equations and efficient iterative methods. We show an application to the D-lines of Na i, with emphasis on the enigmatic D{sub 1} line, pointing out the observable signatures of the various physical mechanisms considered. We demonstrate that the linear polarization observed in the core of the D{sub 1} line may be explained by the effect that one gets when the detailed spectral structure of the anisotropic radiation responsible for the optical pumping is taken into account. This physical ingredient is capable of introducing significant scattering polarization in the core of the Na i D{sub 1} line without the need for ground-level polarization.« less

The g$$p\\atop{2}$$ Experiment: A Measurement of the Proton's Spin Structure Functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zielinski, Ryan B.

The E08-027 (gmore » $$p\\atop{2}$$) experiment measured the spin structure functions of the proton at Jefferson Laboratory in Newport News, Va. Longitudinally polarized electrons were scattered from a transversely and longitudinally polarized solid ammonia target in Hall A, with the polarized NH$$_3$$ acting as an effective proton target. Focusing on small scattering angle events at the electron energies available at Jefferson Lab, the experiment covered a kinematic phase space of 0.02 GeV$^2$ $< Q^2 <$ 0.20 GeV$^2$ in the proton's resonance region. The spin structure functions, $$g_{1}^p(x,Q^2)$$ and $$g_{2}^p(x,Q^2)$$ , are extracted from an inclusive polarized cross section measurement of the electron-proton interaction. Integrated moments of $$g_1(x,Q^2)$$ are calculated and compared to theoretical predictions made by Chiral Perturbation Theory. The $$g_1(x,Q^2)$$ results are in agreement with previous measurements, but include a significant increase in statistical precision. The spin structure function contributions to the hyperfine energy levels in the hydrogen atom are also investigated. The $$g_2(x,Q^2)$$ measured contribution to the hyperfine splitting is the first ever experimental determination of this quantity. The results of this thesis suggest a disagreement of over 100% with previously published model results.« less

Cold Rydberg molecules

NASA Astrophysics Data System (ADS)

Raithel, Georg; Zhao, Jianming

2017-04-01

Cold atomic systems have opened new frontiers at the interface of atomic and molecular physics. These include research on novel types of Rydberg molecules. Three types of molecules will be reviewed. Long-range, homonuclear Rydberg molecules, first predicted in [1] and observed in [2], are formed via low-energy electron scattering of the Rydberg electron from a ground-state atom within the Rydberg atom's volume. The binding mostly arises from S- and P-wave triplet scattering. We use a Fermi model that includes S-wave and P-wave singlet and triplet scattering, the fine structure coupling of the Rydberg atom and the hyperfine structure coupling of the 5S1/2 atom (in rubidium [3]). The hyperfine structure gives rise to mixed singlet-triplet potentials for both low-L and high-L Rydberg molecules [3]. A classification into Hund's cases [3, 4, 5] will be discussed. The talk further includes results on adiabatic potentials and adiabatic states of Rydberg-Rydberg molecules in Rb and Cs. These molecules, which have even larger bonding length than Rydberg-ground molecules, are formed via electrostatic multipole interactions. The leading interaction term of neutral Rydberg-Rydberg molecules is between two dipoles, while for ionic Rydberg molecules it is between a dipole and a monopole. NSF (PHY-1506093), NNSF of China (61475123).

Hyperfine structure and isotope shift analysis of singly ionized titanium

NASA Astrophysics Data System (ADS)

Bouazza, Safa

2013-04-01

The even-parity low configuration system of Ti II has been considered on the basis of the experimental data found in the literature, and its fine structure has been reanalyzed by simultaneous parameterization of one- and two-body interactions for the model space (3d + 4s)3. Furthermore, the main one-electron hyperfine structure parameters for these configurations have been evaluated. For instance, for 3d24s1, a_{3{\\rm{d}}}^{01} = - {\\rm{63}}.{\\rm{2}}\\left( {{\\rm{3}}.{\\rm{1}}} \\right)\\,{\\rm{MHz}} and a_{4{\\rm{s}}}^{10} = - {\\rm{984}}.{\\rm{1}}\\left( {{\\rm{7}}.{\\rm{1}}} \\right)\\,{\\rm{MHz}} . Field shifts (FS) and specific mass shifts (SMS) of the main Ti II configurations are deduced by means of ab initio estimates combined with a small quantity of experimental isotope shift data available in the literature: FS(3d3) = -63.3 MHz, FS(3d24p1) = -49.7 MHz, FS(3d14s2) = 98.2 MHz, FS(4s24P1) = 163.4 MHz and SMS(3d3) = 1453.3 MHz, SMS(3d14s2) = -2179.7 MHz, …, referred to 3d24s1 for the pair Ti46-Ti48.

Structural investigation and electron paramagnetic resonance of vanadyl doped alkali niobium borate glasses.

PubMed

Agarwal, A; Sheoran, A; Sanghi, S; Bhatnagar, V; Gupta, S K; Arora, M

2010-03-01

Glasses with compositions xNb(2)O(5).(30-x)M(2)O.69B(2)O(3) (where M=Li, Na, K; x=0, 4, 8 mol%) doped with 1 mol% V(2)O(5) have been prepared using normal melt quench technique. The IR transmission spectra of the glasses have been studied over the range 400-4000 cm(-1). The changes caused by the addition of Nb(2)O(5) on the structure of these glasses have been reported. The electron paramagnetic resonance spectra of VO(2+) ions in these glasses have been recorded in X-band (9.14 GHz) at room temperature (300 K). The spin Hamiltonian parameters, dipolar hyperfine coupling parameter and Fermi contact interaction parameter have been calculated. It is observed that the resultant resonance spectra contain hyperfine structures (hfs) due to V(4+) ions which exist as VO(2+) ions in octahedral coordination with a tetragonal compression in the present glasses. The tetragonality of V(4+)O(6) complex decreases with increasing concentration of Nb(2)O(5). The 3d(xy) orbit contracts with increase in Nb(2)O(5):M(2)O ratio. Values of the theoretical optical basicity, Lambda(th), have also been reported. Copyright 2009 Elsevier B.V. All rights reserved.

Nuclear resonant forward scattering of synchrotron radiation by randomly oriented iron complexes which exhibit nuclear Zeeman interaction

NASA Astrophysics Data System (ADS)

Haas, M.; Realo, E.; Winkler, H.; Meyer-Klaucke, W.; Trautwein, A. X.; Leupold, O.; Rüter, H. D.

1997-12-01

An expression for the amplitude of a pulse of synchrotron radiation (SR) coherently scattered in forward direction by a randomly oriented Mössbauer absorber is derived from the theory of γ optics. It is assumed that the hyperfine splittings present in the Mössbauer nuclei can be described in the framework of the spin-Hamiltonian formalism. In the general case of a thick Mössbauer sample, which consists of randomly oriented paramagnetic iron-containing molecules (for example, a frozen solution of a 57Fe protein) in an applied magnetic field, the response of this sample on an incident monochromatic and fully polarized SR beam cannot be given analytically because of the integrations involved. The way to evaluate nuclear forward-scattering spectra for this general case numerically is outlined and results of calculations with a corresponding program package called SYNFOS are shown and compared with experimental results obtained by measurements of the high-spin iron (II) ``picket-fence'' porphyrin [Fe(CH3COO)TPpivP]- in an applied field of 6 T.

Coherent manipulation of quantum spin states in a single molecular nanomagnet

NASA Astrophysics Data System (ADS)

Wernsdorfer, Wolfgang

The endeavour of quantum electronics is driven by one of the most ambitious technological goals of today's scientists: the realization of an operational quantum computer (http://qurope.eu). We started to address this goal by the new research field of molecular quantum spintronics. The building blocks are magnetic molecules, i.e. well-defined spin qubits. We will discuss this still largely unexplored field and present our first results: For example, using a molecular spin-transistor, we achieved the electronic read-out of the nuclear spin of an individual metal atom embedded in an SMM. We could show very long spin lifetimes (>10 s). Using the hyperfine Stark effect, which transforms electric fields into local effective magnetic fields, we could not only tune the resonance frequency by several MHz, but also perform coherent quantum manipulations on a single nuclear qubit faster than a μs by means of electrical fields only, establishing the individual addressability of identical nuclear qubits. Using three different microwave frequencies, we could implement a simple four-level Grover algorithm. S. Thiele, F. Balestro, R. Ballou, S. Klyatskaya, M. Ruben, W. Wernsdorfer, Science 344, 1135 (2014).

Anomalous electron spin decoherence in an optically pumped quantum dot

NASA Astrophysics Data System (ADS)

Shi, Xiaofeng; Sham, L. J.

2013-03-01

We study the nuclear-spin-fluctuation induced spin decoherence of an electron (SDE) in an optically pumped quantum dot. The SDE is computed in terms of the steady distribution of the nuclear field (SDNF) formed through the hyperfine interaction (HI) with two different nuclear species in the dot. A feedback loop between the optically driven electron spin and the nuclear spin ensemble determines the SDNF [W. Yang and L. J. Sham, Phy. Rev. B 85, 235319(2012)]. Different from that work and others reviewed therein, where a bilinear HI, SαIβ , between the electron (or hole) spin S and the nuclear spin I is used, we use an effective nonlinear interaction of the form SαIβIγ derived from the Fermi-contact HI. Our feedback loop forms a multi-peak SDNF in which the SDE shows remarkable collapses and revivals in nanosecond time scale. Such an anomalous SDE results from a quantum interference effect of the electron Larmor precession in a multi-peak effective magnetic field. In the presence of a bilinear HI that suppresses the nuclear spin fluctuation, the non-Markovian SDE persists whenever there are finite Fermi contact interactions between two or more kinds of nuclei and the electron in the quantum dot. This work is supported by NSF(PHY 1104446) and the US Army Research Office MURI award W911NF0910406.

Research on Spectroscopy, Opacity, and Atmospheres

NASA Astrophysics Data System (ADS)

Kurucz, Robert L.

1996-01-01

The main accomplishment was the merging of all the atomic line data into one wavelength-sorted list that is simple to use. We have combined all the atomic files from a CDROM into 534,910 line files GFALL.DAT and GFELEN.DAT. These are the data we use to compute spectra. They are not up to date. References are given in GFALL.REF or GFELEK.REF. There are no references after 1988, and for light elements there are no references after 1979. One new development is the inclusion of hyperfine splitting for the iron group elements using hyperfine data from the literature through 1993. The data are very incomplete. We have supplied a program for splitting the line list for a species. It reads the hyperfine and isotopic splitting parameters for levels and computes the splittings whenever those levels appear. Lines with no splitting data are copied untouched. Because Sc, Mn, and Co are monoisotopic, only the hyperfine splittings are needed. Since 51V is much more abundant than 50V, the isotope shifts are small for 51V, and we approximate V with 51V. GFALLHYP.DAT has 754,946 lines including hyperfine Sc I, V I, Mn I, and Co I.

Single crystal X- and Q-band EPR spectroscopy of a binuclear Mn(2)(III,IV) complex relevant to the oxygen-evolving complex of photosystem II.

PubMed

Yano, Junko; Sauer, Kenneth; Girerd, Jean-Jacques; Yachandra, Vittal K

2004-06-23

The anisotropic g and hyperfine tensors of the Mn di-micro-oxo complex, [Mn(2)(III,IV)O(2)(phen)(4)](PF(6))(3).CH(3)CN, were derived by single-crystal EPR measurements at X- and Q-band frequencies. This is the first simulation of EPR parameters from single-crystal EPR spectra for multinuclear Mn complexes, which are of importance in several metalloenzymes; one of them is the oxygen-evolving complex in photosystem II (PS II). Single-crystal [Mn(2)(III,IV)O(2)(phen)(4)](PF(6))(3).CH(3)CN EPR spectra showed distinct resolved (55)Mn hyperfine lines in all crystal orientations, unlike single-crystal EPR spectra of other Mn(2)(III,IV) di-micro-oxo bridged complexes. We measured the EPR spectra in the crystal ab- and bc-planes, and from these spectra we obtained the EPR spectra of the complex along the unique a-, b-, and c-axes of the crystal. The crystal orientation was determined by X-ray diffraction and single-crystal EXAFS (Extended X-ray Absorption Fine Structure) measurements. In this complex, the three crystallographic axes, a, b, and c, are parallel or nearly parallel to the principal molecular axes of Mn(2)(III,IV)O(2)(phen)(4) as shown in the crystallographic data by Stebler et al. (Inorg. Chem. 1986, 25, 4743). This direct relation together with the resolved hyperfine lines significantly simplified the simulation of single-crystal spectra in the three principal directions due to the reduction of free parameters and, thus, allowed us to define the magnetic g and A tensors of the molecule with a high degree of reliability. These parameters were subsequently used to generate the solution EPR spectra at both X- and Q-bands with excellent agreement. The anisotropic g and hyperfine tensors determined by the simulation of the X- and Q-band single-crystal and solution EPR spectra are as follows: g(x) = 1.9887, g(y) = 1.9957, g(z) = 1.9775, and hyperfine coupling constants are A(III)(x) = |171| G, A(III)(y) = |176| G, A(III)(z) = |129| G, A(IV)(x) = |77| G, A(IV)(y) = |74| G, A(IV)(z) = |80| G.

ESR lineshape and {sup 1}H spin-lattice relaxation dispersion in propylene glycol solutions of nitroxide radicals – Joint analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kruk, D., E-mail: danuta.kruk@matman.uwm.edu.pl; Hoffmann, S. K.; Goslar, J.

2013-12-28

Electron Spin Resonance (ESR) spectroscopy and Nuclear Magnetic Relaxation Dispersion (NMRD) experiments are reported for propylene glycol solutions of the nitroxide radical: 4-oxo-TEMPO-d{sub 16} containing {sup 15}N and {sup 14}N isotopes. The NMRD experiments refer to {sup 1}H spin-lattice relaxation measurements in a broad frequency range (10 kHz–20 MHz). A joint analysis of the ESR and NMRD data is performed. The ESR lineshapes give access to the nitrogen hyperfine tensor components and the rotational correlation time of the paramagnetic molecule. The NMRD data are interpreted in terms of the theory of paramagnetic relaxation enhancement in solutions of nitroxide radicals, recentlymore » presented by Kruk et al. [J. Chem. Phys. 138, 124506 (2013)]. The theory includes the effect of the electron spin relaxation on the {sup 1}H relaxation of the solvent. The {sup 1}H relaxation is caused by dipole-dipole interactions between the electron spin of the radical and the proton spins of the solvent molecules. These interactions are modulated by three dynamic processes: relative translational dynamics of the involved molecules, molecular rotation, and electron spin relaxation. The sensitivity to rotation originates from the non-central positions of the interacting spin in the molecules. The electronic relaxation is assumed to stem from the electron spin–nitrogen spin hyperfine coupling, modulated by rotation of the radical molecule. For the interpretation of the NMRD data, we use the nitrogen hyperfine coupling tensor obtained from ESR and fit the other relevant parameters. The consistency of the unified analysis of ESR and NMRD, evaluated by the agreement between the rotational correlation times obtained from ESR and NMRD, respectively, and the agreement of the translation diffusion coefficients with literature values obtained for pure propylene glycol, is demonstrated to be satisfactory.« less

OPTESIM, a Versatile Toolbox for Numerical Simulation of Electron Spin Echo Envelope Modulation (ESEEM) that Features Hybrid Optimization and Statistical Assessment of Parameters

PubMed Central

Sun, Li; Hernandez-Guzman, Jessica; Warncke, Kurt

2009-01-01

Electron spin echo envelope modulation (ESEEM) is a technique of pulsed-electron paramagnetic resonance (EPR) spectroscopy. The analyis of ESEEM data to extract information about the nuclear and electronic structure of a disordered (powder) paramagnetic system requires accurate and efficient numerical simulations. A single coupled nucleus of known nuclear g value (gN) and spin I=1 can have up to eight adjustable parameters in the nuclear part of the spin Hamiltonian. We have developed OPTESIM, an ESEEM simulation toolbox, for automated numerical simulation of powder two- and three-pulse one-dimensional ESEEM for arbitrary number (N) and type (I, gN) of coupled nuclei, and arbitrary mutual orientations of the hyperfine tensor principal axis systems for N>1. OPTESIM is based in the Matlab environment, and includes the following features: (1) a fast algorithm for translation of the spin Hamiltonian into simulated ESEEM, (2) different optimization methods that can be hybridized to achieve an efficient coarse-to-fine grained search of the parameter space and convergence to a global minimum, (3) statistical analysis of the simulation parameters, which allows the identification of simultaneous confidence regions at specific confidence levels. OPTESIM also includes a geometry-preserving spherical averaging algorithm as default for N>1, and global optimization over multiple experimental conditions, such as the dephasing time ( ) for three-pulse ESEEM, and external magnetic field values. Application examples for simulation of 14N coupling (N=1, N=2) in biological and chemical model paramagnets are included. Automated, optimized simulations by using OPTESIM lead to a convergence on dramatically shorter time scales, relative to manual simulations. PMID:19553148

Mixing of the lowest-lying qqq configurations with JP =1/2- in different hyperfine interaction models

NASA Astrophysics Data System (ADS)

Chen, Jia; An, Chunsheng; Chen, Hong

2018-02-01

We investigate mixing of the lowest-lying qqq configurations with JP = 1/2- caused by the hyperfine interactions between quarks mediated by Goldstone Boson Exchange, One Gluon Exchange, and both Goldstone Boson and One Gluon exchange, respectively. The first orbitally excited nucleon, Σ, Λ and Ξ states are considered. Contributions of both the contact term and tensor term are taken into account. Our numerical results show that mixing of the studied configurations in the two employed hyperfine interaction models are very different. Therefore, the present results, which should affect the strong and electromagnetic decays of baryon resonances, may be used to examine the present employed hyperfine interaction models. Supported by National Natural Science Foundation of China (11675131,11645002), Chongqing Natural Science Foundation (cstc2015jcyjA00032) and Fundamental Research Funds for the Central Universities (SWU115020)

Ab initio calculations of torsionally mediated hyperfine splittings in E states of acetaldehyde

NASA Astrophysics Data System (ADS)

Xu, Li-Hong; Reid, E. M.; Guislain, B.; Hougen, J. T.; Alekseev, E. A.; Krapivin, I.

2017-12-01

Quantum chemistry packages can be used to predict with reasonable accuracy spin-rotation hyperfine interaction constants for methanol, which contains one methyl-top internal rotor. In this work we use one of these packages to calculate components of the spin-rotation interaction tensor for acetaldehyde. We then use torsion-rotation wavefunctions obtained from a fit to the acetaldehyde torsion-rotation spectrum to calculate the expected magnitude of hyperfine splittings analogous to those observed at relatively high J values in the E symmetry states of methanol. We find that theory does indeed predict doublet splittings at moderate J values in the acetaldehyde torsion-rotation spectrum, which closely resemble those seen in methanol, but that the factor of three decrease in hyperfine spin-rotation constants compared to methanol puts the largest of the acetaldehyde splittings a factor of two below presently available Lamb-dip resolution.

High-resolution internal state control of ultracold 23Na87Rb molecules

NASA Astrophysics Data System (ADS)

Guo, Mingyang; Ye, Xin; He, Junyu; Quéméner, Goulven; Wang, Dajun

2018-02-01

We report the full internal state control of ultracold 23Na87Rb molecules, including vibrational, rotational, and hyperfine degrees of freedom. Starting from a sample of weakly bound Feshbach molecules, we realize the creation of molecules in single hyperfine levels of both the rovibrational ground and excited states with a high-efficiency and high-resolution stimulated Raman adiabatic passage. This capability brings broad possibilities for investigating ultracold polar molecules with different chemical reactivities and interactions with a single molecular species. Moreover, starting from the rovibrational and hyperfine ground state, we achieve rotational and hyperfine control with one- and two-photon microwave spectroscopy to reach levels not accessible by the stimulated Raman transfer. The combination of these two techniques results in complete control over the internal state of ultracold polar molecules, which paves the way to study state-dependent molecular collisions and state-controlled chemical reactions.

Molecules in high spin states III: The millimeter/submillimeter-wave spectrum of the MnCl radical (X 7Σ+)

NASA Astrophysics Data System (ADS)

Halfen, D. T.; Ziurys, L. M.

2005-02-01

The pure rotational spectrum of the MnCl radical (X 7Σ+) has been recorded in the range 141-535 GHz using millimeter-submillimeter direct absorption spectroscopy. This work is the first time the molecule has been studied with rotational resolution in its ground electronic state. MnCl was synthesized by the reaction of manganese vapor, produced in a Broida-type oven, with Cl2. Transitions of both chlorine isotopomers were measured, as well as lines originating in several vibrationally excited states. The presence of several spin components and manganese hyperfine interactions resulted in quite complex spectra, consisting of multiple blended features. Because 42 rotational transitions were measured for Mn35Cl over a wide range of frequencies with high signal-to-noise, a very accurate set of rotational, fine structure, and hyperfine constants could be determined with the aid of spectral simulations. Spectroscopic constants were also determined for Mn37Cl and several vibrationally excited states. The values of the spin-rotation and spin-spin parameters were found to be relatively small (γ=11.2658 MHz and λ=1113.10 MHz for Mn35Cl); in the case of λ, excited electronic states contributing to the second-order spin-orbit interaction may be canceling each other. The Fermi contact hyperfine term was found to be large in manganese chloride with bF(Mn35Cl)=397.71 MHz, a result of the manganese 4s character mixing into the 12σ orbital. This orbital is spσ hybridized, and contains some Mn 4pσ character, as well. Hence, it also contributes to the dipolar constant c, which is small and positive for this radical (c=32.35 MHz for Mn35Cl). The hyperfine parameters in MnCl are similar to those of MnH and MnF, suggesting that the bonding in these three molecules is comparable.

Calculation of the spin-polarized electronic structure of an interstitial iron impurity in silicon

NASA Astrophysics Data System (ADS)

Katayama-Yoshida, H.; Zunger, Alex

1985-06-01

We apply our self-consistent, all-electron, spin-polarized Green's-function method within an impurity-centered, dynamic basis set to study the interstitial iron impurity in silicon. We use two different formulations of the interelectron interactions: the local-spin-density (LSD) formalism and the self-interaction-corrected (SIC) local-spin-density (SIC-LSD) formalism. We find that the SIC-LSD approach is needed to obtain the correct high-spin ground state of Si:Fe+. We propose a quantitative explanation to the observed donor ionization energy and the high-spin ground states for Si:Fe+ within the SIC-LSD approach. For both Si:Fe0 and Si:Fe+, this approach leads to a hyperfine field, contact spin density, and ionization energy in better agreement with experiments than the simple LSD approach. The apparent dichotomy between the covalently delocalized nature of Si:Fe as suggested on the one hand by its reduced hyperfine field (relative to the free atom) and extended spin density and by the occurrence of two closely spaced, stable charge states (within 0.4 eV) and on the other hand by the atomically localized picture (suggested, for example, by the stability of a high-spin, ground-state configuration) is resolved. We find a large reduction in the hyperfine field and contact spin density due to the covalent hybridization between the impurity 3d orbitals and the tails of the delocalized sp3 hybrid orbitals of the surrounding silicon atoms. Using the calculated results, we discuss (i) the underlying mechanism for the stability and plurality of charged states, (ii) the covalent reduction in the hyperfine field, (iii) the remarkable constancy of the impurity Mössbauer isomer shift for different charged states, (iv) comparison with the multiple charged states in ionic crystals, and (v) some related speculation about the mechanism of (Fe2+/Fe3+) oxidation-reduction ionizations in heme proteins and electron-transporting biological systems.

Molecules in high spin states III: the millimeter/submillimeter-wave spectrum of the MnCl radical (X (7)Sigma(+)).

PubMed

Halfen, D T; Ziurys, L M

2005-02-01

The pure rotational spectrum of the MnCl radical (X (7)Sigma(+)) has been recorded in the range 141-535 GHz using millimeter-submillimeter direct absorption spectroscopy. This work is the first time the molecule has been studied with rotational resolution in its ground electronic state. MnCl was synthesized by the reaction of manganese vapor, produced in a Broida-type oven, with Cl(2). Transitions of both chlorine isotopomers were measured, as well as lines originating in several vibrationally excited states. The presence of several spin components and manganese hyperfine interactions resulted in quite complex spectra, consisting of multiple blended features. Because 42 rotational transitions were measured for Mn(35)Cl over a wide range of frequencies with high signal-to-noise, a very accurate set of rotational, fine structure, and hyperfine constants could be determined with the aid of spectral simulations. Spectroscopic constants were also determined for Mn(37)Cl and several vibrationally excited states. The values of the spin-rotation and spin-spin parameters were found to be relatively small (gamma=11.2658 MHz and lambda=1113.10 MHz for Mn(35)Cl); in the case of lambda, excited electronic states contributing to the second-order spin-orbit interaction may be canceling each other. The Fermi contact hyperfine term was found to be large in manganese chloride with b(F)(Mn(35)Cl)=397.71 MHz, a result of the manganese 4s character mixing into the 12sigma orbital. This orbital is spsigma hybridized, and contains some Mn 4psigma character, as well. Hence, it also contributes to the dipolar constant c, which is small and positive for this radical (c=32.35 MHz for Mn(35)Cl). The hyperfine parameters in MnCl are similar to those of MnH and MnF, suggesting that the bonding in these three molecules is comparable.

57Fe Mössbauer study of stoichiometric iron-based superconductor CaKFe 4As 4: a comparison to KFe 2As 2 and CaFe 2As 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bud’ko, Sergey L.; Kong, Tai; Meier, William R.

57Fe Mössbauer spectra at different temperatures between ~5 and ~300 K were measured on an oriented mosaic of single crystals of CaKFe 4 As 4. The data indicate that is a well formed compound with narrow spectral lines, no traces of other, Fe – containing, secondary phases in the spectra and no static magnetic order. There is no discernible feature at the superconducting transition temperature in any of the hyperfine parameters. The temperature dependence of the quadrupole splitting approximately follows the empirical ‘ T 3/2 law’. Furthermore, the hyperfine parameters of CaKFe 4 As 4 are compared with those formore » measured in this work, and the literature data for CaFe 2 As 2, and were found to be in between those for these two, ordered, 122 compounds, in agreement with the gross view of CaKFe 4 As 4 as a structural analog of KFe 2 As 2 and CaFe 2 As 2 that has alternating Ca- and K-layers in the structure.« less

Effect of WO3 on EPR, structure and electrical conductivity of vanadyl doped WO3·M2O·B2O3 (M=Li, Na) glasses

NASA Astrophysics Data System (ADS)

Sheoran, A.; Agarwal, A.; Sanghi, S.; Seth, V. P.; Gupta, S. K.; Arora, M.

2011-12-01

Glasses with composition xWO3·(30-x)M2O·70B2O3 (M=Li, Na; 0≤x≤15) doped with 2 mol% V2O5 have been prepared using the melt-quench technique. The electron paramagnetic resonance spectra have been recorded in X-band (ν≈9.14 GHz) at room temperature (RT). The spin Hamiltonian parameters, dipolar hyperfine coupling parameter and Fermi contact interaction parameter have been calculated. It is observed that the resultant resonance spectra contain hyperfine structures (hfs) only due to V4+ ions, which exist as VO2+ ions in octahedral coordination with a tetragonal compression in the present glass system. The tetragonality increases with WO3:M2O ratio and also there is an expansion of 3dxy orbit of unpaired electron in the vanadium ion. The study of IR transmission spectra over a range 400-4000 cm-1 depicts the presence of WO6 group. The DC conductivity (σ) has been measured in the temperature range 423-623 K and is found to be predominantly ionic.

Properties of Gd{sub 2}O{sub 3} nanoparticles studied by hyperfine interactions and magnetization measurements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Correa, E. L., E-mail: eduardo.correa@usp.br; Bosch-Santos, B.; Cavalcante, F. H. M.

2016-05-15

The magnetic behavior of Gd{sub 2}O{sub 3} 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 {sup 111}In({sup 111}Cd) 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 particlesmore » 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.« less

57Fe Mössbauer study of stoichiometric iron-based superconductor CaKFe 4As 4: a comparison to KFe 2As 2 and CaFe 2As 2

DOE PAGES

Bud’ko, Sergey L.; Kong, Tai; Meier, William R.; ...

2017-07-06

57Fe Mössbauer spectra at different temperatures between ~5 and ~300 K were measured on an oriented mosaic of single crystals of CaKFe 4 As 4. The data indicate that is a well formed compound with narrow spectral lines, no traces of other, Fe – containing, secondary phases in the spectra and no static magnetic order. There is no discernible feature at the superconducting transition temperature in any of the hyperfine parameters. The temperature dependence of the quadrupole splitting approximately follows the empirical ‘ T 3/2 law’. Furthermore, the hyperfine parameters of CaKFe 4 As 4 are compared with those formore » measured in this work, and the literature data for CaFe 2 As 2, and were found to be in between those for these two, ordered, 122 compounds, in agreement with the gross view of CaKFe 4 As 4 as a structural analog of KFe 2 As 2 and CaFe 2 As 2 that has alternating Ca- and K-layers in the structure.« less

Ground state spectrum of methylcyanide

NASA Astrophysics Data System (ADS)

Šimečková, Marie; Urban, Štěpán; Fuchs, Ulrike; Lewen, Frank; Winnewisser, Gisbert; Morino, Isamu; Yamada, Koichi M. T.

2004-08-01

The rotational spectrum of methylcyanide (acetonitrile) in the ground vibrational state was measured in the spectral region from 91 to 810 GHz using the Cologne and Tsukuba spectrometers operated in the Doppler-limited and sub-Doppler saturation layouts. The resolution of the saturation Lamb-dip measurements is estimated to be about 1 kHz at the best of circumstances and the measuring accuracy of 10-60 kHz depending very sensitively on the quality of the spectrum. In the cases of rotational transitions with the low quantum number J ( J<18) and with a low difference of the rotational quantum numbers J- K, the resolved or partly resolved hyperfine structures of the rotational transitions were observed. Together with the most accurate data from the literature, the newly measured experimental data were analyzed using the traditional polynomial energy formula as well as the Padè approximant for the effective rotational Hamiltonian. The resulting rotational, centrifugal distortion, and hyperfine structure spectroscopic constants were obtained with a significantly higher accuracy than the ones listed in the literature. In addition, an anomalous accidental resonance was detected between the K=14 ground state levels and the K=12, + l levels in the excited v8=1 vibrational state.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Davaasuren, Bambar; Dashjav, Enkhtsetseg; Kreiner, Guido

The carboferrates RE{sub 15}[Fe{sub 8}C{sub 25}] (RE=Dy, Ho) were prepared from mixtures of the elements by arc-melting followed with subsequent annealing at 1373 K. The crystal structures were determined from single crystal X-ray diffraction data and revealed an isotypic relationship to Er{sub 15}[Fe{sub 8}C{sub 25}] (hP48, P321). The main feature of the crystal structure is given by Fe{sub 6} cluster units characterized by covalent Fe–Fe bonding interactions. {sup 57}Fe Mössbauer spectra of Dy{sub 15}[Fe{sub 8}C{sub 25}] were fitted by three subspectra with relative spectral weights of about 3:3:2 which is in general agreement with the crystal structure. Below 50 K,more » an onset of magnetic hyperfine fields at the three iron sites is observed which is supposed to be caused by dipolar fields arising from neighboring, slowly relaxing Dy magnetic moments. - Graphical abstract: Fe{sub 6}-cluster in the crystal structure of RE{sub 15}[Fe{sub 8}C{sub 25}], RE=Dy, Ho. - Highlights: • New carboferrates RE{sub 15}[Fe{sub 8}C{sub 25}] with RE=Dy, Ho have been synthesized. • The crystal structures were refined using single crystal X-ray data. • An orientational relationship between Fe{sub 6}-clusters and Fe in γ-Fe is outlined. • {sup 57}Fe Mössbauer spectra are in agreement with structural data from X-rays. • Magnetic hyperfine fields below 50 K are explained by dipolar fields from Dy atoms.« less

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.

47,49Ti NMR: hyperfine interactions in oxides and metals.

PubMed

Bastow, T J; Gibson, M A; Forwood, C T

1998-10-01

A 47,49Ti NMR characterisation is given of various polymorphs of TiO2 (anatase, rutile and brookite), Ti2O3, perovskites CaTiO3 and BaTiO3, FeTiO3, TiB2, titanium metal, the titanium aluminides Ti3Al, TiAl, TiAl2, TiAl3, and TiAg. Values of chemical or Knight shift, nuclear quadrupole coupling constant and asymmetry parameter were derived from the (1/2, -1/2) powder lineshapes. For TiB2, titanium metal, TiAl, and TiAl3, where +/- (1/2, 3/2), and higher satellite transitions were observed, a value for the axial component of the Knight shift was obtained.

Effects of nuclear spins on the transport properties of the edge of two-dimensional topological insulators

NASA Astrophysics Data System (ADS)

Hsu, Chen-Hsuan; Stano, Peter; Klinovaja, Jelena; Loss, Daniel

2018-03-01

The electrons in the edge channels of two-dimensional topological insulators can be described as a helical Tomonaga-Luttinger liquid. They couple to nuclear spins embedded in the host materials through the hyperfine interaction, and are therefore subject to elastic spin-flip backscattering on the nuclear spins. We investigate the nuclear-spin-induced edge resistance due to such backscattering by performing a renormalization-group analysis. Remarkably, the effect of this backscattering mechanism is stronger in a helical edge than in nonhelical channels, which are believed to be present in the trivial regime of InAs/GaSb quantum wells. In a system with sufficiently long edges, the disordered nuclear spins lead to an edge resistance which grows exponentially upon lowering the temperature. On the other hand, electrons from the edge states mediate an anisotropic Ruderman-Kittel-Kasuya-Yosida nuclear spin-spin interaction, which induces a spiral nuclear spin order below the transition temperature. We discuss the features of the spiral order, as well as its experimental signatures. In the ordered phase, we identify two backscattering mechanisms, due to charge impurities and magnons. The backscattering on charge impurities is allowed by the internally generated magnetic field, and leads to an Anderson-type localization of the edge states. The magnon-mediated backscattering results in a power-law resistance, which is suppressed at zero temperature. Overall, we find that in a sufficiently long edge the nuclear spins, whether ordered or not, suppress the edge conductance to zero as the temperature approaches zero.

Structural and magnetic study of Al{sup 3+} doped Ni{sub 0.75}Zn{sub 0.25}Fe{sub 2−x}Al{sub x}O{sub 4} nanoferrites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, L.; Rai, B.K.; Mishra, S.R.

2015-05-15

Graphical abstract: Hyperfine field of individual sites (inset) and weighted average hyperfine field as a function of Al{sup 3+} content for Ni{sub 0.75}Zn{sub 0.25}Fe{sub 2−x}Al{sub x}O{sub 4}. - Highlights: • Grain size reduction with Al{sup 3+} substitution. • Preferred occupancy of Al{sup 3+} at B site for higher Al{sup 3+} content. • Reduction in Ms, Tc, and hyperfine field with increasing Al{sup 3+} content. • Size dependent variation in coercivity. • Changes in isomer shift due to competing effect of volume and substitution. - Abstract: Nanostructured Al{sup 3+} doped Ni{sub 0.75}Zn{sub 0.25}Fe{sub 2−x}Al{sub x}O{sub 4} (x = 0.0, 0.2, 0.4,more » 0.6, 0.8, and 1.0) ferrites were synthesized via the wet chemical method. X-ray diffraction, transmission electron microscopy, and magnetization measurements have been used to investigate the structural and magnetic properties of spinel ferrites calcined at 950 °C. With the doping of Al{sup 3+}, the particle size of Ni{sub 0.75}Zn{sub 0.25}Fe{sub 2−x}Al{sub x}O{sub 4} first increased to 47 nm at x = 0.4 and then decreased down to 37 nm at x = 1. The main two absorption bands in IR spectra were observed around 600 cm{sup −1} and 400 cm{sup −1} corresponding to stretching vibration of tetrahedral and octahedral group Fe{sup 3+}–O{sup 2−}. Saturation magnetization and hyperfine field values decreased linearly with Al{sup 3+} due to magnetic dilution and the relative strengths of Fe–O–Me (Me = Fe, Ni, Zn, and Al) superexchanges. The coercive field showed an inverse dependence on ferrite particle size with minimum value of 82 Oe for x = 0.4. A continuous drop in Curie temperature was observed with the Al{sup 3+} substitution. From the Moessbauer spectral analysis and X-ray diffraction analysis, it is deduced that Al{sup 3+} for x < 0.4 has no obvious preference for either tetrahedral or octahedral site but has a greater preference for the B site for x > 0.4. In nutshell the study presents detailed structural and magnetic, and Moessbauer analysis of Ni{sub 0.75}Zn{sub 0.25}Fe{sub 2−x}Al{sub x}O{sub 4} ferrites.« less

Nuclear Spin Locking and Extended Two-Electron Spin Decoherence Time in an InAs Quantum Dot Molecule

NASA Astrophysics Data System (ADS)

Chow, Colin; Ross, Aaron; Steel, Duncan; Sham, L. J.; Bracker, Allan; Gammon, Daniel

2015-03-01

The spin eigenstates for two electrons confined in a self-assembled InAs quantum dot molecule (QDM) consist of the spin singlet state, S, with J = 0 and the triplet states T-, T0 and T+, with J = 1. When a transverse magnetic field (Voigt geometry) is applied, the two-electron system can be initialized to the different states with appropriate laser excitation. Under the excitation of a weak probe laser, non-Lorentzian lineshapes are obtained when the system is initialized to either T- or T+, where T- results in a ``resonance locking'' lineshape while T+ gives a ``resonance avoiding '' lineshape: two different manifestations of hysteresis showing the importance of memory in the system. These observations signify dynamic nuclear spin polarization (DNSP) arising from a feedback mechanism involving hyperfine interaction between lattice nuclei and delocalized electron spins, and Overhauser shift due to nuclear spin polarization. Using pump configurations that generate coherent population trapping, the isolation of the electron spin from the optical excitation shows the stabilization of the nuclear spin ensemble. The dark-state lineshape measures the lengthened electron spin decoherence time, from 1 ns to 1 μs. Our detailed spectra highlight the potential of QDM for realizing a two-qubit gate. This work is supported by NSF, ARO, AFOSR, DARPA, and ONR.

Performance of a GaAlAs laser diode stabilized on a hyperfine component of two-photon transitions in rubidium at 778 nm

NASA Astrophysics Data System (ADS)

Felder, Raymond; Touahri, D.; Acef, Ouali; Hilico, L.; Zondy, Jean-Jacques; Clairon, Andre; de Beauvoir, Beatrice; Biraben, Francois; Julien, Lucile; Nez, Francois; Millerioux, Yves P.

1995-04-01

The absolute frequency measurement of each hyperfine component of the 5S3/2 and 5S5/2 levels in rubidium was done at ENS more than one year ago using Ti-Sa lasers. We built two devices based on diode lasers to study some metrological properties. We measure the frequency differences between hyperfine components of the 5S5/2 level and we calculate the corresponding hyperfine constants. We also measure the frequency interval between the 5S3/2 and 5S5/2 levels using a Schottky diode. The measured stability in terms of Allan variance is 3*10-13t-1/2 up to 2000 s. The light shift is investigated and the difference between our two systems is 1.7 kHz. The repeatability of one system is better than 10-12 and will allow the absolute frequency measurement at this level via the LPTF frequency synthesis chain.

The optical pumping of alkali atoms using coherent radiation from semi-conductor injection lasers and incoherent radiation from resonance lamps

NASA Technical Reports Server (NTRS)

Singh, G.

1973-01-01

An experimental study for creating population differences in the ground states of alkali atoms (Cesium 133) is presented. Studies made on GaAs-junction lasers and the achievement of population inversions among the hyperfine levels in the ground state of Cs 133 by optically pumping it with radiation from a GaAs diode laser. Laser output was used to monitor the populations in the ground state hyperfine levels as well as to perform the hyperfine pumping. A GaAs laser operated at about 77 K was used to scan the 8521 A line of Cs 133. Experiments were performed both with neon-filled and with paraflint-coated cells containing the cesium vapor. Investigations were also made for the development of the triple resonance coherent pulse technique and for the detection of microwave induced hyperfine trasistions by destroying the phase relationships produced by a radio frequency pulse. A pulsed cesium resonance lamp developed, and the lamp showed clean and reproducible switching characteristics.

Influence of Fe-substitution on structural, magnetic and magnetocaloric properties of Nd2Fe17-xCox solid solutions

NASA Astrophysics Data System (ADS)

Bouchaala, N.; Jemmali, M.; Bartoli, T.; Nouri, K.; Hentech, I.; Walha, S.; Bessais, L.; Salah, A. Ben

2018-02-01

Nd2Fe17-xCox (x = 0 , 1 , 2 , 3 , 4) intermetallic compounds, obtained under arc-melting conditions, have been investigated by means of X-ray diffraction analysis (XRD), Mössbauer spectrometry and magnetic measurements. The Rietveld refinement revealed that the sample is a pure compound with rhombohedral Th2Zn17-type structure (R 3 bar m space group) with the following lattice parameters: a = 8.5792 (2) Å, c = 12.4615 (2) Å. Using Mössbauer spectrometry analysis coupled with structural consideration we have unambiguously determined the cobalt atoms preferred inequivalent crystallographic site. Nd2Fe17 show an increase of 3.5 T in their weighted average hyperfine fields upon cobalt substitution. Whatever the cobalt content, the hyperfine field of these compounds follow this sequence Hhf { 6 c } >Hhf { 9 d } >Hhf { 18 f } >Hhf { 18 h }. The magnetic measurements showed that the Curie temperature increases with the Co content. The magnetic entropy change (ΔSM) was estimated from isothermal magnetization curves and it increases from 3.35 J/Kg K for x = 0 to 5.83 J/Kg K for x = 2 at μ0 H = 1.6 T . The relative cooling power (RCP) is in the range of 11.6 J/kg (x = 0) and 16 J/kg (x = 2).

Electronic and Magnetic Structures, Magnetic Hyperfine Fields and Electric Field Gradients in UX3 (X = In, Tl, Pb) Intermetallic Compounds

NASA Astrophysics Data System (ADS)

Khan, Sajid; Yazdani-Kachoei, Majid; Jalali-Asadabadi, Saeid; Farooq, Muhammad Bilal; Ahmad, Iftikhar

2018-02-01

Cubic uranium compounds such as UX3 (X is a non-transition element of groups IIIA or IVA) exhibit highly diverse magnetic properties, including Pauli paramagnetism, spin fluctuation and anti-ferromagnetism. In the present paper, we explore the structural, electronic and magnetic properties as well as the hyperfine fields (HFFs) and electric field gradients (EFGs) with quadrupole coupling constant of UX3 (X = In, Tl, Pb) compounds using local density approximation, Perdew-Burke-Ernzerhof parametrization of generalized gradient approximation (PBE-GGA) including the Hubbard U parameter (GGA + U), a revised version of PBE-GGA that improves equilibrium properties of densely packed solids and their surfaces (PBEsol-GGA), and a hybrid functional (HF-PBEsol). The spin orbit-coupling calculations have been added to investigate the relativistic effect of electrons in these materials. The comparison between the experimental parameters and our calculated structural parameters we confirm the consistency and effectiveness of our theoretical tools. The computed magnetic moments show that magnetic moment increases from indium to lead in the UX3 family, and all these compounds are antiferromagnetic in nature. The EFGs and HFFs, as well as the quadrupole coupling constant of UX3 (X = In, Tl, Pb), are discussed in detail. These properties primarily originate from f and p states of uranium and post-transition sites.

Ultrafast Study of Dynamic Exchange Coupling in Ferromagnet/Oxide/Semiconductor Heterostructures

NASA Astrophysics Data System (ADS)

Ou, Yu-Sheng

Spintronics is the area of research that aims at utilizing the quantum mechanical spin degree of freedom of electrons in solid-state materials for information processing and data storage application. Since the discovery of the giant magnetoresistance, the field of spintronics has attracted lots of attention for its numerous potential advantages over contemporary electronics, such as less power consumption, high integration density and non-volatility. The realization of a spin battery, defined by the ability to create spin current without associated charge current, has been a long-standing goal in the field of spintronics. The demonstration of pure spin current in ferromagnet/nonmagnetic material hybrid structures by ferromagnetic resonance spin pumping has defined a thrilling direction for this field. As such, this dissertation targets at exploring the spin and magnetization dynamics in ferromagnet/oxide/semiconductor heterostructures (Fe/MgO/GaAs) using time-resolved optical pump-probe spectroscopy with the long-range goal of understanding the fundamentals of FMR-driven spin pumping. Fe/GaAs heterostructures are complex systems that contain multiple spin species, including paramagnetic spins (GaAs electrons), nuclear spins (Ga and As nuclei) and ferromagnetic spins (Fe). Optical pump-probe studies on their interplay have revealed a number of novel phenomena that has not been explored before. As such they will be the major focus of this dissertation. First, I will discuss the effect of interfacial exchange coupling on the GaAs free-carrier spin relaxation. Temperature- and field-dependent spin-resolved pump-probe studies reveal a strong correlation of the electron spin relaxation with carrier freeze-out, in quantitative agreement with a theoretical interpretation that at low temperatures the free-carrier spin lifetime is dominated by inhomogeneity in the local hyperfine field due to carrier localization. Second, we investigate the impact of tunnel barrier thickness on GaAs electron spin dynamics in Fe/MgO/GaAs heterostructures. Comparison of the Larmor frequency between samples with thick and thin MgO barriers reveals a four-fold variation in exchange coupling strength, and investigation of the spin lifetimes argues that inhomogeneity in the local hyperfine field dominates free-carrier spin relaxation across the entire range of barrier thickness. These results provide additional evidence to support the theory of hyperfine-dominated spin relaxation in GaAs. Third, we investigated the origin and dynamics of an emergent spin population by pump power and magnetic field dependent spin-resolved pump-probe studies. Power dependent study confirms its origin to be filling of electronic states in GaAs, and further field dependent studies reveal the impact of contact hyperfine coupling on the dynamics of electron spins occupying distinct electronic states. Beyond above works, we also pursue optical detection of dynamic spin pumping in Fe/MgO/GaAs heterostructures in parallel. I will discuss the development and progress that we have made toward this goal. This project can be simply divided into two phases. In the first phase, we focused on microwave excitation and optical detection of spin pumping. In the second phase, we focused on all-optical excitation and detection of spin pumping. A number of measurement strategies have been developed and executed in both stages to hunt for a spin pumping signal. I will discuss the preliminary data based upon them.

Theory for cross effect dynamic nuclear polarization under magic-angle spinning in solid state nuclear magnetic resonance: the importance of level crossings.

PubMed

Thurber, Kent R; Tycko, Robert

2012-08-28

We present theoretical calculations of dynamic nuclear polarization (DNP) due to the cross effect in nuclear magnetic resonance under magic-angle spinning (MAS). Using a three-spin model (two electrons and one nucleus), cross effect DNP with MAS for electron spins with a large g-anisotropy can be seen as a series of spin transitions at avoided crossings of the energy levels, with varying degrees of adiabaticity. If the electron spin-lattice relaxation time T(1e) is large relative to the MAS rotation period, the cross effect can happen as two separate events: (i) partial saturation of one electron spin by the applied microwaves as one electron spin resonance (ESR) frequency crosses the microwave frequency and (ii) flip of all three spins, when the difference of the two ESR frequencies crosses the nuclear frequency, which transfers polarization to the nuclear spin if the two electron spins have different polarizations. In addition, adiabatic level crossings at which the two ESR frequencies become equal serve to maintain non-uniform saturation across the ESR line. We present analytical results based on the Landau-Zener theory of adiabatic transitions, as well as numerical quantum mechanical calculations for the evolution of the time-dependent three-spin system. These calculations provide insight into the dependence of cross effect DNP on various experimental parameters, including MAS frequency, microwave field strength, spin relaxation rates, hyperfine and electron-electron dipole coupling strengths, and the nature of the biradical dopants.

27Al, 63Cu NMR spectroscopy and electrical transport in Heusler Cu-Mn-Al alloy powders

NASA Astrophysics Data System (ADS)

Nadutov, V. M.; Perekos, A. O.; Kokorin, V. V.; Trachevskii, V. V.; Konoplyuk, S. M.; Vashchuk, D. L.

2018-02-01

The ultrafine powder of the Heusler Cu-13,1Mn-12,6Al (wt.%) alloy produced by electrical spark dispersion (ESD) in ethanol and the pellets prepared by pressing of the powders and aged in various gas environment (air, Ar, vacuum) were studied by XRD, nuclear magnetic resonance, magnetic and electric transport methods. The constituent phases were identified as b.c.c. α-Cu-Mn-Al, f.c.c. γ-Cu-Mn-Al, Cu2MnAl, and oxides. The sizes of the coherently scattering domains (CSD) and the saturation magnetizations were in the range of 4-90 nm and 0-1.5 Am2/kg, respectively. 27Al and 63Cu NMR spectra of the powders and pellets have shown hyperfine structure caused by contributions from atomic nuclei of the constituent phases. The aging of pellets in different gas environments had effect on their phase composition but no effect on dispersion of the phases. In contrast to the as-cast alloy, electrical resistance of the pellets evidenced semiconducting behavior at elevated temperatures due to the presence of metal oxides formed on the surfaces of nanoparticles.

NMR studies of electronic structure in crystalline and amorphous Zr2PdH/x/

NASA Technical Reports Server (NTRS)

Bowman, R. C., Jr.; Johnson, W. L.; Maeland, A. J.; Rhim, W.-K.

1983-01-01

The proton Knight shifts and spin-lattice relaxation times have been measured in crystalline and amorphous Ze2PdH(x). Core polarization from the Zr d-band dominates the proton hyperfine interactions. The density of Fermi level d-electron states is reduced in the amorphous phase relative to the electron density in crystalline Zr2PdH(x).

Laser isotope separation of erbium and other isotopes

DOEpatents

Haynam, Christopher A.; Worden, Earl F.

1995-01-01

Laser isotope separation is accomplished using at least two photoionization pathways of an isotope simultaneously, where each pathway comprises two or more transition steps. This separation method has been applied to the selective photoionization of erbium isotopes, particularly for the enrichment of .sup.167 Er. The hyperfine structure of .sup.167 Er was used to find two three-step photoionization pathways having a common upper energy level.

Constraints on Exotic Spin-Dependent Interactions Between Matter and Antimatter from Antiprotonic Helium Spectroscopy

NASA Astrophysics Data System (ADS)

Ficek, Filip; Fadeev, Pavel; Flambaum, Victor V.; Jackson Kimball, Derek F.; Kozlov, Mikhail G.; Stadnik, Yevgeny V.; Budker, Dmitry

2018-05-01

Heretofore undiscovered spin-0 or spin-1 bosons can mediate exotic spin-dependent interactions between standard model particles. Here, we carry out the first search for semileptonic spin-dependent interactions between matter and antimatter. We compare theoretical calculations and spectroscopic measurements of the hyperfine structure of antiprotonic helium to constrain exotic spin- and velocity-dependent interactions between electrons and antiprotons.

Constraints on Exotic Spin-Dependent Interactions Between Matter and Antimatter from Antiprotonic Helium Spectroscopy.

PubMed

Ficek, Filip; Fadeev, Pavel; Flambaum, Victor V; Jackson Kimball, Derek F; Kozlov, Mikhail G; Stadnik, Yevgeny V; Budker, Dmitry

2018-05-04

Heretofore undiscovered spin-0 or spin-1 bosons can mediate exotic spin-dependent interactions between standard model particles. Here, we carry out the first search for semileptonic spin-dependent interactions between matter and antimatter. We compare theoretical calculations and spectroscopic measurements of the hyperfine structure of antiprotonic helium to constrain exotic spin- and velocity-dependent interactions between electrons and antiprotons.

Experimental determination of the field shift factor and the mass shift coefficient for the 1S0-3P1 spin-forbidden transition at 791 nm in neutral barium

NASA Astrophysics Data System (ADS)

Yu, Geng-Hua; Yan, Hui; Zhong, Jia-Qi; Liu, Hong; Zhu, Xiao-Ling; Yang, Wei

2018-01-01

The experimental measurements of the isotope shifts (ISs) for the 1S0-3P1 spin-forbidden transition at 791 nm in neutral barium have been carried out with a thermal barium atom beam. The hyperfine structure (HFS) constants a and b of the odd isotopes 137Ba and 135Ba for this transition have been extracted from the experimental results: a(137Ba) = 1149.9(1.0) MHz, b(137Ba)= -41.6(0.5) MHz, a(135Ba) = 1028.0(1.0) MHz, b(135Ba) = -27.5(0.5) MHz. The measured IS results with the reference isotope 138Ba are 183.7(1.0) MHz (137Ba-138Ba), 108.5(0.3) MHz (136Ba-138Ba) and 218.9(1.0) MHz (135Ba-138Ba). Our IS measurements are in good agreement with the previous experiments. The field shift (FS) factor Fk and the mass shift (MS) coefficient ΔKMS for this spin-forbidden transition have be determined experimentally as -3.19(4) GHz ṡ fm-2 and -242(20) GHz ṡ amu, respectively. The results provided herein could be used for further checks theoretically and experimentally, and could also contribute to the study on the nuclear structure of the barium isotopic nuclei.

Coherent coupling between a quantum dot and a donor in silicon

DOE PAGES

Harvey-Collard, Patrick; Jacobson, N. Tobias; Rudolph, Martin; ...

2017-10-18

Individual donors in silicon chips are used as quantum bits with extremely low error rates. However, physical realizations have been limited to one donor because their atomic size causes fabrication challenges. Quantum dot qubits, in contrast, are highly adjustable using electrical gate voltages. This adjustability could be leveraged to deterministically couple donors to quantum dots in arrays of qubits. In this work, we demonstrate the coherent interaction of a 31P donor electron with the electron of a metal-oxide-semiconductor quantum dot. We form a logical qubit encoded in the spin singlet and triplet states of the two-electron system. We show thatmore » the donor nuclear spin drives coherent rotations between the electronic qubit states through the contact hyperfine interaction. This provides every key element for compact two-electron spin qubits requiring only a single dot and no additional magnetic field gradients, as well as a means to interact with the nuclear spin qubit.« less

Monovacancy paramagnetism in neutron-irradiated graphite probed by ¹³C NMR.

PubMed

Zhang, Zhi Tao; Xu, C; Dmytriieva, Daryna; Molatta, Sebastian; Wosnitza, J; Wang, Y T; Helm, Manfred; Zhou, Shengqiang; Kuehne, Hannes

2017-09-18

We report on the magnetic properties of monovacancy defects in neutron-irradiated graphite, probed by $^{13}$C nuclear magnetic resonance spectroscopy. The bulk paramagnetism of the defect moments is revealed by the temperature dependence of the NMR frequency shift and spectral linewidth, both of which follow a Curie behavior, in agreement with measurements of the macroscopic magnetization. Compared to pristine graphite, the fluctuating hyperfine fields generated by the defect moments lead to an enhancement of the $^{13}$C nuclear spin-lattice relaxation rate $1/T_{1}$ by about two orders of magnitude. With an applied magnetic field of 7.1 T, the temperature dependence of $1/T_{1}$ below about 10 K can well be described by a thermally activated form, $1/T_{1}\\propto\\exp(-\\Delta/k_{B}T)$, yielding a singular Zeeman energy of ($0.41\\pm0.01$) meV, in excellent agreement with the sole presence of polarized, non-interacting defect moments. © 2017 IOP Publishing Ltd.

Development of a sensitive setup for laser spectroscopy studies of very exotic calcium isotopes

NASA Astrophysics Data System (ADS)

Garcia Ruiz, R. F.; Gorges, C.; Bissell, M.; Blaum, K.; Gins, W.; Heylen, H.; Koenig, K.; Kaufmann, S.; Kowalska, M.; Krämer, J.; Lievens, P.; Malbrunot-Ettenauer, S.; Neugart, R.; Neyens, G.; Nörtershäuser, W.; Yordanov, D. T.; Yang, X. F.

2017-04-01

An experimental setup for sensitive high-resolution measurements of hyperfine structure spectra of exotic calcium isotopes has been developed and commissioned at the COLLAPS beam line at ISOLDE, CERN. The technique is based on the radioactive detection of decaying isotopes after optical pumping and state selective neutralization (ROC) (Vermeeren et al 1992 Phys. Rev. Lett. 68 1679). The improvements and developments necessary to extend the applicability of the experimental technique to calcium isotopes produced at rates as low as few ions s-1 are discussed. Numerical calculations of laser-ion interaction and ion-beam simulations were explored to obtain the optimum performance of the experimental setup. Among the implemented features are a multi-step optical pumping region for sensitive measurements of isotopes with hyperfine splitting, a high-voltage platform for adequate control of low-energy ion beams and simultaneous β-detection of neutralized and remaining ions. The commissioning of the experimental setup, and the first online results on neutron-rich calcium isotopes are presented.

Calculating hyperfine couplings in large ionic crystals containing hundreds of QM atoms: subsystem DFT is the key.

PubMed

Kevorkyants, Ruslan; Wang, Xiqiao; Close, David M; Pavanello, Michele

2013-11-14

We present an application of the linear scaling frozen density embedding (FDE) formulation of subsystem DFT to the calculation of isotropic hyperfine coupling constants (hfcc's) of atoms belonging to a guanine radical cation embedded in a guanine hydrochloride monohydrate crystal. The model systems range from an isolated guanine to a 15,000 atom QM/MM cluster where the QM region is comprised of 36 protonated guanine cations, 36 chlorine anions, and 42 water molecules. Our calculations show that the embedding effects of the surrounding crystal cannot be reproduced by small model systems nor by a pure QM/MM procedure. Instead, a large QM region is needed to fully capture the complicated nature of the embedding effects in this system. The unprecedented system size for a relativistic all-electron isotropic hfcc calculation can be approached in this work because the local nature of the electronic structure of the organic crystals considered is fully captured by the FDE approach.

High-Resolution Rotational Spectrum, Dunham Coefficients, and Potential Energy Function of NaCl.

PubMed

Cabezas, C; Cernicharo, J; Quintana-Lacaci, G; Peña, I; Agundez, M; Prieto, L Velilla; Castro-Carrizo, A; Zuñiga, J; Bastida, A; Alonso, J L; Requena, A

2016-07-13

We report laboratory spectroscopy for the first time of the J = 1-0 and J = 2-1 lines of Na 35 Cl and Na 37 Cl in several vibrational states. The hyperfine structure has been resolved in both transitions for all vibrational levels, which permit us to predict with high accuracy the hyperfine splitting of the rotational transitions of the two isotopologues at higher frequencies. The new data have been merged with all previous works at microwave, millimeter, and infrared wavelengths and fitted to a series of mass-independent Dunham parameters and to a potential energy function. The obtained parameters have been used to compute a new dipole moment function, from which the dipole moment for infrared transitions up to Δ v = 8 has been derived. Frequency and intensity predictions are provided for all rovibrational transitions up to J = 150 and v = 8, from which the ALMA data of evolved stars can be modeled and interpreted.

Correlating nuclear frequencies by two-dimensional ELDOR-detected NMR spectroscopy.

PubMed

Kaminker, Ilia; Wilson, Tiffany D; Savelieff, Masha G; Hovav, Yonatan; Zimmermann, Herbert; Lu, Yi; Goldfarb, Daniella

2014-03-01

ELDOR (Electron Double Resonance)-detected NMR (EDNMR) is a pulse EPR experiment that is used to measure the transition frequencies of nuclear spins coupled to electron spins. These frequencies are further used to determine hyperfine and quadrupolar couplings, which are signatures of the electronic and spatial structures of paramagnetic centers. In recent years, EDNMR has been shown to be particularly useful at high fields/high frequencies, such as W-band (∼95 GHz, ∼3.5 T), for low γ quadrupolar nuclei. Although at high fields the nuclear Larmor frequencies are usually well resolved, the limited resolution of EDNMR still remains a major concern. In this work we introduce a two dimensional, triple resonance, correlation experiment based on the EDNMR pulse sequence, which we term 2D-EDNMR. This experiment allows circumventing the resolution limitation by spreading the signals in two dimensions and the observed correlations help in the assignment of the signals. First we demonstrate the utility of the 2D-EDNMR experiment on a nitroxide spin label, where we observe correlations between (14)N nuclear frequencies. Negative cross-peaks appear between lines belonging to different MS electron spin manifolds. We resolved two independent correlation patterns for nuclear frequencies arising from the EPR transitions corresponding to the (14)N mI=0 and mI=-1 nuclear spin states, which severely overlap in the one dimensional EDNMR spectrum. The observed correlations could be accounted for by considering changes in the populations of energy levels that S=1/2, I=1 spin systems undergo during the pulse sequence. In addition to these negative cross-peaks, positive cross-peaks appear as well. We present a theoretical model based on the Liouville equation and use it to calculate the time evolution of populations of the various energy levels during the 2D-EDNMR experiment and generated simulated 2D-EDMR spectra. These calculations show that the positive cross-peaks appear due to off resonance effects and/or nuclear relaxation effects. These results suggest that the 2D-EDNMR experiment can be also useful for relaxation pathway studies. Finally we present preliminary results demonstrating that 2D-EDNMR can resolve overlapping (33)S and (14)N signals of type 1 Cu(II) center in (33)S enriched Azurin. Copyright © 2014 Elsevier Inc. All rights reserved.

Hyperfine Induced Transitions as Diagnostics of Isotopic Composition and Densities of Low-Density Plasmas

NASA Astrophysics Data System (ADS)

Brage, Tomas; Judge, Philip G.; Aboussaïd, Abdellatif; Godefroid, Michel R.; Jönsson, Per; Ynnerman, Anders; Froese Fischer, Charlotte; Leckrone, David S.

1998-06-01

The J = 0 --> J' = 0 radiative transitions, usually viewed as allowed through two-photon decay, may also be induced by the hyperfine (HPF) interaction in atoms or ions having a nonzero nuclear spin. We compute new and review existing decay rates for the nsnp 3PoJ --> ns2 1SJ'=0 transitions in ions of the Be (n = 2) and Mg (n = 3) isoelectronic sequences. The HPF induced decay rates for the J = 0 --> J' = 0 transitions are many orders of magnitude larger than those for the competing two-photon processes, and when present are typically 1 or 2 orders of magnitude smaller than the decay rates of the magnetic quadrupole (J = 2 --> J' = 0) transitions for these ions. Several HPF induced transitions are potentially of astrophysical interest in ions of C, N, Na, Mg, Al, Si, K, Cr, Fe, and Ni. We highlight those cases that may be of particular diagnostic value for determining isotopic abundance ratios and/or electron densities from UV or EUV emission-line data. We present our atomic data in the form of scaling laws so that, given the isotopic nuclear spin and magnetic moment, a simple expression yields estimates for HPF induced decay rates. We examine some UV and EUV solar and nebular data in light of these new results and suggest possible applications for future study. We could not find evidence for the existence of HPF induced lines in the spectra we examined, but we demonstrate that existing data have come close to providing interesting upper limits. For the planetary nebula SMC N2, we derive an upper limit of 0.1 for 13C/12C from Goddard High-Resolution Spectrograph data obtained by Clegg. It is likely that more stringent limits could be obtained using newer data with higher sensitivities in a variety of objects.

Magnetism and Hyperfine Parameters in Iron Rich Gd_2Fe_{17-x}Si_x Intermetallics

NASA Astrophysics Data System (ADS)

Nouri, K.; Bartoli, T.; Chrobak, A.; Moscovici, J.; Bessais, L.

2018-04-01

Gd_2Fe_{17-x}Si_x (x = 0.25 , 0.5 and 1) samples were synthesized by arc melting and annealed at 1073 K for 1 week. X-ray diffraction analysis by the Rietveld method has shown that these materials crystallize in the rhombohedral Th_2Zn_{17} -type structure (space group R\\bar{3}m ). The Curie temperature increases with Si content x, whereas the unit-cell parameters decrease slightly. The temperature dependence of magnetization data revealed that Gd_2Fe_{17-x}Si_x exhibits a second-order ferromagnetic to paramagnetic phase transition in the vicinity of the Curie temperature. Exchange coupling parameters of R-R, M-M and R-M (R—rare earth, M—transition metal) have been determined from M(T) magnetization curves based on the mean field theory calculation. The magnetic entropy change Δ S_M and the relative cooling power were estimated from isothermal magnetization curves for all samples. In the proximity of {T}_C and in an applied field of 1.56 T, Δ S_M reached a maximum values of 1.38, 1.67 and 3.07 J/kg K for x = 0.25, 0.5 and 1, respectively. We have calculated the magnetic moment per Fe atom from magnetization measurements at 293 K up to 17 kOe, and it decreases with Si content. These results are verified by the Mössbauer spectrometry measurements obtained at the same temperature. The Mössbauer spectra analysis is based on the correlation between the Wigner-Seitz volume and the isomer-shift evolution of each specific site 6c, 9d, 18f, and 18h of the R\\bar{3} m structure. For all Si concentrations, the magnitude of the hyperfine fields are {H_HF}{6c} > {H_HF}{9d} > {H_HF}{18f} > {H_HF}{18h} . The mean hyperfine field decreases with the Si content.

Magnetism and Hyperfine Parameters in Iron Rich Gd_2Fe_{17-x}Si_x Intermetallics

NASA Astrophysics Data System (ADS)

Nouri, K.; Bartoli, T.; Chrobak, A.; Moscovici, J.; Bessais, L.

2018-07-01

Gd_2Fe_{17-x}Si_x (x = 0.25, 0.5 and 1) samples were synthesized by arc melting and annealed at 1073 K for 1 week. X-ray diffraction analysis by the Rietveld method has shown that these materials crystallize in the rhombohedral Th_2Zn_{17}-type structure (space group R\\bar{3}m). The Curie temperature increases with Si content x, whereas the unit-cell parameters decrease slightly. The temperature dependence of magnetization data revealed that Gd_2Fe_{17-x}Si_x exhibits a second-order ferromagnetic to paramagnetic phase transition in the vicinity of the Curie temperature. Exchange coupling parameters of R- R, M- M and R- M ( R—rare earth, M—transition metal) have been determined from M( T) magnetization curves based on the mean field theory calculation. The magnetic entropy change Δ S_M and the relative cooling power were estimated from isothermal magnetization curves for all samples. In the proximity of {T}_C and in an applied field of 1.56 T, Δ S_M reached a maximum values of 1.38, 1.67 and 3.07 J/kg K for x = 0.25, 0.5 and 1, respectively. We have calculated the magnetic moment per Fe atom from magnetization measurements at 293 K up to 17 kOe, and it decreases with Si content. These results are verified by the Mössbauer spectrometry measurements obtained at the same temperature. The Mössbauer spectra analysis is based on the correlation between the Wigner-Seitz volume and the isomer-shift evolution of each specific site 6 c, 9 d, 18 f, and 18 h of the R\\bar{3}m structure. For all Si concentrations, the magnitude of the hyperfine fields are {H_HF}{6c} > {H_HF}{9d} > {H_HF}{18f} > {H_HF}{18h}. The mean hyperfine field decreases with the Si content.

Synthesis, X-ray structure, magnetic resonance, and DFT analysis of a soluble copper(II) phthalocyanine lacking C-H bonds.

PubMed

Moons, Hans; Łapok, Łukasz; Loas, Andrei; Van Doorslaer, Sabine; Gorun, Sergiu M

2010-10-04

The synthesis, crystal structure, and electronic properties of perfluoro-isopropyl-substituted perfluorophthalocyanine bearing a copper atom in the central cavity (F(64)PcCu) are reported. While most halogenated phthalocyanines do not exhibit long-term order sufficient to form large single crystals, this is not the case for F(64)PcCu. Its crystal structure was determined by X-ray analysis and linked to the electronic properties determined by electron paramagnetic resonance (EPR). The findings are corroborated by density functional theory (DFT) computations, which agree well with the experiment. X-band continuous-wave EPR spectra of undiluted F(64)PcCu powder, indicate the existence of isolated metal centers. The electron-withdrawing effect of the perfluoroalkyl (R(f)) groups significantly enhances the complexes solubility in organic solvents like alcohols, including via their axial coordination. This coordination is confirmed by X-band (1)H HYSCORE experiments and is also seen in the solid state via the X-ray structure. Detailed X-band CW-EPR, X-band Davies and Mims ENDOR, and W-band electron spin-echo-detected EPR studies of F(64)PcCu in ethanol allow the determination of the principal g values and the hyperfine couplings of the metal, nitrogen, and fluorine nuclei. Comparison of the g and metal hyperfine values of F(64)PcCu and other PcCu complexes in different matrices reveals a dominant effect of the matrix on these EPR parameters, while variations in the ring substituents have only a secondary effect. The relatively strong axial coordination occurs despite the diminished covalency of the C-N bonds and potentially weakening Jahn-Teller effects. Surprisingly, natural abundance (13)C HYSCORE signals could be observed for a frozen ethanol solution of F(64)PcCu. The (13)C nuclei contributing to the HYSCORE spectra could be identified as the pyrrole carbons by means of DFT. Finally, (19)F ENDOR and easily observable paramagnetic NMR were found to relate well to the DFT computations, revealing negligible isotropic hyperfine (Fermi contact) contributions. The single-site isolation in solution and solid state and the relatively strong coordination of axial ligands, both attributed to the introduction of R(f) groups, are features important for materials and catalyst design.

Single ferromagnetic fluctuations in UCoGe revealed by 73Ge- and 59Co-NMR studies

NASA Astrophysics Data System (ADS)

Manago, Masahiro; Ishida, Kenji; Aoki, Dai

2018-02-01

73Ge and 59Co nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) measurements have been performed on a 73Ge-enriched single-crystalline sample of the ferromagnetic superconductor UCoGe in the paramagnetic state. The 73Ge NQR parameters deduced from NQR and NMR are close to those of another isostructural ferromagnetic superconductor URhGe. The Knight shifts of the Ge and Co sites are well scaled to each other when the magnetic field is parallel to the b or c axis. The hyperfine coupling constants of Ge are estimated to be close to those of Co. The large difference of spin susceptibilities between the a and b axes could lead to the different response of the superconductivity and ferromagnetism with the field parallel to these directions. The temperature dependence of the nuclear spin-lattice relaxation rates 1 /T1 at the two sites is similar to each other above 5 K. These results indicate that the itinerant U-5 f electrons are responsible for the ferromagnetism in this compound, consistent with previous studies. The similarities and differences in the three ferromagnetic superconductors are discussed.

New Tests for Variations of the Fine Structure Constant

NASA Technical Reports Server (NTRS)

Prestage, John D.

1995-01-01

We describe a new test for possible variations of the fine structure constant, by comparisons of rates between clocks based on hyperfine transitions in alkali atomos with different atomic number Z. H- maser, Cs and Hg+ clocks have a different dependence on ia relativistic contributions of order (Z. Recent H-maser vs Hg+ clock comparison data improves laboratory limits on a time variation by 100-fold to giveFuture laser cooled clocks (Be+, Rb, Cs, Hg+, etc.), when compared, will yield the most senstive of all tests for.

Investigation of Rubidium Hyperfine Structure Frequency Stabilization Mechanisms.

DTIC Science & Technology

1984-08-01

Frueholtz, and C. H. Volk, Phys. Rev. A 27, 1914 (1983). 4. C. Cohen-Tannoudji, Metrologia 13, 161 (1977). 5. W. Happer, and A. C. Tam, Phys. Rev. A 16, 1877...w U C) ED W mF w c M0 -0 Dm U(i2 DOW V) ZivF 00. LA *I U-(JL OLLIAJ - (I 0 7 a I I ~w..-..- ~ * * ~ -~.’,** ~-, .*h4w.’.-* .- ,-~-. . .- * 8

Laser isotope separation of erbium and other isotopes

DOEpatents

Haynam, C.A.; Worden, E.F.

1995-08-22

Laser isotope separation is accomplished using at least two photoionization pathways of an isotope simultaneously, where each pathway comprises two or more transition steps. This separation method has been applied to the selective photoionization of erbium isotopes, particularly for the enrichment of {sup 167}Er. The hyperfine structure of {sup 167}Er was used to find two three-step photoionization pathways having a common upper energy level. 3 figs.

Abundances of Copper and Zinc in Stars of the Galactic Thin and Thick Disks

NASA Astrophysics Data System (ADS)

Gorbaneva, T. I.; Mishenina, T. V.; Basak, N. Yu.; Soubiran, C.; Kovtyukh, V. V.

The spectra of studied stars were obtained with the ELODIE spectrograph at the 1.93-m telescope of the Observatoire de Haute Provence (France). The determination of Cu and Zn abundances was carried out in LTE assumption by model atmosphere method, for Cu the hyperfine structure was taken into account. Cu and Zn abundance trends for thin and thick disk's stars are presented.

Modification of structural and magnetic properties of soft magnetic multi-component metallic glass by 80 MeV 16O6+ ion irradiation

NASA Astrophysics Data System (ADS)

Kane, S. N.; Shah, M.; Satalkar, M.; Gehlot, K.; Kulriya, P. K.; Avasthi, D. K.; Sinha, A. K.; Modak, S. S.; Ghodke, N. L.; Reddy, V. R.; Varga, L. K.

2016-07-01

Effect of 80 MeV 16O6+ ion irradiation in amorphous Fe77P8Si3C5Al2Ga1B4 alloy is reported. Electronic energy loss induced modifications in the structural and, magnetic properties were monitored by synchrotron X-ray diffraction (SXRD), Mössbauer and, magnetic measurements. Broad amorphous hump seen in SXRD patterns reveals the amorphous nature of the studied specimens. Mössbauer measurements suggest that: (a) alignment of atomic spins within ribbon plane, (b) changes in average hyperfine field suggests radiation-induced decrease in the inter atomic distance around Mössbauer (Fe) atom, (c) hyperfine field distribution confirms the presence of non-magnetic elements (e.g. - B, P, C) in the first near-neighbor shell of the Fe atom, thus reducing its magnetic moment, and (d) changes in isomer shift suggests variation in average number of the metalloid near neighbors and their distances. Minor changes in soft magnetic behavior - watt loss and, coercivity after an irradiation dose of 2 × 1013 ions/cm2 suggests prospective application of Fe77P8Si3C5Al2Ga1B4 alloy as core material in accelerators (radio frequency cavities).

Isotropic Inelastic Collisions in a Multiterm Atom with Hyperfine Structure

NASA Astrophysics Data System (ADS)

Belluzzi, Luca; Landi Degl'Innocenti, Egidio; Trujillo Bueno, Javier

2015-10-01

A correct modeling of the scattering polarization profiles observed in some spectral lines of diagnostic interest, the sodium doublet being one of the most important examples, requires taking hyperfine structure (HFS) and quantum interference between different J-levels into account. An atomic model suitable for taking these physical ingredients into account is the so-called multiterm atom with HFS. In this work, we introduce and study the transfer and relaxation rates due to isotropic inelastic collisions with electrons, which enter the statistical equilibrium equations (SEE) for the atomic density matrix of this atomic model. Under the hypothesis that the electron-atom interaction is described by a dipolar operator, we provide useful relations between the rates describing the transfer and relaxation of quantum interference between different levels (whose numerical values are in most cases unknown) and the usual rates for the atomic level populations, for which experimental data and/or approximate theoretical expressions are generally available. For the particular case of a two-term atom with HFS, we present an analytical solution of the SEE for the spherical statistical tensors of the upper term, including both radiative and collisional processes, and we derive the expression of the emission coefficient in the four Stokes parameters. Finally, an illustrative application to the Na i D1 and D2 lines is presented.

Superconductivity in LaCu 6 and possible applications

NASA Astrophysics Data System (ADS)

Herrmannsdörfer, Thomas; Pobell, Frank; Sebek, Josef; Svoboda, Pavel

2003-05-01

We have measured the ac susceptibility and resistivity of highly pure samples of the intermetallic compound LaCu6 down to ultralow temperatures. We have prepared the samples by arc melting of stoichiometric amounts of 99.99% La and 99.9999% Cu in a water-cooled copper crucible under Ar protective atmosphere and analysed them by X-ray diffraction and SQUID magnetometry. At T⩽Tc=0.16 K we observe a superconducting transition. Due to the manifold physical properties of isostructural ReCu6 compounds (e.g. RE = Ce: heavy fermion system, RE=Pr: hyperfine enhanced nuclear spin system, RE = Nd: electronic antiferromagnet), numerous studies of interplay phenomena may become possible in the quasibinary compounds RE1-xLaxCu6, respectively.

Determining the Topology of Integral Membrane Peptides Using EPR Spectroscopy

PubMed Central

Inbaraj, Johnson J.; Cardon, Thomas B.; Laryukhin, Mikhail; Grosser, Stuart M.

2008-01-01

This paper reports on the development of a new structural biology technique for determining the membrane topology of an integral membrane protein inserted into magnetically aligned phospholipid bilayers (bicelles) using EPR spectroscopy. The nitroxide spin probe, 2,2,6,6-tetramethylpiperidine-1-oxyl-4-amino-4-carboxylic acid (TOAC) was attached to the pore-lining transmembrane domain (M2δ) of the nicotinic acetylcholine receptor (AChR) and incorporated into a bicelle. The corresponding EPR spectra revealed hyperfine splittings that were highly dependent on the macroscopic orientation of the bicelles with respect to the static magnetic field. The helical tilt of the peptide can be easily calculated using the hyperfine splittings gleaned from the orientational dependent EPR spectra. A helical tilt of 14° was calculated for the M2δ peptide with respect to the bilayer normal of the membrane, which agrees well with previous 15N solid-state NMR studies. The helical tilt of the peptide was verified by simulating the corresponding EPR spectra using the standardized MOMD approach. This new method is advantageous because: (1) bicelle samples are easy to prepare, (2) the helical tilt can be directly calculated from the orientational-dependent hyperfine splitting in the EPR spectra, and (3) EPR spectroscopy is approximately 1000 fold more sensitive than 15N solid-state NMR spectroscopy; thus, the helical tilt of an integral membrane peptide can be determined with only 100 μg of peptide. The helical tilt can be determined more accurately by placing TOAC spin labels at several positions with this technique. PMID:16848493

The Effective Hamiltonian for the Ground State of 207Pb19F and New Measurements of the Fine Structure Spectrum Near 1.2 μ m.

NASA Astrophysics Data System (ADS)

Mawhorter, Richard; Murphey, Benjamin; Baum, Alexander; Sears, Trevor J.; Yang, T. Zh.; Rupasinghe, P. M.; McRaven, C. P.; Shafer-Ray, N. E.; Alphei, Lukas D.; Grabow, Jens-Uwe.

2011-06-01

We have measured rotational transitions in the ground, X_1 ^2Π1/2, electronic state of naturally occuring isotopomers of PbF in a supersonic free jet Fourier transform microwave spectrometer. The data for 207Pb19F is particularly interesting because it is a candidate for a future experimental e-EDM measurement. To fit the data for this species to the measurement precision, the nuclear spin-spin dipolar interaction and a second term that can be equivalently viewed as a centrifugal distortion correction to the familiar Frosch and Foley hyperfine coupling terms, or an Ω- dependent correction to the nuclear spin-rotational coupling are required, in addition to the standard terms. To characterize the higher X_2 ^2Π3/2 component of the ground state of PbF, we are attempting a direct measurement of transitions between the two components in a slit jet-cooled sample using a frequency comb-referenced extended cavity diode laser. This spectrum was originally detected in a hot source by Fourier transform near-infrared spectroscopy, but low-J transitions were unresolved at that time. Acknowledgments: Work at Brookhaven National Laboratory was carried out under Contract No. DE-AC02-98CH10886 with the U.S. Department of Energy. Work by N. E. Shafer-Ray was performed with support from the National Science Foundatation award NSF-0855431. J.-U. Grabow ackonwledges funding from the Deutsche Forschungsgemeinschaft and the Land Niedersachsen. K. Ziebarth, K. Setzer, O. Shestakov and E. Fink J. Molec. Spectrosc. 191, 108 1998.

The nuclear quadrupole coupling constants and the structure of the para-para ammonia dimer

NASA Astrophysics Data System (ADS)

Heineking, N.; Stahl, W.; Olthof, E. H. T.; Wormer, P. E. S.; van der Avoird, A.; Havenith, M.

1995-06-01

Expressions are derived for the nuclear quadrupole splittings in the E3 and E4 (para-para) states of (NH3)2 and it is shown that these can be matched with the standard expressions for rigid rotors with two identical quadrupolar nuclei. The matching is exact only when the off-diagonal Coriolis coupling is neglected. However, the selection rules for rotational transitions are just opposite to those for the rigid rotor. Hyperfine splittings are measured for the J=2←1 transitions in the E3 and E4 states with ‖K‖=1; the quadrupole coupling constants χaa=0.1509(83) MHz and χbb-χcc=2.8365(83) MHz are extracted from these measurements by the use of the above mentioned correspondence with the rigid rotor expressions. The corresponding results are also calculated, with and without the Coriolis coupling, from the six-dimensional vibration-rotation-tunneling (VRT) wave functions of (NH3)2, which were previously obtained by Olthof et al. [E.H.T. Olthof, A. van der Avoird, and P.E.S. Wormer, J. Chem. Phys. 101, 8430 (1994)]. From the comparison of χaa with the measured value it follows that the semiempirical potential and the resulting VRT states of Olthof et al. are very accurate along the interchange (ϑA,ϑB) coordinate. From χbb-χcc it follows that this potential is probably too soft in the dihedral angle γ¯=γA-γB, which causes the torsional amplitude to be larger than derived from the experiment.

Research on Spectroscopy, Opacity, and Atmospheres

NASA Astrophysics Data System (ADS)

Kurucz, Robert L.; Bell, Barbara

1996-01-01

This line list is a replacement for the Kurucz-Peytremann line list. We have combined all the atomic files from CDROM 18 into 534910 line files GFALL.DAT and GFELEM.DAT. These are the data we actually use to compute spectra. They are not up to date. References are given in GFALL.REF or GFELEN.REF. There are no references after 1988. For light elements there are no references after 1979. We have the literature into the 1990's but have not had manpower or funding to update everything. Our current plan is to make a new semiempirical calculation for each species and at that time to include all the data from the literature. One new development is the inclusion of hyperfine splitting for the iron group elements using hyperfine data from the literature through 1993. The data are very incomplete. We have not yet included data for isotopic splitting. We supply a program for splitting the line list for a species. It reads the hyperfine and isotopic splitting parameters for levels and computes the oplittings whenever those levels appear. Lines with no splitting data are copied untouched. Because Sc, Mn, and Co are monoisotopic, only the hyperfine splittings are needed. Since 51V is much more abundant than S0V, the isotope shifts are small for 51V, and we approximate V with 51V. GFALLKYP.DAT has 754946 lines including hyperfine Sc(I), V(I), Mn(I), and Co(I). A bibliography for last year (1994-1995) is also attached.

Quantitative analysis of dinuclear manganese(II) EPR spectra

NASA Astrophysics Data System (ADS)

Golombek, Adina P.; Hendrich, Michael P.

2003-11-01

A quantitative method for the analysis of EPR spectra from dinuclear Mn(II) complexes is presented. The complex [(Me 3TACN) 2Mn(II) 2(μ-OAc) 3]BPh 4 ( 1) (Me 3TACN= N, N', N''-trimethyl-1,4,7-triazacyclononane; OAc=acetate 1-; BPh 4=tetraphenylborate 1-) was studied with EPR spectroscopy at X- and Q-band frequencies, for both perpendicular and parallel polarizations of the microwave field, and with variable temperature (2-50 K). Complex 1 is an antiferromagnetically coupled dimer which shows signals from all excited spin manifolds, S=1 to 5. The spectra were simulated with diagonalization of the full spin Hamiltonian which includes the Zeeman and zero-field splittings of the individual manganese sites within the dimer, the exchange and dipolar coupling between the two manganese sites of the dimer, and the nuclear hyperfine coupling for each manganese ion. All possible transitions for all spin manifolds were simulated, with the intensities determined from the calculated probability of each transition. In addition, the non-uniform broadening of all resonances was quantitatively predicted using a lineshape model based on D- and r-strain. As the temperature is increased from 2 K, an 11-line hyperfine pattern characteristic of dinuclear Mn(II) is first observed from the S=3 manifold. D- and r-strain are the dominate broadening effects that determine where the hyperfine pattern will be resolved. A single unique parameter set was found to simulate all spectra arising for all temperatures, microwave frequencies, and microwave modes. The simulations are quantitative, allowing for the first time the determination of species concentrations directly from EPR spectra. Thus, this work describes the first method for the quantitative characterization of EPR spectra of dinuclear manganese centers in model complexes and proteins. The exchange coupling parameter J for complex 1 was determined ( J=-1.5±0.3 cm-1; H ex=-2J S1· S2) and found to be in agreement with a previous determination from magnetization. The phenomenon of exchange striction was found to be insignificant for 1.

Electronic structure and magnetic properties of disordered Co{sub 2}FeAl Heusler alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jain, Vishal, E-mail: vjain045@gmail.com; Jain, Vivek, E-mail: vjain045@gmail.com; Sudheesh, V. D., E-mail: vjain045@gmail.com

The effects of disorder on the magnetic properties of Co{sub 2}FeAl alloy are reported. X-ray diffraction exhibit A2-type disordered structure. Room temperature Mössbauer studies show the presence of two sextets with hyperfine field values of 31T and 30T along with a nonmagnetic singlet. The electronic structure of ordered and disordered Co{sub 2}FeAl alloys, investigated by means of the KKR Green's-function method shows that the magnetic moment of the ordered structure is 5.08μ{sub B} and is 5.10μ{sub B} when disordered. However, a much higher magnetic moment of 5.74μ{sub B} is observed experimentally.

Determination of the fine structure constant using helium fine structure.

PubMed

Smiciklas, Marc; Shiner, David

2010-09-17

We measure 31,908,131.25(30) kHz for the 2(3)}P J=0 to 2 fine structure interval in helium. The difference between this and theory to order mα7 (20 Hz numerical uncertainty) implies 0.22(30) kHz for uncalculated terms. The measurement is performed by using atomic beam and electro-optic laser techniques. Various checks include a 3He 2{3}S hyperfine measurement. We can obtain an independent value for the fine structure constant α with a 5 ppb experimental uncertainty. However, dominant mα8 terms (potentially 1.2 kHz) limit the overall uncertainty to a less competitive 20 ppb in α.

La 139 NMR investigation of the charge and spin order in a La 1.885 Sr 0.115 CuO 4 single crystal

DOE PAGES

Arsenault, A.; Takahashi, S. K.; Imai, T.; ...

2018-02-14

139La NMR is suited for investigations into magnetic properties of La 2CuO 4 -based cuprates in the vicinity of their magnetic instabilities, owing to the modest hyperfine interactions between 139La nuclear spins and Cu electron spins. We report comprehensive 139La NMR measurements on a single-crystal sample of high-T c superconductor La 1.885 Sr 0.115 CuO 4 in a broad temperature range across the charge and spin order transitions (T charge ≃ 80 K, T neutron spin ≃ T c = 30 K). From the high-precision measurements of the linewidth for the nuclear spin I z = + 1 / 2 to -1/2 central transition, we show that paramagnetic line broadening sets in precisely at T charge due to enhanced spin correlations within the CuO 2 planes. Additional paramagnetic line broadening ensues below ~35 K, signaling that Cu spins in some segments of CuO 2 planes are on the verge of three-dimensional magnetic order. A static hyperfine magnetic field arising from ordered Cu moments along the ab plane, however, begins to develop only below Tmore » $$μSR\\atop{spin}$$ = 15 – 20 K, where earlier muon spin rotation measurements detected Larmor precession for a small volume fraction (~20 % ) of the sample. Based on the measurement of 139 La nuclear-spin-lattice relaxation rate 1/T 1, we also show that charge order triggers enhancement of low-frequency Cu spin fluctuations inhomogeneously; a growing fraction of 139 La sites is affected by enhanced low-frequency spin fluctuations toward the eventual magnetic order, whereas a diminishing fraction continues to exhibit a behavior analogous to the optimally superconducting phase even below T charge. In conclusion, these 139La NMR results corroborate our recent 63Cu NMR observation that a very broad, anomalous winglike signal gradually emerges below T charge, whereas the normally behaving, narrower main peak is gradually wiped out [T. Imai et al., Phys. Rev. B 96, 224508 (2017)]. Furthermore, we show that the enhancement of low-energy spin excitations in the low-temperature regime below Tneutron spin (≃ Tc) depends strongly on the magnitude and orientation of the applied magnetic field.« less

Verdazyl-ribose: A new radical for solid-state dynamic nuclear polarization at high magnetic field

NASA Astrophysics Data System (ADS)

Thurber, Kent R.; Le, Thanh-Ngoc; Changcoco, Victor; Brook, David J. R.

2018-04-01

Solid-state dynamic nuclear polarization (DNP) using the cross-effect relies on radical pairs whose electron spin resonance (ESR) frequencies differ by the nuclear magnetic resonance (NMR) frequency. We measure the DNP provided by a new water-soluble verdazyl radical, verdazyl-ribose, under both magic-angle spinning (MAS) and static sample conditions at 9.4 T, and compare it to a nitroxide radical, 4-hydroxy-TEMPO. We find that verdazyl-ribose is an effective radical for cross-effect DNP, with the best relative results for a non-spinning sample. Under non-spinning conditions, verdazyl-ribose provides roughly 2× larger 13C cross-polarized (CP) NMR signal than the nitroxide, with similar polarization buildup times, at both 29 K and 76 K. With MAS at 7 kHz and 1.5 W microwave power, the verdazyl-ribose does not provide as much DNP as the nitroxide, with the verdazyl providing less NMR signal and a longer polarization buildup time. When the microwave power is decreased to 30 mW with 5 kHz MAS, the two types of radical are comparable, with the verdazyl-doped sample having a larger NMR signal which compensates for its longer polarization buildup time. We also present electron spin relaxation measurements at Q-band (1.2 T) and ESR lineshapes at 1.2 and 9.4 T. Most notably, the verdazyl radical has a longer T1e than the nitroxide (9.9 ms and 1.3 ms, respectively, at 50 K and 1.2 T). The verdazyl electron spin lineshape is significantly affected by the hyperfine coupling to four 14N nuclei, even at 9.4 T. We also describe 3000-spin calculations to illustrate the DNP potential of possible radical pairs: verdazyl-verdazyl, verdazyl-nitroxide, or nitroxide-nitroxide pairs. These calculations suggest that the verdazyl radical at 9.4 T has a narrower linewidth than optimal for cross-effect DNP using verdazyl-verdazyl pairs. Because of the hyperfine coupling contribution to the electron spin linewidth, this implies that DNP using the verdazyl radical would improve at lower magnetic field. Another conclusion from the calculations is that a verdazyl-nitroxide bi-radical would be expected to be slightly better for cross-effect DNP than the nitroxide-nitroxide bi-radicals commonly used now, assuming the same spin-spin coupling constants.

La 139 NMR investigation of the charge and spin order in a La 1.885 Sr 0.115 CuO 4 single crystal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arsenault, A.; Takahashi, S. K.; Imai, T.

139La NMR is suited for investigations into magnetic properties of La 2CuO 4 -based cuprates in the vicinity of their magnetic instabilities, owing to the modest hyperfine interactions between 139La nuclear spins and Cu electron spins. We report comprehensive 139La NMR measurements on a single-crystal sample of high-T c superconductor La 1.885 Sr 0.115 CuO 4 in a broad temperature range across the charge and spin order transitions (T charge ≃ 80 K, T neutron spin ≃ T c = 30 K). From the high-precision measurements of the linewidth for the nuclear spin I z = + 1 / 2 to -1/2 central transition, we show that paramagnetic line broadening sets in precisely at T charge due to enhanced spin correlations within the CuO 2 planes. Additional paramagnetic line broadening ensues below ~35 K, signaling that Cu spins in some segments of CuO 2 planes are on the verge of three-dimensional magnetic order. A static hyperfine magnetic field arising from ordered Cu moments along the ab plane, however, begins to develop only below Tmore » $$μSR\\atop{spin}$$ = 15 – 20 K, where earlier muon spin rotation measurements detected Larmor precession for a small volume fraction (~20 % ) of the sample. Based on the measurement of 139 La nuclear-spin-lattice relaxation rate 1/T 1, we also show that charge order triggers enhancement of low-frequency Cu spin fluctuations inhomogeneously; a growing fraction of 139 La sites is affected by enhanced low-frequency spin fluctuations toward the eventual magnetic order, whereas a diminishing fraction continues to exhibit a behavior analogous to the optimally superconducting phase even below T charge. In conclusion, these 139La NMR results corroborate our recent 63Cu NMR observation that a very broad, anomalous winglike signal gradually emerges below T charge, whereas the normally behaving, narrower main peak is gradually wiped out [T. Imai et al., Phys. Rev. B 96, 224508 (2017)]. Furthermore, we show that the enhancement of low-energy spin excitations in the low-temperature regime below Tneutron spin (≃ Tc) depends strongly on the magnitude and orientation of the applied magnetic field.« less

Local magnetic moment formation at 119Sn Mössbauer impurity in RCo2 (R=Gd,Tb,Dy,Ho,Er) Laves phase compounds

NASA Astrophysics Data System (ADS)

de Oliveira, A. L.; de Oliveira, N. A.; Troper, A.

2008-04-01

In this work, we theoretically study the local magnetic moment formation and the systematics of the magnetic hyperfine fields at a Mösbauer Sn119 impurity diluted at the R site (R=Gd,Tb,Dy,Ho,Er) of the cubic Laves phase intermetallic compounds RCo2. One considers that the magnetic hyperfine fields have two contributions, (i) the contribution from R ions, calculated via an extended Daniel-Friedel [J. Phys. Chem. Solids 24, 1601 (1963)] model, and (ii) the contribution from the induced magnetic moments arising from the Co neighboring sites. Our calculated self-consistent total magnetic hyperfine fields are in a good agreement with recent experimental data.

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.

The tetrahydrobiopterin radical with high- and low-spin heme in neuronal nitric oxide synthase -- a new indicator of the extent of NOS coupling

PubMed Central

Krzyaniak, Matthew D.; Cruce, Alex A.; Vennam, Preethi; Lockart, Molly; Berka, Vladimir; Tsai, Ah-Lim; Bowman, Michael K.

2016-01-01

Reaction intermediates trapped during the single-turnover reaction of the neuronal ferrous nitric oxide synthase oxygenase domain (Fe(II)nNOSOX) show four EPR spectra of free radicals. Fully-coupled nNOSOX with cofactor (tetrahydrobiopterin, BH4) and substrate (l-arginine) forms the typical BH4 cation radical with an EPR spectrum ~4.0 mT wide and hyperfine tensors similar to reports for a biopterin cation radical in inducible NOSOX (iNOSOX). With excess thiol, nNOSox lacking BH4 and l-arg is known to produce superoxide. In contrast, we find that nNOSOX with BH4 but no l-arg forms two radicals with rather different, fast (~ 250 µs at 5 K) and slower (~ 500 µs at 20 K), electron spin relaxation rates and a combined ~7.0 mT wide EPR spectrum. Rapid freeze-quench CW- and pulsed-EPR measurements are used to identify these radicals and their origin. These two species are the same radical with identical nuclear hyperfine couplings, but with spin-spin couplings to high-spin (4.0 mT component) or low-spin (7.0 mT component) Fe(III) heme. Uncoupled reactions of nNOS leave the enzyme in states that can be chemically reduced to sustain unregulated production of NO and reactive oxygen species in ischemia-reperfusion injury. The broad EPR signal is a convenient indicator of uncoupled nNOS reactions producing low-spin Fe(III) heme. PMID:27989753

Effect of Charge Localization on the Effective Hyperfine Interaction in Organic Semiconducting Polymers

NASA Astrophysics Data System (ADS)

Geng, Rugang; Subedi, Ram C.; Luong, Hoang M.; Pham, Minh T.; Huang, Weichuan; Li, Xiaoguang; Hong, Kunlun; Shao, Ming; Xiao, Kai; Hornak, Lawrence A.; Nguyen, Tho D.

2018-02-01

Hyperfine interaction (HFI), originating from the coupling between spins of charge carriers and nuclei, has been demonstrated to strongly influence the spin dynamics of localized charges in organic semiconductors. Nevertheless, the role of charge localization on the HFI strength in organic thin films has not yet been experimentally investigated. In this study, the statistical relation hypothesis that the effective HFI of holes in regioregular poly(3-hexylthiophene) (P3HT) is proportional to 1 /N0.5 has been examined, where N is the number of the random nuclear spins within the envelope of the hole wave function. First, by studying magnetoconductance in hole-only devices made by isotope-labeled P3HT we verify that HFI is indeed the dominant spin interaction in P3HT. Second, assuming that holes delocalize fully over the P3HT polycrystalline domain, the strength of HFI is experimentally demonstrated to be proportional to 1 /N0.52 in excellent agreement with the statistical relation. Third, the HFI of electrons in P3HT is about 3 times stronger than that of holes due to the stronger localization of the electrons. Finally, the effective HFI in organic light emitting diodes is found to be a superposition of effective electron and hole HFI. Such a statistical relation may be generally applied to other semiconducting polymers. This Letter may provide great benefits for organic optoelectronics, chemical reaction kinetics, and magnetoreception in biology.

Effect of Charge Localization on the Effective Hyperfine Interaction in Organic Semiconducting Polymers.

PubMed

Geng, Rugang; Subedi, Ram C; Luong, Hoang M; Pham, Minh T; Huang, Weichuan; Li, Xiaoguang; Hong, Kunlun; Shao, Ming; Xiao, Kai; Hornak, Lawrence A; Nguyen, Tho D

2018-02-23

Hyperfine interaction (HFI), originating from the coupling between spins of charge carriers and nuclei, has been demonstrated to strongly influence the spin dynamics of localized charges in organic semiconductors. Nevertheless, the role of charge localization on the HFI strength in organic thin films has not yet been experimentally investigated. In this study, the statistical relation hypothesis that the effective HFI of holes in regioregular poly(3-hexylthiophene) (P3HT) is proportional to 1/N^{0.5} has been examined, where N is the number of the random nuclear spins within the envelope of the hole wave function. First, by studying magnetoconductance in hole-only devices made by isotope-labeled P3HT we verify that HFI is indeed the dominant spin interaction in P3HT. Second, assuming that holes delocalize fully over the P3HT polycrystalline domain, the strength of HFI is experimentally demonstrated to be proportional to 1/N^{0.52} in excellent agreement with the statistical relation. Third, the HFI of electrons in P3HT is about 3 times stronger than that of holes due to the stronger localization of the electrons. Finally, the effective HFI in organic light emitting diodes is found to be a superposition of effective electron and hole HFI. Such a statistical relation may be generally applied to other semiconducting polymers. This Letter may provide great benefits for organic optoelectronics, chemical reaction kinetics, and magnetoreception in biology.

Low temperature EPR investigation of Co2+ ion doped into rutile TiO2 single crystal: Experiments and simulations

NASA Astrophysics Data System (ADS)

Zerentürk, A.; Açıkgöz, M.; Kazan, S.; Yıldız, F.; Aktaş, B.

2017-02-01

In this paper, we present the results of X-band EPR spectra of Co2+ ion doped rutile (TiO2) which is one of the most promising memristor material. We obtained the angular variation of spectra in three mutually perpendicular planes at liquid helium (7-13 K) temperatures. Since the impurity ions have ½ effective spin and 7/2 nuclear spin, a relatively simple spin Hamiltonian containing only electronic Zeeman and hyperfine terms was utilized. Two different methods were used in theoretical analysis. Firstly, a linear regression analysis of spectra based on perturbation theory was studied. However, this approach is not sufficient for analyzing Co+2 spectra and leads to complex eigenvectors for G and A tensors due to large anisotropy of eigenvalues. Therefore, all spectra were analyzed again with exact diagonalization of spin Hamiltonian and the high accuracy eigenvalues and eigenvectors of G and A tensors were obtained by taking into account the effect of small sample misalignment from the exact crystallographic planes due to experimental conditions. Our results show that eigen-axes of g and A tensors are parallel to crystallographic directions. Hence, our EPR experiments proves that Co2+ ions substitute for Ti4+ ions in lattice. The obtained principal values of g tensor are gx=2.110(6), gy=5.890(2), gz=3.725(7) and principal values of hyperfine tensor are Ax=42.4, Ay=152.7, Az=26 (in 10-4/cm).

In-beam measurement of the hydrogen hyperfine splitting and prospects for antihydrogen spectroscopy

NASA Astrophysics Data System (ADS)

Diermaier, M.; Jepsen, C. B.; Kolbinger, B.; Malbrunot, C.; Massiczek, O.; Sauerzopf, C.; Simon, M. C.; Zmeskal, J.; Widmann, E.

2017-06-01

Antihydrogen, the lightest atom consisting purely of antimatter, is an ideal laboratory to study the CPT symmetry by comparison with hydrogen. With respect to absolute precision, transitions within the ground-state hyperfine structure (GS-HFS) are most appealing by virtue of their small energy separation. ASACUSA proposed employing a beam of cold antihydrogen atoms in a Rabi-type experiment, to determine the GS-HFS in a field-free region. Here we present a measurement of the zero-field hydrogen GS-HFS using the spectroscopy apparatus of ASACUSA's antihydrogen experiment. The measured value of νHF=1,420,405,748.4(3.4) (1.6) Hz with a relative precision of 2.7 × 10-9 constitutes the most precise determination of this quantity in a beam and verifies the developed spectroscopy methods for the antihydrogen HFS experiment to the p.p.b. level. Together with the recently presented observation of antihydrogen atoms 2.7 m downstream of the production region, the prerequisites for a measurement with antihydrogen are now available within the ASACUSA collaboration.

One step beyond the electric dipole approximation: An experiment to observe the 5p → 6p forbidden transition in atomic rubidium

NASA Astrophysics Data System (ADS)

Ponciano-Ojeda, F.; Hernández-Gómez, S.; Mojica-Casique, C.; Ruiz-Martínez, E.; López-Hernández, O.; Colín-Rodríguez, R.; Ramírez-Martínez, F.; Flores-Mijangos, J.; Sahagún, D.; Jáuregui, R.; Jiménez-Mier, J.

2018-01-01

An advanced undergraduate experiment to study the 5 P 3 / 2 → 6 P 3 / 2 electric quadrupole transition in rubidium atoms is presented. The experiment uses two external cavity diode lasers, one operating at the D2 rubidium resonance line and the other built with commercial parts to emit at 911 nm. The lasers produce the 5 s → 5 p → 6 p excitation sequence in which the second step is the forbidden transition. Production of atoms in the 6 P 3 / 2 state is observed by detection of the 420 nm fluorescence that results from electric dipole decay into the ground state. Lines whose widths are significantly narrower than the Doppler width are used to study the hyperfine structure of the 6 P 3 / 2 state in rubidium. The spectra illustrate characteristics unique to electric dipole forbidden transitions, like the electric quadrupole selection rules; they are also used to show general aspects of two-color laser spectroscopy such as velocity selection and hyperfine pumping.

Interface influence on the properties of Co90Fe10 films on soft magnetic underlayers - Magnetostrictive and Mössbauer spectrometry studies

NASA Astrophysics Data System (ADS)

Szumiata, Tadeusz; Gzik-Szumiata, Małgorzata; Brzózka, Katarzyna; Górka, Bogumił; Gawroński, Michał; Caruana Finkel, Anastasia; Reeves-McLaren, Nik; Morley, Nicola A.

2016-03-01

The main aim of the work was to show the correlation between magnetostrictive properties and microstructure of 25 nm thick Co90Fe10 films deposited on soft magnetic underlayers. A special attention was paid to the role of the interface region. In the case of Co90Fe10 on 25 nm and 35 nm thick METGLAS underlayers one can resolve in conversion electron Mössbauer spectra two hyperfine field distributions (high-field and medium-field ones) corresponding to both constituents of bilayers. Analogical distributions describe the spectra of Co90Fe10 on 25 nm and 35 nm thick Ni81Fe19 underlayers, however an additional low-field, smeared component has been observed. It has been attributed to the interface layer (of partially disordered structure) between magnetostrictive layer and soft magnetic layer. Such interpretation is backed up by the obtained strong correlation between mean hyperfine field value and magnetostriction constant of the films. The investigated bilayers are good candidates for MRAM devices.

In-beam measurement of the hydrogen hyperfine splitting and prospects for antihydrogen spectroscopy.

PubMed

Diermaier, M; Jepsen, C B; Kolbinger, B; Malbrunot, C; Massiczek, O; Sauerzopf, C; Simon, M C; Zmeskal, J; Widmann, E

2017-06-12

Antihydrogen, the lightest atom consisting purely of antimatter, is an ideal laboratory to study the CPT symmetry by comparison with hydrogen. With respect to absolute precision, transitions within the ground-state hyperfine structure (GS-HFS) are most appealing by virtue of their small energy separation. ASACUSA proposed employing a beam of cold antihydrogen atoms in a Rabi-type experiment, to determine the GS-HFS in a field-free region. Here we present a measurement of the zero-field hydrogen GS-HFS using the spectroscopy apparatus of ASACUSA's antihydrogen experiment. The measured value of ν HF =1,420,405,748.4(3.4) (1.6) Hz with a relative precision of 2.7 × 10 -9 constitutes the most precise determination of this quantity in a beam and verifies the developed spectroscopy methods for the antihydrogen HFS experiment to the p.p.b. level. Together with the recently presented observation of antihydrogen atoms 2.7 m downstream of the production region, the prerequisites for a measurement with antihydrogen are now available within the ASACUSA collaboration.

In-beam measurement of the hydrogen hyperfine splitting and prospects for antihydrogen spectroscopy

PubMed Central

Diermaier, M.; Jepsen, C. B.; Kolbinger, B.; Malbrunot, C.; Massiczek, O.; Sauerzopf, C.; Simon, M. C.; Zmeskal, J.; Widmann, E.

2017-01-01

Antihydrogen, the lightest atom consisting purely of antimatter, is an ideal laboratory to study the CPT symmetry by comparison with hydrogen. With respect to absolute precision, transitions within the ground-state hyperfine structure (GS-HFS) are most appealing by virtue of their small energy separation. ASACUSA proposed employing a beam of cold antihydrogen atoms in a Rabi-type experiment, to determine the GS-HFS in a field-free region. Here we present a measurement of the zero-field hydrogen GS-HFS using the spectroscopy apparatus of ASACUSA's antihydrogen experiment. The measured value of νHF=1,420,405,748.4(3.4) (1.6) Hz with a relative precision of 2.7 × 10−9 constitutes the most precise determination of this quantity in a beam and verifies the developed spectroscopy methods for the antihydrogen HFS experiment to the p.p.b. level. Together with the recently presented observation of antihydrogen atoms 2.7 m downstream of the production region, the prerequisites for a measurement with antihydrogen are now available within the ASACUSA collaboration. PMID:28604657

An EPR investigation of the dynamic Jahn-Teller effect in SrCl2:y(2 plus) and SrCl2:Sc(2 plus)

NASA Technical Reports Server (NTRS)

Herrington, J. R.; Estle, T. L.; Boatner, L. A.

1972-01-01

EPR spectra have been observed for SrCl2:Y(2+) and SrCl2:Sc(2+) at liquid helium temperatures. At 1.2 K the spectra were dominated by anisotropic hyperfine patterns whose lineshapes and angular dependences were explained using second order solutions of the effective Hamiltonian for an isolated 2Eg state split by large random internal strains. Pronounced asymmetries in some of the strin produced lineshapes for Srcl2:Sc(2+) are shown to result from second order terms in the solution of the effective Hamiltonian. Coexisting with the anisotropic hyperfine patterns are weak nearly isotropic hyperfine patterns with typical lineshapes. Variations in the apparent intensity of lines in these weak hyperfine patterns as functions of the applied magnetic field direction and temperature imply that these lines result from averaging by vibronic relaxation of a portion of the anisotropic pattern. The effective Hamiltonian parameters for SrCl2:La(2+), SrCl2:y(2+), and SrCl2:SC(2+) are analyzed in terms of crystal field theory modified to include a dynamic Jahn-Teller effect.

Scrutinizing Al-like 10+51V, 11+53Cr, 12+55Mn, 13+57Fe, 14+59Co, 15+61Ni, and 16+63Cu 1ions for atomic clocks with uncertainties below the 10-19 level

NASA Astrophysics Data System (ADS)

Yu, Yan-mei; Sahoo, B. K.

2016-12-01

We investigate the transition between the fine structure levels of the ground state, 3 p 2P1 /2→3 p 2P3 /2 , of the highly charged Al-like 10+51V, 11+53Cr, 12+55Mn, 13+57Fe, 14+59Co, 15+61Ni, and 16+63Cu ions for frequency standards. To comprehend them as prospective atomic clocks, we determine their transition wavelengths, quality factors, and various plausible systematics during the measurements. Since most of these ions have nuclear spin I =3 /2 , uncertainties due to dominant quadrupole shifts can be evaded in the F =0 hyperfine level of the 3 p 2P3 /2 state. Other dominant systematics such as quadratic Stark and black-body radiation shifts have been evaluated precisely demonstrating the feasibility of achieving high accuracy, below 10-19 fractional uncertainty, atomic clocks using the above transitions. Moreover, relativistic sensitivity coefficients are determined to find out the aptness of these proposed clocks to investigate possible temporal variation of the fine structure constant. To carry out these analysis, a relativistic coupled-cluster method considering Dirac-Coulomb-Breit Hamiltonian along with lower-order quantum electrodynamics interactions is employed and many spectroscopic properties are evaluated. These properties are also of immense interest for astrophysical studies.

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, and the Leverhulme Trust.[1] J. C. Pickering, F. Liggins, C. Clear, M. Ruffoni, G. Nave, C. Sansonetti (this meeting)[2] R. A. Holt, T. J. Scholl & S. D. Rosner, MNRAS 306, 107 (1999)

Towards quantum networks of single spins: analysis of a quantum memory with an optical interface in diamond.

PubMed

Blok, M S; Kalb, N; Reiserer, A; Taminiau, T H; Hanson, R

2015-01-01

Single defect centers in diamond have emerged as a powerful platform for quantum optics experiments and quantum information processing tasks. Connecting spatially separated nodes via optical photons into a quantum network will enable distributed quantum computing and long-range quantum communication. Initial experiments on trapped atoms and ions as well as defects in diamond have demonstrated entanglement between two nodes over several meters. To realize multi-node networks, additional quantum bit systems that store quantum states while new entanglement links are established are highly desirable. Such memories allow for entanglement distillation, purification and quantum repeater protocols that extend the size, speed and distance of the network. However, to be effective, the memory must be robust against the entanglement generation protocol, which typically must be repeated many times. Here we evaluate the prospects of using carbon nuclear spins in diamond as quantum memories that are compatible with quantum networks based on single nitrogen vacancy (NV) defects in diamond. We present a theoretical framework to describe the dephasing of the nuclear spins under repeated generation of NV spin-photon entanglement and show that quantum states can be stored during hundreds of repetitions using typical experimental coupling parameters. This result demonstrates that nuclear spins with weak hyperfine couplings are promising quantum memories for quantum networks.

Nanoscale β-nuclear magnetic resonance depth imaging of topological insulators

PubMed Central

Koumoulis, Dimitrios; Morris, Gerald D.; He, Liang; Kou, Xufeng; King, Danny; Wang, Dong; Hossain, Masrur D.; Wang, Kang L.; Fiete, Gregory A.; Kanatzidis, Mercouri G.; Bouchard, Louis-S.

2015-01-01

Considerable evidence suggests that variations in the properties of topological insulators (TIs) at the nanoscale and at interfaces can strongly affect the physics of topological materials. Therefore, a detailed understanding of surface states and interface coupling is crucial to the search for and applications of new topological phases of matter. Currently, no methods can provide depth profiling near surfaces or at interfaces of topologically inequivalent materials. Such a method could advance the study of interactions. Herein, we present a noninvasive depth-profiling technique based on β-detected NMR (β-NMR) spectroscopy of radioactive 8Li+ ions that can provide “one-dimensional imaging” in films of fixed thickness and generates nanoscale views of the electronic wavefunctions and magnetic order at topological surfaces and interfaces. By mapping the 8Li nuclear resonance near the surface and 10-nm deep into the bulk of pure and Cr-doped bismuth antimony telluride films, we provide signatures related to the TI properties and their topological nontrivial characteristics that affect the electron–nuclear hyperfine field, the metallic shift, and magnetic order. These nanoscale variations in β-NMR parameters reflect the unconventional properties of the topological materials under study, and understanding the role of heterogeneities is expected to lead to the discovery of novel phenomena involving quantum materials. PMID:26124141

Design and expected performance of a compact and continuous nuclear demagnetization refrigerator for sub-mK applications

NASA Astrophysics Data System (ADS)

Toda, Ryo; Murakawa, Satoshi; Fukuyama, Hiroshi

2018-03-01

Sub-mK temperatures are achievable by a copper nuclear demagnetization refrigerator (NDR). Recently, research demands for such an ultra-low temperature environment are increasing not only in condensed matter physics but also in astrophysics. A standard NDR requires a specially designed room, a high-field superconducting magnet, and a high-power dilution refrigerator (DR). And it is a one-shot cooling apparatus. To reduce these requirements, we are developing a compact and continuous NDR with two PrNi5 nuclear stages which occupies only a small space next to an appropriate pre-cooling stage such as DR. PrNi5 has a large magnetic-field enhancement on Pr3+ nuclei due to the strong hyperfine coupling. This enables us to enclose each stage in a miniature superconducting magnet and to locate two such sets in close proximity by surrounding them with high-permeability magnetic shields. The two stages are thermally connected in series to the pre-cooling stage by two Zn superconducting heat switches. A numerical analysis taking account of thermal resistances of all parts and an eddy current heating shows that the lowest sample temperature of 0.8 mK can be maintained continuously under a 10 nW ambient heat leak.

Magnetic excitation and local magnetic susceptibility of the excitonic insulator Ta2NiSe5 investigated by 77Se NMR

NASA Astrophysics Data System (ADS)

Li, Shang; Kawai, Shunsuke; Kobayashi, Yoshiaki; Itoh, Masayuki

2018-04-01

77Se NMR measurements were made on polycrystalline and single-crystalline samples to elucidate local magnetic susceptibility and magnetic excitation of Ta2NiSe5 , which is proposed to undergo an exciton condensation accompanied by a structural transition at Tc=328 K . We determine the 77Se Knight shift tensors for the three Se sites and analyze their anisotropy based on the site symmetry. The temperature dependence of the Knight shift is discussed on the basis of spin and orbital susceptibilities calculated for two-chain and two-dimensional three-band models. The large fraction of the Se 4 p orbital polarization due to the mixing between Ni 3 d and Se 4 p orbitals is estimated from the analysis of the transferred hyperfine coupling constant. Also the nuclear spin-lattice relaxation rate 1 /T1 is found not to show a coherent peak just below Tc and to obey the thermally activated temperature dependence with a spin gap energy of 1770 ±40 K . This behavior of 1 /T1 monitors the exciton condensation as proposed by the theoretical study of 1 /T1 based on the three-chain Hubbard model for the excitonic insulator.

Application of the dual-kinetic-balance sets in the relativistic many-body problem of atomic structure

NASA Astrophysics Data System (ADS)

Beloy, Kyle; Derevianko, Andrei

2008-09-01

The dual-kinetic-balance (DKB) finite basis set method for solving the Dirac equation for hydrogen-like ions [V.M. Shabaev et al., Phys. Rev. Lett. 93 (2004) 130405] is extended to problems with a non-local spherically-symmetric Dirac-Hartree-Fock potential. We implement the DKB method using B-spline basis sets and compare its performance with the widely-employed approach of Notre Dame (ND) group [W.R. Johnson, S.A. Blundell, J. Sapirstein, Phys. Rev. A 37 (1988) 307-315]. We compare the performance of the ND and DKB methods by computing various properties of Cs atom: energies, hyperfine integrals, the parity-non-conserving amplitude of the 6s-7s transition, and the second-order many-body correction to the removal energy of the valence electrons. We find that for a comparable size of the basis set the accuracy of both methods is similar for matrix elements accumulated far from the nuclear region. However, for atomic properties determined by small distances, the DKB method outperforms the ND approach. In addition, we present a strategy for optimizing the size of the basis sets by choosing progressively smaller number of basis functions for increasingly higher partial waves. This strategy exploits suppression of contributions of high partial waves to typical many-body correlation corrections.

Isomer Shift and Magnetic Moment of the Long-Lived 1/2^{+} Isomer in _{30}^{79}Zn_{49}: Signature of Shape Coexistence near ^{78}Ni.

PubMed

Yang, X F; Wraith, C; Xie, L; Babcock, C; Billowes, J; Bissell, M L; Blaum, K; Cheal, B; Flanagan, K T; Garcia Ruiz, R F; Gins, W; Gorges, C; Grob, L K; Heylen, H; Kaufmann, S; Kowalska, M; Kraemer, J; Malbrunot-Ettenauer, S; Neugart, R; Neyens, G; Nörtershäuser, W; Papuga, J; Sánchez, R; Yordanov, D T

2016-05-06

Collinear laser spectroscopy is performed on the _{30}^{79}Zn_{49} isotope at ISOLDE-CERN. The existence of a long-lived isomer with a few hundred milliseconds half-life is confirmed, and the nuclear spins and moments of the ground and isomeric states in ^{79}Zn as well as the isomer shift are measured. From the observed hyperfine structures, spins I=9/2 and I=1/2 are firmly assigned to the ground and isomeric states. The magnetic moment μ (^{79}Zn)=-1.1866(10)μ_{N}, confirms the spin-parity 9/2^{+} with a νg_{9/2}^{-1} shell-model configuration, in excellent agreement with the prediction from large scale shell-model theories. The magnetic moment μ (^{79m}Zn)=-1.0180(12)μ_{N} supports a positive parity for the isomer, with a wave function dominated by a 2h-1p neutron excitation across the N=50 shell gap. The large isomer shift reveals an increase of the intruder isomer mean square charge radius with respect to that of the ground state, δ⟨r_{c}^{2}⟩^{79,79m}=+0.204(6)  fm^{2}, providing first evidence of shape coexistence.

The use of 133 Ba+ as a new candidate for trapped atomic ion qubits

NASA Astrophysics Data System (ADS)

Hucul, David; Christiansen, Justin; Campbell, Wesley; Hudson, Eric

2016-05-01

Trapped atomic ions are qubit standards in quantum information science because of their long coherence times and high fidelity entangling gates. Many different atomic ions have been used as qubits, each with strengths and weaknesses dictated by its atomic structure. We propose to use 133 Ba+ as an atomic qubit. 133 Ba+ is a nearly ideal, all-purpose candidate by combining many of the strengths of different workhorse atomic ions. 133 Ba+, like 171 Yb+, has a nuclear spin 1/2, allowing for a robust hyperfine qubit with simple state preparation and readout via differential fluorescence. The lack of a low-lying F-state, like in Ca+, simplifies high-fidelity qubit state detection that relies on shelving a qubit level to a meta-stable excited state. In addition, 133 Ba+ can be used for background-free qubit state detection where the wavelength of the qubit detection light differs from all excitation light by at least 50 THz. Unlike all other ions in use, the optical transitions of barium are in the visible spectrum, enabling the use of high power lasers, low-loss fibers, high quantum efficiency detectors, and other technologies developed for visible wavelengths of light to ease some requirements toward scaling a quantum system.

New developments of the in-source spectroscopy method at RILIS/ISOLDE

NASA Astrophysics Data System (ADS)

Marsh, B. A.; Andel, B.; Andreyev, A. N.; Antalic, S.; Atanasov, D.; Barzakh, A. E.; Bastin, B.; Borgmann, Ch.; Capponi, L.; Cocolios, T. E.; Day Goodacre, T.; Dehairs, M.; Derkx, X.; De Witte, H.; Fedorov, D. V.; Fedosseev, V. N.; Focker, G. J.; Fink, D. A.; Flanagan, K. T.; Franchoo, S.; Ghys, L.; Huyse, M.; Imai, N.; Kalaninova, Z.; Köster, U.; Kreim, S.; Kesteloot, N.; Kudryavtsev, Yu.; Lane, J.; Lecesne, N.; Liberati, V.; Lunney, D.; Lynch, K. M.; Manea, V.; Molkanov, P. L.; Nicol, T.; Pauwels, D.; Popescu, L.; Radulov, D.; Rapisarda, E.; Rosenbusch, M.; Rossel, R. E.; Rothe, S.; Schweikhard, L.; Seliverstov, M. D.; Sels, S.; Sjödin, A. M.; Truesdale, V.; Van Beveren, C.; Van Duppen, P.; Wendt, K.; Wienholtz, F.; Wolf, R. N.; Zemlyanoy, S. G.

2013-12-01

At the CERN ISOLDE facility, long isotope chains of many elements are produced by proton-induced reactions in target materials such as uranium carbide. The Resonance Ionization Laser Ion Source (RILIS) is an efficient and selective means of ionizing the reaction products to produce an ion beam of a chosen isotope. Coupling the RILIS with modern ion detection techniques enables highly sensitive studies of nuclear properties (spins, electromagnetic moments and charge radii) along an isotope chain, provided that the isotope shifts and hyperfine structure splitting of the atomic transitions can be resolved. At ISOLDE the campaign to measure the systematics of isotopes in the lead region (Pb, Bi, Tl and Po) has been extended to include the gold and astatine isotope chains. Several developments were specifically required for the feasibility of the most recent measurements: new ionization schemes (Po, At); a remote controlled narrow line-width mode of operation for the RILIS Ti:sapphire laser (At, Au, Po); isobar free ionization using the Laser Ion Source Trap, LIST (Po); isobar selective particle identification using the multi-reflection time-of-flight mass separator (MR-ToF MS) of ISOLTRAP (Au, At). These are summarized as part of an overview of the current status of the in-source resonance ionization spectroscopy setup at ISOLDE.

Lithium formate for EPR dosimetry: radiation-induced radical trapping at low temperatures.

PubMed

Krivokapić, André; Aalbergsjø, Siv G; De Cooman, Hendrik; Hole, Eli Olaug; Nelson, William H; Sagstuen, Einar

2014-05-01

Radiation-induced primary radicals in lithium formate. A material used in EPR dosimetry have been studied using electron paramagnetic resonance (EPR), electron nuclear double resonance (ENDOR) and ENDOR-Induced EPR (EIE) techniques. In this study, single crystals were X irradiated at 6-8 K and radical formation at these and higher temperatures were investigated. Periodic density functional theory calculations were used to assist in assigning the radical structures. Mainly two radicals are present at 6 K, the well-known CO2(•-) radical and a protonated electron-gain product. Hyperfine coupling tensors for proton and lithium interactions were obtained for these two radicals and show that the latter radical exists in four conformations with various degrees of bending at the radical center. Pairs of CO2(•-) radicals were also observed and the tensor for the electron-electron dipolar coupling was determined for the strongest coupled pair, which exhibited the largest spectral intensity. Upon warming, both the radical pairs and the reduction product decay, the latter apparently by a transient species. Above 200 K the EPR spectrum was mainly due to the CO2(•-) (mono) radicals, which were previously characterized as the dominant species present at room temperature and which account for the dosimetric EPR signal.

Fine and hyperfine collisional excitation of C6H by He

NASA Astrophysics Data System (ADS)

Walker, Kyle M.; Lique, François; Dawes, Richard

2018-01-01

Hydrogenated carbon chains have been detected in interstellar and circumstellar media and accurate modelling of their abundances requires collisional excitation rate coefficients with the most abundant species. Among them, the C6H molecule is one of the most abundant towards many lines of sight. Hence, we determined fine and hyperfine-resolved rate coefficients for the excitation of C6H(X2Π) due to collisions with He. We present the first interaction potential energy surface for the C6H-He system, obtained from highly correlated ab initio calculations and characterized by a large anisotropy due to the length of the molecule. We performed dynamical calculations for transitions among the first fine structure levels (up to J = 30.5) of both spin-orbit manifolds of C6H using the close-coupling method, and rate coefficients are determined for temperatures ranging from 5 to 100 K. The largest rate coefficients for even ΔJ transitions conserve parity, while parity-breaking rate coefficients are favoured for odd ΔJ. Spin-orbit changing rate coefficients are several orders of magnitude lower than transitions within a single manifold. State-to-state hyperfine-resolved cross-sections for the first levels (up to J = 13.5) in the Ω = 3/2 spin-orbit manifold are deduced using recoupling techniques. Rate coefficients are obtained and the propensity rule ΔJ = ΔF is seen. These new data will help determine the abundance of C6H in astrophysical environments such as cold dense molecular clouds, star-forming regions and circumstellar envelopes, and will help in the interpretation of the puzzling C6H-/C6H abundance ratios deduced from observations.

The pure rotational spectrum of TiF (X 4Φr): 3d transition metal fluorides revisited

NASA Astrophysics Data System (ADS)

Sheridan, P. M.; McLamarrah, S. K.; Ziurys, L. M.

2003-11-01

The pure rotational spectrum of TiF in its X 4Φr (v=0) ground state has been measured using millimeter/sub-millimeter wave direct absorption techniques in the range 140-530 GHz. In ten out of the twelve rotational transitions recorded, all four spin-orbit components were observed, confirming the 4Φr ground state assignment. Additional small splittings were resolved in several of the spin components in lower J transitions, which appear to arise from magnetic hyperfine interactions of the 19F nucleus. In contrast, no evidence for Λ-doubling was seen in the data. The rotational transitions of TiF were analyzed using a case (a) Hamiltonian, resulting in the determination of rotational and fine structure constants, as well as hyperfine parameters for the fluorine nucleus. The data were readily fit in a case (a) basis, indicating strong first order spin-orbit coupling and minimal second-order effects, as also evidenced by the small value of λ, the spin-spin parameter. Moreover, only one higher order term, η, the spin-orbit/spin-spin interaction term, was needed in the analysis, again suggesting limited perturbations in the ground state. The relative values of the a, b, and c hyperfine constants indicate that the three unpaired electrons in this radical lie in orbitals primarily located on the titanium atom and support the molecular orbital picture of TiF with a σ1δ1π1 single electron configuration. The bond length of TiF (1.8342 Å) is significantly longer than that of TiO, suggesting that there are differences in the bonding between 3d transition metal fluorides and oxides.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, S. L., E-mail: shuch@ist.hokudai.ac.jp; Takayama, J.; Murayama, A.

Time-resolved optical spin orientation spectroscopy was employed to investigate the temperature-dependent electron spin injection in In{sub 0.1}Ga{sub 0.9}As quantum well (QW) and In{sub 0.5}Ga{sub 0.5}As quantum dots (QDs) tunnel-coupled nanostructures with 4, 6, and 8 nm-thick GaAs barriers. The fast picosecond-ranged spin injection from QW to QD excited states (ES) was observed to speed up with temperature, as induced by pronounced longitudinal-optical (LO)-phonon-involved multiple scattering process, which contributes to a thermally stable and almost fully spin-conserving injection within 5–180 K. The LO-phonon coupling was also found to cause accelerated electron spin relaxation of QD ES at elevated temperature, mainly via hyperfine interactionmore » with random nuclear field.« less

Formation of Ni3Fe nanoparticles as studied using Mössbauer spectroscopy

NASA Astrophysics Data System (ADS)

Parvathy, N. S.; Govindaraj, R.; Vinod, K.; Amarendra, G.

2018-05-01

Nickel and iron in the ratio of 3:1 have been taken and subjected to high energy ball milling and systematic post annealing treatments to obtain Ni3Fe. Structural and bulk magnetic properties have been deduced using XRD and magnetization studies, while the results of Mössbauer studies are used to deduce distinct 57Fe sites based on the hyperfine parameters. Formation of disordered Ni3Fe has been elucidated based on this study.

Laser-sodium interaction for the polychromatic laser guide star project

NASA Astrophysics Data System (ADS)

Bellanger, Veronique; Petit, Alain D.

2002-02-01

We developed a code aimed at determining the laser parameters leading to the maximum return flux of photons at 0.33 micrometers for a polychromatic sodium Laser Guide Star. This software relies upon a full 48-level collisionless and magnetic-field-free density-matrix description of the hyperfine structure of Na and includes Doppler broadening and Zeeman degeneracy. Experimental validation of BEACON was conducted on the SILVA facilities and will also be discussed in this paper.