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Sample records for hyperfine structure spectroscopy

  1. Hyperfine Structure Measurements of Antiprotonic $^3$He using Microwave Spectroscopy

    CERN Document Server

    Friedreich, Susanne

    The goal of this project was to measure the hyperfine structure of $\\overline{\\text{p}}^3$He$^+$ using the technique of laser-microwave-laser spectroscopy. Antiprotonic helium ($\\overline{\\text{p}}$He$^+$) is a neutral exotic atom, consisting of a helium nucleus, an electron and an antiproton. The interactions of the angular momenta of its constituents cause a hyperfine splitting ({HFS}) within the energy states of this new atom. The 3\\% of formed antiprotonic helium atoms which remain in a metastable, radiative decay-dominated state have a lifetime of about 1-3~$\\mu$s. This time window is used to do spectroscopic studies. The hyperfine structure of $\\overline{\\text{p}}^4$He$^+$ was already extensively investigated before. From these measurements the spin magnetic moment of the antiproton can be determined. A comparison of the result to the proton magnetic moment provides a test of {CPT} invariance. Due to its higher complexity the new exotic three-body system of $\\overline{\\text{p}}^3$He$^+$ is a cross-check...

  2. Spectroscopy Apparatus for the Measurement of The Hyperfine Structure of Antihydrogen

    CERN Document Server

    Malbrunot, C.; Diermaier, M.; Dilaver, N.; Friedreich, S.; Kolbinger, B.; Lehner, S.; Lundmark, R.; Massiczek, O.; Radics, B.; Sauerzopf, C.; Simon, M.; Widmann, E.; Wolf, M.; Wünschek, B.; Zmeskal, J.

    2014-02-04

    The ASACUSA CUSP collaboration at the Antiproton Decelerator (AD) of CERN is planning to measure the ground-state hyperfine splitting of antihydrogen using an atomic spectroscopy beamline. We describe here the latest developments on the spectroscopy apparatus developed to be coupled to the antihydrogen production setup (CUSP).

  3. Experimental investigation of the hyperfine structure of praseodymium-I lines using laser spectroscopy

    Science.gov (United States)

    Khan, Shamim; Gamper, Bettina; Iqbal, S. Tanweer; Windholz, Laurentius

    2011-05-01

    The electronic ground state configuration of praseodymium 59Pr141 is [Xe] 4f3 6s2 , with ground state level 4I9 / 2 . Our research is mainly devoted to find previously unknown energy levels by the investigation of spectral lines on the basis of their hyperfine (hf) structure. In a hollow cathode discharge lamp, praseodymium atoms and ions in ground and excited states are excited to high lying states by laser light. The laser induced fluorescence (LIF) signal is then recorded using lock-in detection techniques. From the recorded hyperfine structure we determine J-values and hyperfine constants A of the combining levels. This information, together with excitation and fluorescence wavelengths, allows us to find the energies of the involved new levels. Up to now we have discovered a large number of previously unknown energy levels with various angular momentum values. We present here the characteristic data (energy, parity, angular momentum J and magnetic hyperfine constant A) of ca. 40, until now unknown energy levels.

  4. Development of atomic spectroscopy technologies - Hyperfine structure of 2 period atoms using optogalvanic effects

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Nam Ic [Hankuk University of foreign studies, Seoul (Korea)

    2000-03-01

    The source of anomalous broad linewidth of 3{sup 3}P{sub 1},{sub 2},{sub 3}-3{sup 3}D{sub 2},{sub 3},4(3s') transition was explained. The broad optogalvanic spectrum was consisted of two gaussian peaks of different linewidths, and they are separated by 250 MHz. The Narrow peak, which has linewidth of room temperature, is from oxygen atoms already separated, and the shifted broad peak, which has linewidth corresponding to a temperature of 9000 K, is from weakly bound molecular ions. Obtained hyperfine spectrum of fluorine atom at the expected frequency, was too weak to analyze hyperfine structure constants. Microwave discharge might be necessary for higher density of excited state. 16 refs., 11 figs. (Author)

  5. High resolution spectroscopy of the hyperfine structure splitting in 97,99Tc

    Science.gov (United States)

    Raeder, Sebastian; Kron, Tobias; Heinke, Reinhard; Henares, Jose L.; Lecesne, Nathalie; Schönberg, Pascal; Trümper, Marcel; Wendt, Klaus

    2017-11-01

    Resonance ionization mass spectrometry is an efficient tool for detecting trace amounts of long-lived radio-isotopes in environmental samples. For absolute quantification a tracer with identical atomic properties and chemical behavior is needed to prevent a possible dependency onto the absolute efficiency for the analytical method. For an application in 99Tc, the isotope 97Tc could serve as a potential tracer. Therefore the optical transitions of an efficient ionization scheme for technetium were investigated for the two odd mass isotopes 97,99Tc, both with a nuclear spin of I={9}/{2}. Using a pulsed, single mode laser with narrow bandwidth, the hyperfine structures (HFS) of two transitions were fully resolved. The observed isotope shift is small in comparison to the width of the hyperfine structure splitting. This is ideal for the application of 97Tc as tracer isotope for 99Tc quantification. The evaluation of the observed HFS splitting results in a first experimental value for the magnetic dipole for 97Tc of μ=+5.82(9) μ N .

  6. Measurements of isotope shifts and hyperfine structure in Ti II

    Energy Technology Data Exchange (ETDEWEB)

    Nouri, Z; Rosner, S D; Holt, R A [Department of Physics and Astronomy, University of Western Ontario, London, ON N6A 3K7 (Canada); Li, R [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC V6 T 2A3 (Canada); Scholl, T J, E-mail: rholt@uwo.c [Department of Medical Biophysics, University of Western Ontario, London, ON N6A 5C1 (Canada)

    2010-06-01

    We have applied fast-ion-beam laser-fluorescence spectroscopy to measure the isotope shifts of 38 transitions in the wavelength range 429-457 nm and the hyperfine structures (hfs) of 22 levels in Ti II. The isotope shift and hfs measurements are the first for these transitions and levels. These atomic data are essential for astrophysical studies of chemical abundances, allowing correction for saturation and the effects of blended lines.

  7. Measurement of hyperfine structure and isotope shifts in Gd II

    Science.gov (United States)

    Del Papa, Dylan F.; Rose, Christopher D. M.; Rosner, S. David; Holt, Richard A.

    2017-07-01

    We have applied fast-ion-beam laser-fluorescence spectroscopy to measure the isotope shifts of 73 optical transitions in the wavelength range 421.5-455.8 nm and the hyperfine structures of 35 even parity and 33 odd parity levels in Gd II. Many of the isotope shifts and hyperfine structure measurements are the first for these transitions and levels. These atomic data can be used to correct for saturation and blending in the analysis of stellar spectra to determine chemical abundances. As a result, they have an important impact on studies of the history of nucleosynthesis in the Universe and on the use of photospheric abundance anomalies in Chemically Peculiar stars to infer indirect information about stellar interiors.

  8. Hyperfine structure studies with the COMPLIS facility

    CERN Document Server

    Crawford, J E; Le Blanc, F; Lunney, M D; Obert, J; Oms, J; Putaux, J C; Roussière, B; Sauvage, J; Zemlyanoi, S G; Verney, D; Pinard, J; Cabaret, L A; Duong, H T; Huber, G; Krieg, M; Sebastian, V; Girod, M; Peru, S; Genevey, J; Ibrahim, F; Lettry, Jacques

    1998-01-01

    COMPLIS is an experimental facility designed to carry out spectroscopic studies on radioisotopes produced by disintegration of elements available at CERN's Booster-ISOLDE on-line isotope separator. During recent series of experimental runs, hyperfine structure measurements have yielded information on nuclear moments and deformations of platinum and iridium isotopes, For the first time, population by alpha -decay from Hg was exploited to investigate /sup 178/-/sup 181/Pt-the most neutron-deficient Pt isotopes yet studied. Successful measurements have recently been carried out on /sup 182-189/Ir. (10 refs).

  9. Hyperfine interaction of Er3+ ions in Y2SiO5 : An electron paramagnetic resonance spectroscopy study

    Science.gov (United States)

    Guillot-Noël, O.; Goldner, Ph.; Du, Y. Le; Baldit, E.; Monnier, P.; Bencheikh, K.

    2006-12-01

    Electron paramagnetic resonance (EPR) spectroscopy of rare earth ions in crystals is a powerful tool to analyze the hyperfine structure of the rare earth ground state. This can be useful for coherent spectroscopy and quantum information applications where the hyperfine structure of the electronic levels is used. In this work, we give a detailed analysis of the hyperfine structure of the ground state [I15/24(0)] of Er3+ ions in Y2SiO5 . The electronic Zeeman, hyperfine, and quadrupole matrices are obtained from angular variations of the magnetic field in three orthogonal crystal planes. An excellent agreement is obtained between experimental and simulated magnetic field positions and relative intensities of EPR lines.

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

    CERN Document Server

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

    2014-01-01

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

  11. Hyperfine structure analysis in magnetic resonance spectroscopy: from astrophysical measurements towards endogenous biosensors in human tissue; Hyperfeinstruktur-Analyse in der Magnetresonanzspektroskopie: von astrophysikalischen Messungen zu endogenen Biosensoren in menschlichem Gewebe

    Energy Technology Data Exchange (ETDEWEB)

    Schroeder, L. [Deutsches Krebsforschungszentrum, Heidelberg (Germany). Medizinische Physik in der Radiologie; California Univ., Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab., Berkeley, CA (United States). Dept. of Chemistry

    2007-07-01

    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 AMX system of adenosine 5'-triphosphate and its application for better quantification of 31P-NMR spectra will be discussed. (orig.)

  12. Hyperfine structure of S-states of muonic tritium

    Directory of Open Access Journals (Sweden)

    Martynenko F.A.

    2017-01-01

    Full Text Available On the basis of quasipotential method in quantum electrodynamics we carry out a precise calculation of hyperfine splitting of S-states in muonic tritium. The one-loop and two-loop vacuum polarization corrections, relativistic effects, nuclear structure corrections in first and second orders of perturbation theory are taken into account. The contributions to hyperfine structure are obtained in integral form and calculated analytically and numerically. Obtained results for hyperfine splitting can be used for a comparison with future experimental data of CREMA collaboration.

  13. Hyperfine Structure and Isotope Shifts in Dy II

    Directory of Open Access Journals (Sweden)

    Dylan F. Del Papa

    2017-01-01

    Full Text Available Using fast-ion-beam laser-fluorescence spectroscopy (FIBLAS, we have measured the hyperfine structure (hfs of 14 levels and an additional four transitions in Dy II and the isotope shifts (IS of 12 transitions in the wavelength range of 422–460 nm. These are the first precision measurements of this kind in Dy II. Along with hfs and IS, new undocumented transitions were discovered within 3 GHz of the targeted transitions. These atomic data are essential for astrophysical studies of chemical abundances, allowing correction for saturation and the effects of blended lines. Lanthanide abundances are important in diffusion modeling of stellar interiors, and in the mechanisms and history of nucleosynthesis in the universe. Hfs and IS also play an important role in the classification of energy levels, and provide a benchmark for theoretical atomic structure calculations.

  14. Measurement of the hyperfine structure of antihydrogen in a beam

    CERN Document Server

    Widmann, E.; Juhasz, B.; Malbrunot, C.; Massiczek, O.; Sauerzopf, C.; Suzuki, K.; Wunschek, B.; Zmeskal, J.; Federmann, S.; Kuroda, N.; Ulmer, S.; Yamazaki, Y.

    2013-01-01

    A measurement of the hyperfine structure of antihydrogen promises one of the best tests of CPT symmetry. We describe an experiment planned at the Antiproton Decelerator of CERN to measure this quantity in a beam of slow antihydrogen atoms.

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

    Science.gov (United States)

    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)

  16. Improved Study of the Antiprotonic Helium Hyperfine Structure

    CERN Document Server

    Pask, T.; Dax, A.; Hayano, R.S.; Hori, M.; Horvath, D.; Juhasz, B.; Malbrunot, C.; Marton, J.; Ono, N.; Suzuki, K.; Zmeskal, J.; Widmann, E.

    2008-01-01

    We report the initial results from a systematic study of the hyperfine (HF) structure of antiprotonic helium (n,l) = (37,~35) carried out at the Antiproton Decelerator (AD) at CERN. We performed a laser-microwave-laser resonance spectroscopy using a continuous wave (cw) pulse-amplified laser system and microwave cavity to measure the HF transition frequencies. Improvements in the spectral linewidth and stability of our laser system have increased the precision of these measurements by a factor of five and reduced the line width by a factor of three compared to our previous results. A comparison of the experimentally measured transition frequencies with three body QED calculations can be used to determine the antiproton spin magnetic moment, leading towards a test of CPT invariance.

  17. Hyperfine structure and magnetic properties of Zn doped Co{sub 2}Z hexaferrite investigated by high-field Mössbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lim, Jung Tae; Kim, Chul Sung, E-mail: cskim@kookmin.ac.kr [Department of Physics, Kookmin University, Seoul 136-702 (Korea, Republic of)

    2015-05-07

    The polycrystalline samples of Ba{sub 3}Co{sub 2−x}Zn{sub x}Fe{sub 24}O{sub 41} (x = 0.0, 0.5, 1.0, 1.5, and 2.0) were synthesized by the standard solid-state-reaction method. Based on the XRD patterns analyzed by Rietveld refinement, the structure was determined to be single-phased hexagonal with space group of P6{sub 3}/mmc. With increasing Zn ion concentration, the unit cell volume (V{sub u}) of samples was increased, as the sites of Fe{sup 3+} ions changed from tetrahedral to octahedral sites. We have obtained zero-field Mössbauer spectra of all samples at various temperatures ranging from 4.2 to 750 K. The measured spectra below T{sub C} were analyzed with six distinguishable sextets due to the superposition of ten-sextets for Fe sites, corresponding to the Z-type hexagonal ferrite. Also, the hyperfine field (H{sub hf}) and electric quadrupole shift (E{sub Q}) have shown abrupt changes around spin transition temperature (T{sub S}). In addition, Mössbauer spectra of all samples at 4.2 K were taken with an applied field ranging from 0 to 50 kOe, which indicates the decrease in the canting angle between applied field and H{sub hf} of samples with increasing Zn concentration.

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

    Science.gov (United States)

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

    2015-07-01

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

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

    Science.gov (United States)

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

    2015-04-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, A. [University of Delhi South Campus, Department of Biochemistry (India); Alenkina, I. V. [Ural Federal University, Department of Physical Techniques and Devices for Quality Control, Institute of Physics and Technology (Russian Federation); Zakharova, A. P. [Ural Federal University, Department of Experimental Physics, Institute of Physics and Technology (Russian Federation); Oshtrakh, M. I., E-mail: oshtrakh@gmail.com; Semionkin, V. A. [Ural Federal University, Department of Physical Techniques and Devices for Quality Control, Institute of Physics and Technology (Russian Federation)

    2015-04-15

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

  1. Full hyperfine structure analysis of singly ionized molybdenum

    Science.gov (United States)

    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, a4d01 =-133.37 MHz and a5p01 =-160.25 MHz for 4d45p; a4d01 =-140.84 MHz, a5p01 =-170.18 MHz and a5s10 =-2898 MHz for 4d35s5p; a5s10 =-2529 (2) MHz and a4d01 =-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.

  2. Measurement of hyperfine structure in the $\\rm D_1$ line of $^{87}$Rb

    CERN Document Server

    Datar, Durgesh; Ananthamurthy, Sharath; Natarajan, Vasant

    2016-01-01

    This work reports a new measurement of the hyperfine structure constant of the $\\rm D_1 $ line in $ \\rm ^{87}Rb $ through precision laser spectroscopy. In a departure from methods that rely on locking the laser on the transitions of interest, the technique reported here relies on scanning around the transition. This is carried out so as to overcome potential frequency shifts caused by various noise sources including electronic noise and thermal fluctuations. The value of the hyperfine constant reported here is $ A = 408.29(25) $ MHz, which is in variance from an earlier value reported from our lab but is consistent with other recent measurements.

  3. Hyperfine structure in 229gTh3+ as a probe of the 229gTh→ 229mTh nuclear excitation energy.

    Science.gov (United States)

    Beloy, K

    2014-02-14

    We identify a potential means to extract the 229gTh→ 229mTh nuclear excitation energy from precision microwave spectroscopy of the 5F(5/2,7/2) hyperfine manifolds in the ion 229gTh3+. The hyperfine interaction mixes this ground fine structure doublet with states of the nuclear isomer, introducing small but observable shifts to the hyperfine sublevels. We demonstrate how accurate atomic structure calculations may be combined with the measurement of the hyperfine intervals to quantify the effects of this mixing. Further knowledge of the magnetic dipole decay rate of the isomer, as recently reported, allows an indirect determination of the nuclear excitation energy.

  4. Towards isotope shift and hyperfine structure measurements of the element nobelium

    Energy Technology Data Exchange (ETDEWEB)

    Chhetri, Premaditya; Lautenschlaeger, Felix; Walther, Thomas [Institut fuer Angewandte Physik, TU Darmstadt, D-64289 Darmstadt (Germany); Laatiaoui, Mustapha [Helmholtz Institut Mainz, D-55099 Mainz (Germany); Block, Michael; Hessberger, Fritz-Peter [Helmholtz Institut Mainz, D-55099 Mainz (Germany); GSI, D-64291 Darmstadt (Germany); Lauth, Werner; Backe, Hartmut [Institut fuer Kernphysik, JGU Mainz, D-55122 Mainz (Germany); Kunz, Peter [TRIUMF, D-V6T2A3 Vancouver (Canada)

    2014-07-01

    Laser spectroscopy on the heaviest elements is of great interest as it allows the study of the evolution of relativistic effects on their atomic structure. In our experiment we exploit the Radiation Detected Resonance Ionization Spectroscopy technique and use excimer-laser pumped dye lasers to search for the first time the {sup 1}P{sub 1} level in {sup 254}No. Etalons will be used in the forthcoming experiments at GSI, Darmstadt, to narrow down the bandwidth of the dye lasers to 0.04 cm{sup -1}, for the determination of the isotope shift and hyperfine splitting of {sup 253,} {sup 255}No. In this talk results from preparatory hyperfine structure studies in nat. ytterbium and the perspectives for future experiments of the heaviest elements are discussed.

  5. Study of hyperfine parameters in Co-doped tin dioxide using PAC spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ramos, Juliana M.; Carbonari, Artur W.; Martucci, Thiago; Costa, Messias S.; Saxena, Rajendra N. [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Vianden, R.; Kessler, P.; Geruschke, T.; Steffens, M., E-mail: vianden@hiskp.uni-bonn.d [Rheinische Friedrich-Wilhelms-Universitaet Bonn (HISKP- Bonn) (Germany). Helmholtz - Institut fuer Strahlen- und Kernphysik

    2011-07-01

    PAC technique has been used to measure the hyperfine interactions in nano-structured powder samples of semiconducting SnO{sub 2} doped with Co. The aim of this work is to compare the results of PAC measurements using two different techniques of introducing the radioactive {sup 111}In probe nuclei in the sample of SnO{sub 2} doped with Co. The perturbed gamma-gamma angular correlation (PAC) spectroscopy is used for the measurements of the magnetic hyperfine field (MHF) and the electric field gradient (EFG) at {sup 111}Cd sites in SnO{sub 2} doped with 1% and 2% Co. The measurement of EFG is used to study the defects introduced in the semiconductor material and also for the identification of different phases formed within the compound. The techniques utilized for introducing the radioactive {sup 111}In in the sample are the ion-implantation using radioactive ion beam of {sup 111}In and the chemical process in which {sup 111}InCl{sub 3} solution is added during the preparation of SnO{sub 2} doped with Co using sol gel method. The ion-implantation of {sup 111}In in SnO{sub 2} doped with Co was carried out using the University of Bonn ion-implanter with beam energy of 160 keV. The PAC measurements were carried out with four BaF{sub 2} detector gamma spectrometer in the temperature range of 10-295 K. The results show no significant difference in the values of hyperfine parameters. Both techniques show practically the same electric quadrupole interaction for the substitutional site. The results were compared with previous PAC and Moessbauer measurements of SnO{sub 2} powder samples using {sup 111}In-{sup 111}Cd probe. (author)

  6. Hadronic deuteron polarizability contribution the hyperfine structure in muonic deuterium

    Directory of Open Access Journals (Sweden)

    Eskin A.V.

    2017-01-01

    Full Text Available The calculation of the contribution to the polarizability of the nucleus to hyperfine structure of muonic hydrogen is carried out within the unitary isobar model and on the basis of experimental data on the structure functions of deep inelastic lepton-proton and lepton-deuteron scattering. The calculation of virtual absorption cross sections of transversely and longitudinally polarized photons by nucleons in the resonance region is performed in the framework of the program MAID.

  7. Theoretical study of hyperfine structure constants of Ga isotopes

    Science.gov (United States)

    Wang, Q. M.; Li, J. G.; Fritzsche, S.; Godefroid, M.; Chang, Z. W.; Dong, C. Z.

    2012-11-01

    The hyperfine structure constants for the ground 4s24p 2P°3/2 and lowest excited states 4s25s 2S1/2 of 71Ga are calculated using the GRASP2K package based on the multi-configuration Dirac-Hartree-Fock method. Furthermore, the magnetic dipole (μ) and the electric quadrupole (Q) moments of the Ga isotopes from 67Ga to 81Ga are derived.

  8. Calculation of hyperfine structure constants of small molecules using ...

    Indian Academy of Sciences (India)

    The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of a few small alkaline earth hydrides (BeH, MgH, and CaH) and fluorides (MgF and CaF). We have compared our Z-vector results with the values ...

  9. Deuterium hyperfine structure in interstellar C3HD

    Science.gov (United States)

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

    1987-01-01

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

  10. Hyperfine structure and isotope shift study in singly ionized lead

    Science.gov (United States)

    Wąsowicz, T. J.; Drozdowski, R.; Kwela, J.

    2005-12-01

    Hyperfine structure and isotope shifts in five optical transitions: 424.5 nm (6s^25f ^2textrm{F}_{7/2} 6s^26d^2 textrm{D}_{5/2}), 537.2 nm (6s^25f ^2textrm{F}_{7/2} 6s6p^2 ^4textrm{P}_{5/2}), 554.5 nm (6s^27d ^2textrm{D}_{5/2} 6s^27p ^2textrm{P}_{3/2}), 560.9 nm (6s^27p^2 textrm{P}_{3/2} 6s^27s ^2textrm{S}_{1/2}) and 666.0 nm (6s^27p ^2textrm{P}_{1/2} 6s^27s ^2textrm{S}_{1/2}) of Pb II have been measured. As a light source the discharge tube was used. The hyperfine structure measurements were performed using metallic isotope 207Pb. For isotope shifts measurements natural lead was used. The high resolution spectral apparatus consisted of a silver coated Fabry-Perot etalon and a grating spectrograph combined with a CCD camera used as a detector. In the analysis of the spectra a computer simulation technique was used. The hyperfine structure observations yielded the splitting constants A for seven levels of Pb II. The isotope shift studies enabled to separate the mass and the field shifts and to determine values of changes of the mean square nuclear charge radii.

  11. In-beam measurement of the hydrogen hyperfine splitting and prospects for antihydrogen spectroscopy

    Science.gov (United States)

    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.

  12. Structural properties and hyperfine characterization of Sn-substituted goethites

    Energy Technology Data Exchange (ETDEWEB)

    Larralde, A.L. [INQUIMAE, Departamento de Quimica Inorganica, Analitica y Quimica Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires (Argentina); Ramos, C.P. [Departamento de Fisica de la Materia Condensada, GIyA - CAC - CNEA, Av. Gral. Paz 1499 (1650), San Martin, Bs. As. (Argentina); Arcondo, B. [Departamento de Fisica, Facultad de Ingenieria, Universidad de Buenos Aires, Av. Paseo Colon 850 (C1063ACV), Bs. As. (Argentina); Tufo, A.E. [INQUIMAE, Departamento de Quimica Inorganica, Analitica y Quimica Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires (Argentina); Saragovi, C. [Departamento de Fisica de la Materia Condensada, GIyA - CAC - CNEA, Av. Gral. Paz 1499 (1650), San Martin, Bs. As. (Argentina); Sileo, E.E., E-mail: sileo@qi.fcen.uba.ar [INQUIMAE, Departamento de Quimica Inorganica, Analitica y Quimica Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires (Argentina)

    2012-04-16

    Highlights: Black-Right-Pointing-Pointer Pure and tin-doped goethites were synthesized from Sn(II) solutions at ambient pressure and 70 Degree-Sign C. Black-Right-Pointing-Pointer The Rietveld refinement of PXRD data indicated that Sn partially substituted the Fe(III) ions. Black-Right-Pointing-Pointer The substitution provoked unit cell expansion, and a distortion of the coordination polyhedron. Black-Right-Pointing-Pointer {sup 119}Sn Moessbauer spectroscopy revealed that Sn(II) is incorporated as Sn(IV). Black-Right-Pointing-Pointer {sup 57}Fe Moessbauer spectroscopy showed a lower magnetic coupling as tin concentration increased. - Abstract: Tin-doped goethites obtained by a simple method at ambient pressure and 70 Degree-Sign C were characterized by inductively coupled plasma atomic emission spectrometry, scanning electron microscopy, Rietveld refinement of powder X-ray diffraction data, and {sup 57}Fe and {sup 119}Sn Moessbauer spectroscopy. The particles size and the length to width ratios decreased with tin-doping. Sn partially substituted the Fe(III) ions provoking unit cell expansion and increasing the crystallinity of the particles with enlarged domains that grow in the perpendicular and parallel directions to the anisotropic broadening (1 1 1) axis. Intermetallic E, E Prime and DC distances also change although the variations are not monotonous, indicating different variations in the coordination polyhedron. In general, the Sn-substituted samples present larger intermetallic distances than pure goethite, and the greatest change is shown in the E Prime distance which coincides with the c-parameter. {sup 119}Sn Moessbauer spectroscopy revealed that Sn(II) is incorporated as Sn(IV) in the samples. On the other hand, Fe(II) presence was not detected by {sup 57}Fe Moessbauer spectroscopy, suggesting the existence of vacancies in the Sn-doped samples. A lower magnetic coupling is also evidenced from the average magnetic hyperfine field values obtained as tin

  13. Investigation of hyperfine interactions in DNA nitrogenous bases using perturbed angular correlation spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Andreia dos Santos; Carbonari, Artur Wilson; Lapolli, Andre Luis; Saxena, Rajendra Narain [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Saitovitch, Henrique, E-mail: asilva@usp.br [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil)

    2013-07-01

    Perturbed γγ angular correlations (PAC) spectroscopy has been used to study the DNA nitrogenous bases (adenine, cytosine, guanine, thymine), using {sup 111}In→{sup 111}Cd and {sup 111m}Cd→{sup 111}Cd probe nuclei. One of the advantages of applying PAC technique to biological molecules is that the experiments can be carried out on molecules in aqueous solution [1], approaching the function of molecules under conditions that are close to in vivo conditions. The measurements were carried out for DNA nitrogenous bases molecules at 295 K and 77 K in order to investigate dynamic and static hyperfine interactions, respectively. The interpretation of the results was based on the measurements of dynamic interaction characterized by the decay constant from which valuable information on the macroscopic behavior of the molecules was obtained [2; 3]. On the other hand, PAC measurements at low temperature showed interaction frequency (ν{sub Q}), asymmetry parameter (η) and the distribution of the quadrupole frequency (δ). These parameters provide a local microscopic description of the chemical environment in the neighborhood of the probe nuclei. Results showed differences in the hyperfine interactions of probe nuclei bound to the studied biomolecules. Such differences were observed by variations in the hyperfine parameters, which depended on the type of biomolecule and the results also showed that the probe nuclei bounded at the molecules in some cases and at others did not. (author)

  14. Proton structure in the hyperfine splitting of muonic hydrogen

    OpenAIRE

    Hagelstein, Franziska; Pascalutsa, Vladimir

    2015-01-01

    We present the leading-order prediction of baryon chiral perturbation theory for the proton polarizability contribution to the 2S hyperfine splitting in muonic hydrogen, and compare with the results of dispersive calculations.

  15. ISOTROPIC INELASTIC COLLISIONS IN A MULTITERM ATOM WITH HYPERFINE STRUCTURE

    Energy Technology Data Exchange (ETDEWEB)

    Belluzzi, Luca [Istituto Ricerche Solari Locarno, CH-6605 Locarno Monti (Switzerland); Landi Degl’Innocenti, Egidio [Dipartimento di Fisica e Astronomia, Università di Firenze, I-50125 Firenze (Italy); Bueno, Javier Trujillo [Instituto de Astrofísica de Canarias, E-38205 La Laguna, Tenerife (Spain)

    2015-10-10

    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 D{sub 1} and D{sub 2} lines is presented.

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

    DEFF Research Database (Denmark)

    Riis, E.; Sinclair, A. G.; Poulsen, Ove

    1994-01-01

    High-precision laser-resonance measurements accurate to +/-0.5 MHz, or better are reported for transitions among the 1s2s S-3(1)-1s2p P-3(J) hyperfine manifolds for each of J = 0, 1, and 2 in both Li-6(+) and Li-7(+). A detailed analysis of hyperfine structure is performed for both the S and P st...

  17. Cryogenic tunable microwave cavity at 13 GHz for hyperfine spectroscopy of antiprotonic helium

    CERN Document Server

    Sakaguchi, J; Hayano, R S; Ishikawa, T; Suzukia, K; Widmann, E; Yamaguchi, H; Caspers, Friedhelm; Eades, John; Horib, M; Barna, D; Horváth, D; Juhász, B; Torie, H A; Yamazakif, T

    2004-01-01

    For the precise measurement of the hyperfine structure of antiprotonic helium, microwave radiation of 12.9 GHz frequency is needed, tunable over . A cylindrical microwave cavity is used whose front and rear faces are meshed to allow the antiprotons and laser beams to enter. The cavity is embedded in a cryogenic helium gas target. Frequency tuning of with Q values of 2700?3000 was achieved using over-coupling and an external triple stub tuner. We also present Monte-Carlo simulations of the stopping distribution of antiprotons in the low-density helium gas using the GEANT4 package with modified energy loss routines.

  18. Cryogenic Tunable Microwave Cavity at 13 GHz for Hyperfine Spectroscopy of Antiprotonic Helium

    CERN Document Server

    Barna, D; Eades, John; Gilg, H; Hayano, R S; Hori, Masaki; Horváth, M; Hayano, R S; Ishikawa, T; Juhász, B; Sakaguchi, J; Suzuki, K; Torii, H A; Widmann, E; Yamaguchi, H; Yamazaki, T

    2004-01-01

    For the precise measurement of the hyperfine structure of antiprotonic helium microwave radiation of 12.9 GHz frequency is needed, tunable over ±100 MHz. A cylindrical microwave cavity is used whose front and rear faces are meshed to allow the antiprotons and laser beams to enter. The cavity is embedded in a cryogenic helium gas target. Frequency tuning of 300 MHz with Q values of 2700-3000 was achieved using over-coupling and an external triple stub tuner. We also present Monte-Carlo simulations of the stopping distribution of antiprotons in the low-density helium gas using the GEANT4 package with modified energy loss routines.

  19. Structural, magnetic and hyperfine characterizations of nanocrystalline Zn-Cd doped nickel ferrites

    Science.gov (United States)

    Aakash; Nordblad, Per; Rajendra Mohan; Mukherjee, Samrat

    2017-11-01

    In our present work, we have synthesized a series of Cd-Zn doped nickel ferrite ((Cd0.5-xZnx)Ni0.5Fe2O4; x = 0, 0.1, 0.2, 0.3, 0.4 and 0.5) through standard chemical co-precipitation method to study the influence of diamagnetic ions (Cd, Zn) on the magnetic properties of ferrites. XRD and Raman spectroscopy were employed for the structural characterizations. The refinement of the X-ray diffractogram data augmented by the Williamson-Hall plots showed the presence of Cd2+ vacancies and a strained crystal structure. The vibrational spectroscopy indicated the presence of lower space-group symmetry and a distorted crystal structure. Magnetic measurements showed the samples possessed low magnetic anisotropy along with a canted spin structure. The Mössbauer measurements confirmed the cation distribution and gave evidence of super transferred hyperfine interactions arising due to canted spin structure of the system.

  20. Hyperfine structure and g-factor measurements in ion traps

    Science.gov (United States)

    Knab, H.; Knöll, K. H.; Arbes, F.; Becker, O.; Werth, G.

    1992-10-01

    We report about measurements on ground-state hyperfine splitting constants of stable Eu+ isotopes in radio frequency ion traps and experiments on the electronic g-factor of Ba+ in a Penning trap. From the precision of both measurements, which ranges between 3·10-6 and 5·10-7, we conclude that precise determination of the differential Bohr-Weisskopf effect in chains of isotopes will be possible in the near future.

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

    Science.gov (United States)

    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.

  2. Experimental investigation of the hyperfine spectra of Pr I - lines: discovery of new fine structure levels with low angular momentum

    Science.gov (United States)

    Shamim, K.; Siddiqui, I.; Windholz, L.

    2011-10-01

    We present 39 odd and 15 even parity newly discovered fine structure levels of Pr I with low angular momentum: J = 1/2, 3/2 and 5/2. Spectral lines in the range 4200 Å to 7500 Å were experimentally investigated using laser induced fluorescence spectroscopy in a hollow cathode discharge lamp. The levels were discovered by analysis of the recorded hyperfine patterns of the investigated transitions. With the help of these levels, 119 spectral lines were classified directly by laser excitation and 127 lines were classified as fluorescence lines.

  3. Unravelling the local structure of topological crystalline insulators using hyperfine interactions

    CERN Document Server

    Phenomena emerging from relativistic electrons in solids have become one the main topical subjects in condensed matter physics. Among a wealth of intriguing new phenomena, several classes of materials have emerged including graphene, topological insulators and Dirac semi-metals. This project is devoted to one such class of materials, in which a subtle distortion of the crystalline lattice drives a material through different topological phases: Z$_{2}$ topological insulator (Z$_{2}$-TI), topological crystalline insulator (TCI), or ferroelectric Rashba semiconductor (FERS). We propose to investigate the local structure of Pb$_{1-x}$Sn$_{x}$Te and Ge$_{1-x}$Sn$_{x}$Te (with $\\textit{x}$ from 0 to 1) using a combination of experimental techniques based on hyperfine interactions: emission Mössbauer spectroscopy (eMS) and perturbed angular correlation spectroscopy (PAC). In particular, we propose to study the effect of composition ($\\textit{x}$ in Pb$_{1-x}$Sn$_{x}$Te and Ge$_{1-x}$Sn$_{x}$Te) on: \\\\ \\\\(1) the mag...

  4. The Theory of ESR Hyperfine-Structure Narrowing as Applied to Wide-Gap Semimagnetic Semiconductors

    Science.gov (United States)

    Aliev; Tagirov; Tagiev

    1996-11-01

    The theory of ESR hyperfine-structure exchange narrowing is developed. The kinetic equations describing the nonequilibrium magnetization dynamics of hyperfine components of ESR spectra are derived by using the nonequilibrium statistical-operator method. Numerical solution of these general equations is applied to the simulation of the experimental spectra of (Cd, Mn)Te crystals with a Mn2+ ion content of between 0.05 and 0.5%. The hyperfine-splitting constant, homogeneous ESR linewidth, and mean-square value of the exchange fluctuation frequency are obtained from the fitting of the spectra for different concentrations of manganese ions. The concentration dependence of the latter quantity is discussed in relation to the spatial dependence of magnetic-ion exchange interaction and the gap value in the band structure of semimagnetic semiconductors.

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

    Science.gov (United States)

    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

  6. Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency (17)O-Hyperfine EPR Spectroscopies and Density Functional Theory.

    Science.gov (United States)

    Rapatskiy, Leonid; Ames, William M; Pérez-Navarro, Montserrat; Savitsky, Anton; Griese, Julia J; Weyhermüller, Thomas; Shafaat, Hannah S; Högbom, Martin; Neese, Frank; Pantazis, Dimitrios A; Cox, Nicholas

    2015-10-29

    Multifrequency pulsed EPR data are reported for a series of oxygen bridged (μ-oxo/μ-hydroxo) bimetallic manganese complexes where the oxygen is labeled with the magnetically active isotope (17)O (I = 5/2). Two synthetic complexes and two biological metallocofactors are examined: a planar bis-μ-oxo bridged complex and a bent, bis-μ-oxo-μ-carboxylato bridge complex; the dimanganese catalase, which catalyzes the dismutation of H2O2 to H2O and O2, and the recently identified manganese/iron cofactor of the R2lox protein, a homologue of the small subunit of the ribonuclotide reductase enzyme (class 1c). High field (W-band) hyperfine EPR spectroscopies are demonstrated to be ideal methods to characterize the (17)O magnetic interactions, allowing a magnetic fingerprint for the bridging oxygen ligand to be developed. It is shown that the μ-oxo bridge motif displays a small positive isotropic hyperfine coupling constant of about +5 to +7 MHz and an anisotropic/dipolar coupling of -9 MHz. In addition, protonation of the bridge is correlated with an increase of the hyperfine coupling constant. Broken symmetry density functional theory is evaluated as a predictive tool for estimating hyperfine coupling of bridging species. Experimental and theoretical results provide a framework for the characterization of the oxygen bridge in Mn metallocofactor systems, including the water oxidizing cofactor of photosystem II, allowing the substrate/solvent interface to be examined throughout its catalytic cycle.

  7. Structural and hyperfine evolution of the (Fe{sub 79}Mn{sub 21}){sub 1-x}Cu{sub x} system under milling time

    Energy Technology Data Exchange (ETDEWEB)

    Mizrahi, M., E-mail: mizrahi@fisica.unlp.edu.a [Departamento de Fisica, Facultad de Ciencias Exactas UNLP, IFLP-CONICET. C.C. 67 1900 La Plata (Argentina); Cabrera, A.F.; Desimoni, J. [Departamento de Fisica, Facultad de Ciencias Exactas UNLP, IFLP-CONICET. C.C. 67 1900 La Plata (Argentina)

    2010-04-16

    The evolution with milling time (t{sub m}) of the structural and hyperfine properties of mechanically alloyed (Fe{sub 79}Mn{sub 21}){sub 0.85}Cu{sub 0.15} and (Fe{sub 79}Mn{sub 21}){sub 0.70}Cu{sub 0.30} nominal composition samples are reported. The samples milled during t{sub m} = 1, 3, 6, 9, 12, 15 and 18 h are characterized by X-ray diffraction (XRD) and Moessbauer spectroscopy. From the XRD results two phases are observed, a BCC one corresponding to {alpha}-Fe(Mn, Cu) and a FCC-phase associated to Fe-Mn-Cu solid solution. Moessbauer spectra show complex structure evidencing several Fe environments. Two hyperfine magnetic field distributions were used to reproduce the spectra, a high magnetic field interaction ascribed to the BCC phase and a low hyperfine magnetic field distribution linked to the FCC solid solution. An increment in the average hyperfine magnetic field (B{sub hf}) and in the isomer shift ({delta}) values of the low hyperfine magnetic field distribution is observed when the milling time increases. All the structural and hyperfine parameters remain without changes after 9 h of milling. Once this stationary regime is archived, the B{sub hf} of the (Fe{sub 79}Mn{sub 21}){sub 0.85}Cu{sub 0.15} sample resulted higher than that of the (Fe{sub 79}Mn{sub 21}){sub 0.70}Cu{sub 0.30} one.

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

    Science.gov (United States)

    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).

  9. Electronic structure and hyperfine parameters of substitutional Al and P impurities in silica

    DEFF Research Database (Denmark)

    Lægsgaard, Jesper; Stokbro, Kurt

    2002-01-01

    The electronic structure of substitutional Al and P impurities in silica is investigated using supercell calculations within the framework of density functional theory (DFT). Evaluation of hyperfine matrices for the magnetic nuclei facilitates comparison to experimental data. It is found that the......The electronic structure of substitutional Al and P impurities in silica is investigated using supercell calculations within the framework of density functional theory (DFT). Evaluation of hyperfine matrices for the magnetic nuclei facilitates comparison to experimental data. It is found......, there is an "asymmetry" between electrons and holes in the electronic states of the silica network: The hole present at the Al impurity goes into a nonbonding O orbital while the extra electron present at the P impurity goes into a P-O antibonding state....

  10. New precise measurement of muonium hyperfine structure interval at J-PARC

    Energy Technology Data Exchange (ETDEWEB)

    Ueno, Y., E-mail: yueno@radphys4.c.u-tokyo.ac.jp [University of Tokyo, Graduate School of Arts and Sciences (Japan); Aoki, M. [Osaka University, Graduate School of Science (Japan); Fukao, Y. [KEK (Japan); Higashi, Y.; Higuchi, T. [University of Tokyo, Graduate School of Arts and Sciences (Japan); Iinuma, H.; Ikedo, Y. [KEK (Japan); Ishida, K. [RIKEN (Japan); Ito, T. U. [Japan Atomic Energy Agency (Japan); Iwasaki, M. [RIKEN (Japan); Kadono, R. [KEK (Japan); Kamigaito, O. [RIKEN (Japan); Kanda, S. [University of Tokyo, Department of Physics (Japan); Kawall, D. [University of Massachusetts, Amherst, Department of Physics (United States); Kawamura, N.; Koda, A.; Kojima, K. M. [KEK (Japan); Kubo, M. K. [International Christian University, Graduate School of Arts and Science (Japan); Matsuda, Y. [University of Tokyo, Graduate School of Arts and Sciences (Japan); Mibe, T. [KEK (Japan); and others

    2017-11-15

    MuSEUM is an international collaboration aiming at a new precise measurement of the muonium hyperfine structure at J-PARC (Japan Proton Accelerator Research Complex). Utilizing its intense pulsed muon beam, we expect a ten-fold improvement for both measurements at high magnetic field and zero magnetic field. We have developed a sophisticated monitoring system, including a beam profile monitor to measure the 3D distribution of muonium atoms to suppress the systematic uncertainty.

  11. Structural, microstructural and hyperfine properties of nanocrystalline iron particles

    Energy Technology Data Exchange (ETDEWEB)

    Guittoum, A., E-mail: guittoum@yahoo.f [Centre de Recherche Nucleaire d' Alger, 2 Bd Frantz Fanon, BP 399 Alger-Gare, Alger (Algeria); Layadi, A. [Departement de Physique, Faculte des Sciences, Universite Ferhat Abbas, Setif 19000 (Algeria); Tafat, H. [Faculte de Mecanique et Genie des Procedes, USTHB de Bab Ezzouar (Algeria); Souami, N. [Centre de Recherche Nucleaire d' Alger, 2 Bd Frantz Fanon, BP 399 Alger-Gare, Alger (Algeria)

    2010-03-15

    Nanocrystalline Fe particles were successfully prepared by the mechanical milling process using a high-energy planetary ball mill. The physical properties of the samples were investigated as a function of the milling time, t (in the 0-54 h range) by means of X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray (EDX) and Moessbauer spectroscopy. After 54 h of milling, the lattice parameter increases from 0.28620 (3) nm for the starting Fe powder to 0.28667 (3) nm, the grain size decreases from 110 to 13 nm, while the strain increases from 0.09% to 0.7%. The powder particle morphology was observed by SEM at different stages of milling. For t less than 24 h, the Moessbauer spectra are characterized by one sextet corresponding to the crystalline bcc Fe phase, while for t greater than 24 h, the iron particles exhibit a two-component Moessbauer spectrum due to the presence of two phases: the crystallites bcc Fe phase and the grain-boundary region. The appearance and the increase in intensity of the second sextet with t may indicate that the interfacial region effect increases with milling time due to the grain size reduction and a probable disordered state of the grain boundaries.

  12. Probing an Excited-State Atomic Transition Using Hyperfine Quantum Beat Spectroscopy

    CERN Document Server

    Wade, Christopher G; Keaveney, James; Adams, Charles S; Weatherill, Kevin J

    2014-01-01

    We describe a method to observe the dynamics of an excited-state transition in a room temperature atomic vapor using hyperfine quantum beats. Our experiment using cesium atoms consists of a pulsed excitation of the D2 transition, and continuous-wave driving of an excited-state transition from the 6P$_{3/2}$ state to the 7S$_{1/2}$ state. We observe quantum beats in the fluorescence from the 6P$_{3/2}$ state which are modified by the driving of the excited-state transition. The Fourier spectrum of the beat signal yields evidence of Autler-Townes splitting of the 6P$_{3/2}$, F = 5 hyperfine level and Rabi oscillations on the excited-state transition. A detailed model provides qualitative agreement with the data, giving insight to the physical processes involved.

  13. Host material induced hyperfine structure of F{sup +} centres EPR spectra in CaS

    Energy Technology Data Exchange (ETDEWEB)

    Seeman, Viktor, E-mail: viktor.seeman@ut.ee; Dolgov, Sergei; Maaroos, Aarne

    2017-05-15

    The hyperfine structure (HFS) of F{sup +} centres in CaS single crystals due to the interaction with {sup 33}S and {sup 43}Ca nuclei was observed in EPR spectra for the first time. Angular variations of the HFS were measured for rotation of magnetic field in {100} and {110} crystallographic planes. Using measured orientation-dependent EPR spectra and the EPR NMR program, the parameters of the spin Hamiltonian were determined. In case of {sup 33}S nucleus there is a strong dependence of the F{sup +} centre EPR spectrum on the quadrupole term whereas for {sup 43}Ca nucleus this dependence is insignificant.

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

    Science.gov (United States)

    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 (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.

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

    Science.gov (United States)

    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.

  16. Structural, electronic, and hyperfine properties of pure and Ta-doped m-ZrO2

    DEFF Research Database (Denmark)

    Taylor, M.A.; Alonso, R.E.; Errico, L.A.

    2012-01-01

    A combination of experiments and ab initio quantum-mechanical calculations has been applied to examine electronic, structural, and hyperfine interactions in pure and Ta-doped zirconium dioxide in its monoclinic phase (m-ZrO2). From the theoretical point of view, the full-potential linear augmente...

  17. Rotational spectra, nuclear quadrupole hyperfine tensors, and conformational structures of the mustard gas simulent 2-chloroethyl ethyl sulfide

    Science.gov (United States)

    Tubergen, M. J.; Lesarri, A.; Suenram, R. D.; Samuels, A. C.; Jensen, J. O.; Ellzy, M. W.; Lochner, J. M.

    2005-10-01

    Rotational spectra have been recorded for both the 35Cl and 37Cl isotopic forms of two structural conformations of 2-chloroethyl ethyl sulfide (CEES). The rotational constants of the 35Cl and 37Cl isotopomers were used to identify the conformational isomers. A total of 236 hyperfine transitions have been assigned for 47 rotational transitions of the 35Cl isotope of a GGT conformer, and 146 hyperfine have been assigned for 37 rotational transitions of the 37Cl isotopomer. For the second conformer, a total of 128 (110) hyperfine and 30 (28) rotational transitions have also been assigned to the 35Cl ( 37Cl) isotopes of a TGT conformation. The extensive hyperfine splitting data, measured to high resolution with a compact Fourier transform microwave spectrometer, were used to determine both the diagonal and off-diagonal elements of the 35Cl and 37Cl nuclear quadrupole coupling tensors in the inertial tensor principal axis system. The experimental rotational constant data, as well as the 35Cl and 37Cl nuclear quadrupole coupling tensors, were compared to the results from 27 optimized ab initio (HF/6-311++G ∗∗ and MP2/6-311++G ∗∗) model structures.

  18. Laser Spectroscopic Measurements of Isotope Shift and Hyperfine Structure in BISMUTH-207 and BISMUTH-208.

    Science.gov (United States)

    Fang, Zuyun

    1988-12-01

    Measurements of the hyperfine spectra of 38-yr ^{207}Bi and 3.7 times 10^5-yr ^{208}Bi in the 6p^3 ^4S_{3/2} - 6p^27s ^4P_{1/2} 306.7-nm resonance line were made using laser spectroscopic methods. The atomic excitation was produced with use of the frequency doubled output of a tunable ring dye laser. Laser absorption spectroscopy was used for the ^ {208}Bi measurement, while fluorescence spectroscopy, with photon counting detection, was used for ^{208}Bi. The experiments of ^{207}Bi were performed in both zero and high (0.7515 T) magnetic fields. The latter also provided a reliable measurement of the nuclear spin of ^{207}Bi. The results obtained from the ^ {208}Bi spectra are: A(^4P _{1/2}) = 4911(17)MHz and B( ^4S_{3/2}) = -314(92)MHz. These give the values: mu = 4.523(16) mu_{N} and Q = - 0.39(12)b. The measured isotope shift is: IS( ^{208}Bi-^{209 }Bi) = 1870(63)MHz. The results for ^{207} Bi are: I = 9/2, A(^4P_{1/2 }) = 4900.0(8.1)MHz, A(^4S_ {1/2}) = -444.6(1.5)MHz and B(^4S_{1/2}) = -443(17)MHz. These give the values: mu = 4.062(8)mu_ {N} and Q = -0.55(2)b. The measured isotope shift is: IS(^{207 }Bi-^{209}Bi) = 2997(10)MHz. The isotope shift odd-even staggering parameter for ^{208}Bi, gamma = 0.752(43), was derived and used for an isotonic comparison. The measured nuclear magnetic moments are in agreement with theoretical predictions. An improved calculation of the isotope shift constant using a diffuse nuclear charge model is given and a weak, but significant, model dependence of the isotope shifts was found.

  19. Systematic model calculations of the hyperfine structure in light and heavy ions

    CERN Document Server

    Tomaselli, M; Nörtershäuser, W; Ewald, G; Sánchez, R; Fritzsche, S; Karshenboim, S G

    2003-01-01

    Systematic model calculations are performed for the magnetization distributions and the hyperfine structure (HFS) of light and heavy ions with a mass close to A ~ 6 208 235 to test the interplay of nuclear and atomic structure. A high-precision measurement of lithium-isotope shifts (IS) for suitable transition, combined with an accurate theoretical evaluation of the mass-shift contribution in the respective transition, can be used to determine the root-mean-square (rms) nuclear-charge radius of Li isotopes, particularly of the halo nucleus /sup 11/Li. An experiment of this type is currently underway at GSI in Darmstadt and ISOLDE at CERN. However, the field-shift contributions between the different isotopes can be evaluated using the results obtained for the charge radii, thus casting, with knowledge of the ratio of the HFS constants to the magnetic moments, new light on the IS theory. For heavy charged ions the calculated n- body magnetization distributions reproduce the HFS of hydrogen-like ions well if QED...

  20. Annihilation detector for an in-beam spectroscopy apparatus to measure the ground state hyperfine splitting of antihydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Sauerzopf, Clemens, E-mail: clemens.sauerzopf@oeaw.ac.at [Stefan Meyer Institute for subatomic Physics, Austrian Academy of Sciences, Boltzmanngasse 3, 1090 Wien (Austria); Capon, Aaron A.; Diermaier, Martin; Fleck, Markus; Kolbinger, Bernadette [Stefan Meyer Institute for subatomic Physics, Austrian Academy of Sciences, Boltzmanngasse 3, 1090 Wien (Austria); Malbrunot, Chloé [Stefan Meyer Institute for subatomic Physics, Austrian Academy of Sciences, Boltzmanngasse 3, 1090 Wien (Austria); Organisation Européenne pour la Recherche Nucléaire (CERN), 1211 Geneva 23 (Switzerland); Massiczek, Oswald; Simon, Martin C.; Vamosi, Stefan; Zmeskal, Johann; Widmann, Eberhard [Stefan Meyer Institute for subatomic Physics, Austrian Academy of Sciences, Boltzmanngasse 3, 1090 Wien (Austria)

    2017-02-11

    The matter-antimatter asymmetry observed in the universe today still lacks a quantitative explanation. One possible mechanism that could contribute to the observed imbalance is a violation of the combined Charge-, Parity- and Time symmetries (CPT). A test of CPT symmetry using anti-atoms is being carried out by the ASACUSA-CUSP collaboration at the CERN Antiproton Decelerator using a low temperature beam of antihydrogen—the most simple atomic system built only of antiparticles. While hydrogen is the most abundant element in the universe, antihydrogen is produced in very small quantities in a laboratory framework. A detector for in-beam measurements of the ground state hyperfine structure of antihydrogen has to be able to detect very low signal rates within high background. To fulfil this challenging task, a two layer barrel hodoscope detector was developed. It is built of plastic scintillators with double sided readout via Silicon Photomultipliers (SiPMs). The SiPM readout is done using novel, compact and cost efficient electronics that incorporate power supply, amplifier and discriminator on a single board. This contribution will evaluate the performance of the new hodoscope detector. - Highlights: • A novel detector for Antihydrogen was successfully commissioned. • A time of flight resolution of better than 1 ns was achieved. • Rudimentary 3D tracking is possible without bar segmentation.

  1. Experimental investigation of the hyperfine spectra of Pr I-lines: Discovery of new fine structure levels with high angular momentum

    Science.gov (United States)

    Siddiqui, Imran; Khan, Shamim; Windholz, Laurentius

    2014-05-01

    We present 66 even and 58 odd parity newly discovered fine structure levels of Pr I with high angular momentum: J = 15/2, 17/2 and 19/2 and 21/2. Spectral lines in the range 4200 Å to 7500 Å were experimentally investigated using laser induced fluorescence spectroscopy in a hollow cathode discharge lamp. The levels were discovered by analysis of the recorded hyperfine patterns of the investigated transitions. More than 800 spectral lines could be classified with help of these levels. Supplementary material in the form of one pdf file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2014-50025-7

  2. Nuclear radiative recoil corrections to the hyperfine structure of S-states in muonic hydrogen

    Science.gov (United States)

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

    2017-09-01

    Nuclear radiative recoil corrections of order α( Zα)5 to the hyperfine splitting of S-states in muonic hydrogen are calculated on the basis of quasipotential method in quantum electrodynamics. The calculation is performed in the infrared safe Fried-Yennie gauge. Modern experimental data on the proton form factors are used.

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

    Science.gov (United States)

    Pujari, Minakhi

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

  4. Hyperfine magnetic fields in substituted Finemet alloys

    Energy Technology Data Exchange (ETDEWEB)

    Brzózka, K., E-mail: k.brzozka@uthrad.pl [University of Technology and Humanities in Radom, Department of Physics (Poland); Sovák, P. [P.J. Šafárik University, Institute of Physics (Slovakia); Szumiata, T.; Gawroński, M.; Górka, B. [University of Technology and Humanities in Radom, Department of Physics (Poland)

    2016-12-15

    Transmission Mössbauer spectroscopy was used to determine the hyperfine fields of Finemet-type alloys in form of ribbons, substituted alternatively by Mn, Ni, Co, Al, Zn, V or Ge of various concentration. The comparative analysis of magnetic hyperfine fields was carried out which enabled to understand the role of added elements in as-quenched as well as annealed samples. Moreover, the influence of the substitution on the mean direction of the local hyperfine magnetic field was examined.

  5. Hyperfine-induced hysteretic funnel structure in spin blockaded tunneling current of coupled vertical quantum dots at low magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Leary, A.; Wicha, A.; Harack, B.; Coish, W. A.; Hilke, M. [Department of Physics, McGill University, Ernest Rutherford Building, 3600 rue University, Montreal, Quebec H3A 2T8 (Canada); Yu, G.; Gupta, J. A. [National Research Council of Canada, M50, Montreal Road, Ottawa, Ontario K1A 0R6 (Canada); Payette, C.; Austing, D. G. [Department of Physics, McGill University, Ernest Rutherford Building, 3600 rue University, Montreal, Quebec H3A 2T8, Canada and National Research Council of Canada, M50, Montreal Road, Ottawa, Ontario K1A 0R6 (Canada)

    2013-12-04

    We outline the properties of the hyperfine-induced funnel structure observed in the two-electron spin blockade region of a weakly coupled vertical double quantum dot device. Hysteretic steps in the leakage current occur due to dynamic nuclear polarization when either the bias voltage or the magnetic field is swept up and down. When the bias voltage is swept, an intriguing ∼3 mT wide cusp near 0 T appears in the down-sweep position, and when the magnetic field is swept, the current at 0 T can be switched from 'low' to 'high' as the bias is increased.

  6. 7P1/2 hyperfine splitting in 206 , 207 , 209 , 213Fr and the hyperfine anomaly

    Science.gov (United States)

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

    2013-05-01

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

  7. Effect of particle size distribution on the structure, hyperfine, and magnetic properties of Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} nanopowders

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacharjee, Kaustav; Das, G. C. [Department of Metallurgical and Material Engineering, Jadavpur University, Kolkata 700032 (India); Pati, Satya P.; Das, D. [UGC-DAE Consortium for Scientific Research, Kolkata Centre, III/LB-8, Bidhannagar, Kolkata 700 098 (India); Chattopadhyay, K. K., E-mail: kalyan-chattopadhyay@yahoo.com [Thin Film and Nanoscience Laboratory, Department of Physics, Jadavpur University, Kolkata 700032 (India)

    2014-12-21

    Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} nano powders were synthesized by an auto combustion method and then heat treated at different temperatures in air for a fixed time. As a consequence, a distribution in particle size and strain was incorporated within the specimens, as estimated from the Rietveld refinement analysis of the powder x-ray diffraction data. The changes in the microstructure and crystal structure parameters were carefully extracted through the refinement analysis. Thermal annealing causes increment in the dispersion and mean of the size distribution. Reallocation of cations in the lattice sites occur as a consequence of the heat treatment which was manifested in their altered unit cell length (a), r.m.s. strain (〈ε{sup 2}〉{sup 1/2}), oxygen positional parameter (u), metal-oxygen bond lengths (R{sub OA} and R{sub OB}), and the band positions (ν{sub 1}and ν{sub 2}) in the vibrational spectroscopy. We also investigate the hyperfine and magnetic properties of the samples using different instrumental techniques (with different operating time scales) like Mössbauer spectroscopy, electron paramagnetic resonance spectroscopy, and superconducting quantum interference device magnetometry. Results show that the effect of particle size distribution was manifested in their hyperfine field distribution profile, paramagnetic resonance spectra, and magnetic anisotropy energy distribution profile. Co-existence of superparamagnetic and ferrimagnetic phase was recorded at room temperature in the samples when annealed at lower temperature. However, with increase in annealing temperature, the nature of the size distribution changes and ferrimagnetic ordering predominates for the larger size nanoparticles. Thus, the effect of particle size distribution on the structural, hyperfine, and magnetic properties of various Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} nanoparticles was investigated herein which hitherto has not been discussed in the literature.

  8. High-precision QED calculations of the hyperfine structure in hydrogen and transition rates in multicharged ions

    Energy Technology Data Exchange (ETDEWEB)

    Volotka, A.V.

    2006-07-01

    Studies of the hyperfine splitting in hydrogen are strongly motivated by the level of accuracy achieved in recent atomic physics experiments, which yield finally model-independent informations about nuclear structure parameters with utmost precision. Considering the current status of the determination of corrections to the hyperfine splitting of the ground state in hydrogen, this thesis provides further improved calculations by taking into account the most recent value for the proton charge radius. Comparing theoretical and experimental data of the hyperfine splitting in hydrogen the proton-size contribution is extracted and a relativistic formula for this contribution is derived in terms of moments of the nuclear charge and magnetization distributions. An iterative scheme for the determination of the Zemach and magnetic radii of the proton is proposed. As a result, the Zemach and magnetic radii are determined and the values are compared with the corresponding ones deduced from data obtained in electron-proton scattering experiments. The extraction of the Zemach radius from a rescaled difference between the hyperfine splitting in hydrogen and in muonium is considered as well. Investigations of forbidden radiative transitions in few-electron ions within ab initio QED provide a most sensitive tool for probing the influence of relativistic electron-correlation and QED corrections to the transition rates. Accordingly, a major part of this thesis is devoted to detailed studies of radiative and interelectronic-interaction effects to the transition probabilities. The renormalized expressions for the corresponding corrections in one- and twoelectron ions as well as for ions with one electron over closed shells are derived employing the two-time Green's function method. Numerical results for the correlation corrections to magnetic transition rates in He-like ions are presented. For the first time also the frequency-dependent contribution is calculated, which has to be

  9. Transitions between hyperfine-structure states of the 2s metastable muonic hydrogen in collision processes

    Energy Technology Data Exchange (ETDEWEB)

    Czaplinski, W.

    1992-12-31

    Hyperfine effects in the symmetric collisions of the 2s metastable muonic hydrogen with hydrogen atoms: (p{mu}){sub 2s} + H, (d{mu}){sub 2s} + D, (t{mu}){sub 2s} + t are presented. Elastic and spin-flip cross sections for the scattering of The 2s muonic atoms are calculated in the two-level approximation as a function of collision energy. The corresponding formulae are derived with inclusion of electron screening and Lamb-shift between 2s and 2p energy levels of the muonic atom. The obtained spin-flip cross sections are about two orders of magnitude higher than their ground state counterparts and are much more influenced by electron screening. The rates of the spin-flip transitions are also calculated and are found to be about three orders of magnitude higher than the decay rate of the 2s state. (author). 65 refs, 15 figs, 4 tabs.

  10. Symposium on atomic spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    1979-01-01

    Topics covered by the conference include: fast beam spectroscopy; astrophysical and other spectra; highly ionized spectroscopy; complex spectra; rydberg levels; fine structure, hyperfine structure and isotope shift; lineshapes; lifetimes, oscillator strengths and Einstein coefficients; and spectroscopy with lasers. Abstracts of the conference papers are presented. (GHT)

  11. Numerical Simulations of Hyperfine Transitions of Antihydrogen

    CERN Document Server

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

    2015-02-04

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

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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 13 C nuclei coupled to the observer spins. Copyright © 2017 Elsevier Inc. All rights reserved.

  14. Evolution of structure, microstructure and hyperfine properties of nanocrystalline Fe{sub 50}Co{sub 50} powders prepared by mechanical alloying

    Energy Technology Data Exchange (ETDEWEB)

    Akkouche, K. [LMMC, M' hamed Bougara University, Boumerdes 35000 (Algeria); Guittoum, A., E-mail: guittoum@yahoo.fr [Nuclear Research Centre of Algiers, 2 Bd Frantz Fanon, BP399 Alger-Gare, Algiers (Algeria); Boukherroub, N. [LMMC, M' hamed Bougara University, Boumerdes 35000 (Algeria); Souami, N. [Nuclear Research Centre of Algiers, 2 Bd Frantz Fanon, BP399 Alger-Gare, Algiers (Algeria)

    2011-11-15

    Nanostructured Fe{sub 50}Co{sub 50} powders were prepared by mechanical alloying of Fe and Co elements in a vario-planetary high-energy ball mill. The structural properties, morphology changes and local iron environment variations were investigated as a function of milling time (in the 0-200 h range) by means of X-ray diffraction, scanning electron microscopy (SEM), energy dispersive X-ray analysis and {sup 57}Fe Moessbauer spectroscopy. The complete formation of bcc Fe{sub 50}Co{sub 50} solid solution is observed after 100 h milling. As the milling time increases from 0 to 200 h, the lattice parameter decreases from 0.28655 nm for pure Fe to 0.28523 nm, the grain size decreases from 150 to 14 nm, while the meal level of strain increases from 0.0069% to 1.36%. The powder particle morphology at different stages of formation was observed by SEM. The parameters derived from the Moessbauer spectra confirm the beginning of the formation of Fe{sub 50}Co{sub 50} phase at 43 h of milling. After 200 h of milling the average hyperfine magnetic field of 35 T suggests that a disordered bcc Fe-Co solid solution is formed. - Highlights: > Nanostructured Fe{sub 50}Co{sub 50} powders were successfully prepared by mechanical alloying process. > Final average grain size value achieved after 200 h of milling was 14 nm. > For the longest milling time the majority of particle grains observed by SEM exhibits a round shape with small diameter.

  15. The hyperfine structure in the rotational spectra of D2(17)O and HD(17)O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen.

    Science.gov (United States)

    Puzzarini, Cristina; Cazzoli, Gabriele; Harding, Michael E; Vázquez, Juana; Gauss, Jürgen

    2015-03-28

    Guided by theoretical predictions, the hyperfine structures of the rotational spectra of mono- and bideuterated-water containing (17)O have been experimentally investigated. To reach sub-Doppler resolution, required to resolve the hyperfine structure due to deuterium quadrupole coupling as well as to spin-rotation (SR) and dipolar spin-spin couplings, the Lamb-dip technique has been employed. The experimental investigation and in particular, the spectral analysis have been supported by high-level quantum-chemical computations employing coupled-cluster techniques and, for the first time, a complete experimental determination of the hyperfine parameters involved was possible. The experimentally determined (17)O spin-rotation constants of D2 (17)O and HD(17)O were used to derive the paramagnetic part of the corresponding nuclear magnetic shielding constants. Together with the computed diamagnetic contributions as well as the vibrational and temperature corrections, the latter constants have been employed to confirm the oxygen nuclear magnetic shielding scale, recently established on the basis of spin-rotation data for H2 (17)O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)].

  16. Calculation of vibrational branching ratios and hyperfine structure of 24Mg19F and its suitability for laser cooling and magneto-optical trapping

    Science.gov (United States)

    Xu, Liang; Yin, Yanning; Wei, Bin; Xia, Yong; Yin, Jianping

    2016-01-01

    More recently, laser cooling of the diatomic radical magnesium monofluoride (24Mg19F ) is being experimentally preformed [Appl. Phys. Express 8, 092701 (2015), 10.7567/APEX.8.092701 and Opt. Express 22, 28645 (2014), 10.1364/OE.22.028645] and was also studied theoretically [Phys. Rev. A 91, 042511 (2015), 10.1103/PhysRevA.91.042511]. However, some important problems still remain unsolved, so, in our paper, we perform further theoretical study for the feasibility of laser cooling and trapping the 24Mg19F molecule. At first, the highly diagonal Franck-Condon factors of the main transitions are verified by the closed-form approximation, Morse approximation, and Rydberg-Klein-Rees inversion methods, respectively. Afterwards, we investigate the lower X 2Σ1/2 + hyperfine manifolds using a quantum effective Hamiltonian approach and obtain the zero-field hyperfine spectrum with an accuracy of less than 30 kHz ˜5 μ K compared with the experimental results, and then find out that one cooling beam and one or two repumping beams with their first-order sidebands are enough to implement an efficient laser slowing and cooling of 24Mg19F . Meanwhile, we also calculate the accurate hyperfine structure magnetic g factors of the rotational state (X 2Σ1/2 +,N =1 ) and briefly discuss the influence of the external fields on the hyperfine structure of 24Mg19F as well as its possibility of preparing three-dimensional magneto-optical trapping. Finally we give an explanation for the difference between the Stark and Zeeman effects from the perspective of parity and time reversal symmetry. Our study shows that, besides appropriate excitation wavelengths, the short lifetime for the first excited state A 2Π1 /2 , and lighter mass, the 24Mg19F radical could be a good candidate molecule amenable to laser cooling and magneto-optical trapping.

  17. Hyperfine structure investigations of Pr-I lines in the region 4200-4450 A

    Energy Technology Data Exchange (ETDEWEB)

    Siddiqui, Imran; Khan, Shamim; Tanweer Iqbal, Syed; Windholz, Laurentius [Institute of Experimental Physics, Graz University of Technology, Petersgasse 16, A 8010 Graz (Austria)

    2012-07-01

    Praseodymium I spectral lines were investigated using laser induced fluorescence spectroscopy in a hollow cathode discharge lamp. The investigations led to the discovery of new Pr I energy levels of even and odd parity. A high resolution Fourier transform (FT) spectrum was used to extract promising excitation wavelengths. In the FT spectrum the investigated line 4375.53 A shows up as a narrow peak hfs with a weak SNR. Nevertheless, the line was excited and fluorescence signals were observed on 6 lines (4163 A, 4816 A, 5091 A, 5164 A, 5209 A, 5233 A). The hfs of the line was recorded by scanning the laser frequency and was fitted to obtain angular momentum J and hf constant A of the combining levels. We got J{sub up}=5/2, A{sub up}=1028.30 MHz, J{sub lo}=7/2 and A{sub lo}=861.46 MHz (the subscripts refer to upper and lower level). Assuming an unknown upper level, a known lower level was searched among the known levels having sufficient values of J and A. The level 7617.440 cm{sup -1}, even parity, J{sub lo}=7/2 and A{sub lo}=868 MHz fulfils these requirements. Using the center of gravity wave number of the line 4375.53 A and the energy of the lower level, the unknown upper level was calculated to have 30465.424 cm{sup -1}, odd parity, J{sub up}=5/2 and A{sub up}=1033(6) MHz.

  18. Hyperfine electric parameters calculation in Si samples implanted with {sup 57}Mn→{sup 57}Fe

    Energy Technology Data Exchange (ETDEWEB)

    Abreu, Y., E-mail: yabreu@ceaden.edu.cu [Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear (CEADEN), Calle 30 No. 502 e/5ta y 7ma Ave., 11300 Miramar, Playa, La Habana (Cuba); Cruz, C.M.; Piñera, I.; Leyva, A.; Cabal, A.E. [Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear (CEADEN), Calle 30 No. 502 e/5ta y 7ma Ave., 11300 Miramar, Playa, La Habana (Cuba); Van Espen, P. [Departement Chemie, Universiteit Antwerpen, Middelheimcampus, G.V.130, Groenenborgerlaan 171, 2020 Antwerpen (Belgium); Van Remortel, N. [Departement Fysica, Universiteit Antwerpen, Middelheimcampus, G.U.236, Groenenborgerlaan 171, 2020 Antwerpen (Belgium)

    2014-07-15

    Nowadays the electronic structure calculations allow the study of complex systems determining the hyperfine parameters measured at a probe atom, including the presence of crystalline defects. The hyperfine electric parameters have been measured by Mössbauer spectroscopy in silicon materials implanted with {sup 57}Mn→{sup 57}Fe ions, observing four main contributions to the spectra. Nevertheless, some ambiguities still remain in the {sup 57}Fe Mössbauer spectra interpretation in this case, regarding the damage configurations and its evolution with annealing. In the present work several implantation environments are evaluated and the {sup 57}Fe hyperfine parameters are calculated. The observed correlation among the studied local environments and the experimental observations is presented, and a tentative microscopic description of the behavior and thermal evolution of the characteristic defects local environments of the probe atoms concerning the location of vacancies and interstitial Si in the neighborhood of {sup 57}Fe ions in substitutional and interstitial sites is proposed.

  19. Shape of gold and platinum exotic isotopes by laser spectroscopy; Formes des noyaux exotiques d`or et de platine par spectroscopie laser

    Energy Technology Data Exchange (ETDEWEB)

    Le Blanc, F.; Obert, J.; Oms, J.; Putaux, J.C.; Roussiere, B.; Sauvage, J. [Inst. de Physique Nucleaire, Paris-11 Univ., 91 - Orsay (France); Pinard, J.; Cabaret, L.; Duong, H.T. [LAM Orsay (France); Hubert, G.; Krieg, M.; Sebastian, V. [Inst. fuer Physik, Mainz Univ. (Germany); Crawford, J.; Lee, J.K.P. [Foster Radiation Lab., McGill Univ., Montreal, PQ (Canada); Genevey, J.; Ibrahim, F. [Inst. des Sciences Nucleaires, Grenoble-1 Univ., 38 (France); ISOLDE Collaboration

    1997-12-31

    Resonance Ionisation Spectroscopy (RIS) was performed on desorbed {sup 184}Au{sup g,m} as well as on platinum isotopes and isomers from A = 189 to A 178. The complete hyperfine structure of both isomer and ground state was obtained for {sup 184}Au. In the platinum isotopes, 14 hyperfine structures were measured. (authors) 3 refs.

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

    Energy Technology Data Exchange (ETDEWEB)

    Sowmya, K.; Nagendra, K. N.; Sampoorna, M. [Indian Institute of Astrophysics, Koramangala, Bengaluru (India); Stenflo, J. O., E-mail: ksowmya@iiap.res.in, E-mail: knn@iiap.res.in, E-mail: sampoorna@iiap.res.in, E-mail: stenflo@astro.phys.ethz.ch [Institute of Astronomy, ETH Zurich, CH-8093 Zurich (Switzerland)

    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 scattering 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.

  1. Decay-Assisted Laser Spectroscopy of Neutron-Deficient Francium

    CERN Document Server

    Lynch, K M; Bissell, M L; Budincevic, I; Cocolios, T E; De Groote, R P; De Schepper, S; Fedosseev, V N; Flanagan, K T; Franchoo, S; Garcia Ruiz, R F; Heylen, H; Marsh, B A; Neyens, G; Procter, T J; Rossel, R E; Rothe, S; Strashnov, I; Stroke, H H; Wendt, K D A

    2014-01-01

    This paper reports on the hyperfine-structure and radioactive-decay studies of the neutron-deficient francium isotopes $^{202-206}$Fr performed with the Collinear Resonance Ionization Spectroscopy (CRIS) experiment at the ISOLDE facility, CERN. The high resolution innate to collinear laser spectroscopy is combined with the high efficiency of ion detection to provide a highly-sensitive technique to probe the hyperfine structure of exotic isotopes. The technique of decay-assisted laser spectroscopy is presented, whereby the isomeric ion beam is deflected to a decay spectroscopy station for alpha-decay tagging of the hyperfine components. Here, we present the first hyperfine-structure measurements of the neutron-deficient francium isotopes $^{202-206}$Fr, in addition to the identification of the low-lying states of $^{202,204}$Fr performed at the CRIS experiment.

  2. Decay-Assisted Laser Spectroscopy of Neutron-Deficient Francium

    Directory of Open Access Journals (Sweden)

    K. M. Lynch

    2014-03-01

    Full Text Available This paper reports on the hyperfine-structure and radioactive-decay studies of the neutron-deficient francium isotopes ^{202–206}Fr performed with the Collinear Resonance Ionization Spectroscopy (CRIS experiment at the ISOLDE facility, CERN. The high resolution innate to collinear laser spectroscopy is combined with the high efficiency of ion detection to provide a highly sensitive technique to probe the hyperfine structure of exotic isotopes. The technique of decay-assisted laser spectroscopy is presented, whereby the isomeric ion beam is deflected to a decay-spectroscopy station for alpha-decay tagging of the hyperfine components. Here, we present the first hyperfine-structure measurements of the neutron-deficient francium isotopes ^{202–206}Fr, in addition to the identification of the low-lying states of ^{202,204}Fr performed at the CRIS experiment.

  3. Decay-Assisted Laser Spectroscopy of Neutron-Deficient Francium

    Science.gov (United States)

    Lynch, K. M.; Billowes, J.; Bissell, M. L.; Budinčević, I.; Cocolios, T. E.; De Groote, R. P.; De Schepper, S.; Fedosseev, V. N.; Flanagan, K. T.; Franchoo, S.; Garcia Ruiz, R. F.; Heylen, H.; Marsh, B. A.; Neyens, G.; Procter, T. J.; Rossel, R. E.; Rothe, S.; Strashnov, I.; Stroke, H. H.; Wendt, K. D. A.

    2014-01-01

    This paper reports on the hyperfine-structure and radioactive-decay studies of the neutron-deficient francium isotopes Fr202-206 performed with the Collinear Resonance Ionization Spectroscopy (CRIS) experiment at the ISOLDE facility, CERN. The high resolution innate to collinear laser spectroscopy is combined with the high efficiency of ion detection to provide a highly sensitive technique to probe the hyperfine structure of exotic isotopes. The technique of decay-assisted laser spectroscopy is presented, whereby the isomeric ion beam is deflected to a decay-spectroscopy station for alpha-decay tagging of the hyperfine components. Here, we present the first hyperfine-structure measurements of the neutron-deficient francium isotopes Fr202-206, in addition to the identification of the low-lying states of Fr202,204 performed at the CRIS experiment.

  4. Investigation of hyperfine interactions in RMO{sub 3} (R = La, Nd; M = Cr, Fe) antiferromagnetic perovskite oxides using PAC spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Carbonari, A. W., E-mail: carbonar@ipen.br; Cavalcante, F. H. M.; Junqueira, A. C.; Leite, D. M. T.; Saxena, R. N.; Mestnik-Filho, J. [Instituto de Pesquisas Energeticas e Nucleares, IPEN-CNEN/SP (Brazil)

    2007-07-15

    The local magnetic interaction at the transition metal sites in RMO{sub 3} (R = La, Nd; M = Cr, Fe) compounds has been investigated by perturbed angular correlation (PAC) technique using {sup 181}Hf{yields}{sup 181}Ta probe nuclei. The present measurements cover a temperature range from 10 K to 1000 K. Above the respective Neel temperature, each compound shows a unique quadrupolar frequency that decreases linearly with temperature. These interactions were assigned to the radioactive probe substituting Cr or Fe sites. Below T{sub N}, a combined electric plus magnetic hyperfine interaction was observed. The magnetic interaction revealed that the super transferred hyperfine fields on {sup 181}Ta at the Cr sites in (La,Nd)CrO{sub 3} extrapolated to 0 K, are much smaller than the corresponding values at Fe sites in (La,Nd)FeO{sub 3}. This difference was attributed to different distribution of d electrons in Cr{sup 3+} (3d{sup 3}) and Fe{sup 3+} (3d{sup 5}) ions in each compound. As the fields for Nd compounds are smaller than those for La compounds, the role of rare-earth ions in the magnetism of these oxides is also discussed.

  5. 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

    Energy Technology Data Exchange (ETDEWEB)

    Cazzoli, Gabriele; Lattanzi, Valerio; Puzzarini, Cristina [Dipartimento di Chimica “Giacomo Ciamician”, Università di Bologna, Via Selmi 2, I-40126 Bologna (Italy); Alonso, José Luis [Grupo de Espectroscopía Molecular (GEM), Unidad Asociada CSIC, Edificio Quifima, Laboratorios de Espectroscopia y Bioespectroscopia, Parque Científico UVa, Universidad de Valladolid, E-47005 Valladolid (Spain); Gauss, Jürgen, E-mail: cristina.puzzarini@unibo.it [Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz (Germany)

    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 hf splittings in astronomical spectra has been discussed.

  6. Decoupling of hyperfine structure of Cs $D_1$ line in strong magnetic field studied by selective reflection from a nanocell

    CERN Document Server

    Sargsyan, Armen; Hakhumyan, Grant; Tonoyan, Ara; Papoyan, Aram; Leroy, Claude; Sarkisyan, David

    2016-01-01

    Decoupling of total electronic and nuclear spin moments of Cs atoms in external magnetic field for the case of atomic $D_1$ line, leading to onset of the hyperfine Paschen-Back regime has been studied theoretically and experimentally. Selective reflection of laser radiation from an interface of dielectric window and atomic vapor confined in a nanocell with 300 nm gap thickness was implemented for the experimental studies. The real time derivative of selective reflection signal with a frequency position coinciding with atomic transitions was used in measurements, providing $\\sim$ 40 MHz spectral resolution and linearity of signal response in respect to transition probability. Behavior of 28 individual Zeeman transitions in a wide range of longitudinal magnetic field (0 - 6 kG) has been tracked under excitation of Cs vapor by a low-intensity $\\sigma^+$- polarized cw laser radiation. For $B\\ge 6~$kG, only 8 transitions with nearly equal probabilities and the same frequency slope remained in the spectrum, which i...

  7. Decay-assisted collinear resonance ionization spectroscopy: Application to neutron-deficient francium

    OpenAIRE

    K. M. Lynch; Billowes, J.; M. L. Bissell; Budinčević, I.; T. E. Cocolios; R. P. De Groote; de Schepper, S.; V. N. Fedosseev; K. T. Flanagan; Franchoo, S.; R. F. Garcia Ruiz; Heylen, H.; B. A. Marsh; Neyens, G.; T. J. Procter

    2014-01-01

    This paper reports on the hyperfine-structure and radioactive-decay studies of the neutron-deficient francium isotopes $^{202-206}$Fr performed with the Collinear Resonance Ionization Spectroscopy (CRIS) experiment at the ISOLDE facility, CERN. The high resolution innate to collinear laser spectroscopy is combined with the high efficiency of ion detection to provide a highly-sensitive technique to probe the hyperfine structure of exotic isotopes. The technique of decay-assisted laser spectros...

  8. Equation of state and hyperfine parameters of high-spin bridgmanite in the Earth’s lower mantle by synchrotron X-ray diffraction and Mössbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Mao, Zhu; Wang, Fan; Lin, Jung-Fu; Fu, Suyu; Yang, Jing; Wu, Xiang; Okuchi, Takuo; Tomioka, Naotaka; Prakapenka, Vitali B.; Xiao, Yuming; Chow, Paul

    2017-02-01

    In this study, we performed synchrotron X-ray diffraction (XRD) and Mössbauer spectroscopy (SMS) measurements on two single-crystal bridgmanite samples [ Embedded Image and Embedded Image ] to investigate the combined effect of Fe and Al on the hyperfine parameters, lattice parameters, and equation of state (EoS) of bridgmanite up to 130 GPa. Our SMS results show that Fe2+ and Fe3+ in Bm6 and Al-Bm11 are predominantly located in the large pseudo-dodecahedral sites (A-site) at lower-mantle pressures. The observed drastic increase in the hyperfine quadrupole splitting (QS) between 13 and 32 GPa can be associated with an enhanced local distortion of the A-site Fe2+ in Bm6. In contrast to Bm6, the enhanced lattice distortion and the presence of extremely high QS values of Fe2+ are not observed in Al-Bm11 at high pressures. Our results here support the notion that the occurrence of the extremely high QS component of approximately 4 mm/s in bridgmanite is due to the lattice distortion in the high-spin (HS) A-site Fe2+, instead of the occurrence of the intermediate-spin state. Both A-site Fe2+ and Fe3+ in Bm6 and Al-Bm11 remain in the HS state at lower-mantle pressures. Together with XRD results, we present the first experimental evidence that the enhanced lattice distortion of A-site Fe2+ does not cause any detectable variation in the EoS parameters, but is associated with anomalous variations in the bond length, tilting angle, and shear strain in the octahedra of Bm6. Analysis of the obtained EoS parameters of bridgmanite at lower-mantle pressures indicates that the substitution of Fe in bridgmanite will cause an enhanced density and a reduced bulk sound velocity (VΦ), whereas the Al and Fe substitution has a reduced effect on density and a negligible effect on VΦ. These experimental results provide new insight into the correlation between lattice, hyperfine, and EoS parameters of bridgmanite in the Earth’s lower mantle.

  9. Zeeman structure of red lines of lanthanum observed by laser spectroscopy methods

    Science.gov (United States)

    Sobolewski, Ł. M.; Windholz, L.; Kwela, J.

    2017-11-01

    Laser Induced Fluorescence (LIF) Spectroscopy and Optogalvanic (OG) Spectroscopy were used for the investigation of the Zeeman hyperfine (hf) structures of 27 spectral lines of La I in the wavelength range between 633.86 and 667.54 nm. As a source of free La atoms a hollow cathode discharge lamp was used. Spectra were recorded in the presence of a relatively weak magnetic field (about 800G) produced by a permanent magnet, for two linear polarization directions of the exciting laser beam. As a result of the measurements, we determined for the first time the Landé gJ- factors of 18 levels of La I. The Landé gJ- factors of 12 other levels were re-investigated and determined with higher accuracy.

  10. The hyperfine structure of the lowest doublet states of the LiO2 isomers: a density-functional-theory assessment

    Science.gov (United States)

    Oliveira, João P. C.; Rivelino, Roberto

    2010-05-01

    Density-functional-theory (DFT) calculations of the hyperfine coupling constants (HFCCs) are systematically reported for the lithium superoxide (LiO2) structural isomers in the doublet ground states, \\tilde X 2A2 and 2Π. Also, structure, harmonic frequencies, rotational constants and dipole moments have been computed at different levels of theory. Our results calculated for the 2A2 state are compared with the available data of matrix-isolated LiO2. Geometric parameters and vibrational modes compare well with available experimental data. However, the present density-functional results show a strong dependence of the isotropic HFCCs on the level of approximation as well as the molecular geometry. Our results confirm that the anisotropic contributions are less sensitive to the exchange-correlation potentials and basis sets. We have obtained the best estimate of the isotropic HFCC (in comparison with the experimental trends) by using the hybrid scheme that combines the Perdew-Wang's 1991 correlation functional with the adiabatic connection. This study allows us to gauge DFT methods for future applications in the alkali superoxide series, as well as open-shell metal centres interacting with dioxygen in biological systems.

  11. The hyperfine structure of the lowest doublet states of the LiO{sub 2} isomers: a density-functional-theory assessment

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Joao P C; Rivelino, Roberto, E-mail: rivelino@ufba.b [Instituto de FIsica, Universidade Federal da Bahia, 40210-340 Salvador, Bahia (Brazil)

    2010-05-14

    Density-functional-theory (DFT) calculations of the hyperfine coupling constants (HFCCs) are systematically reported for the lithium superoxide (LiO{sub 2}) structural isomers in the doublet ground states, (tilde X){sup 2}A{sub 2} and {sup 2{Pi}}. Also, structure, harmonic frequencies, rotational constants and dipole moments have been computed at different levels of theory. Our results calculated for the {sup 2}A{sub 2} state are compared with the available data of matrix-isolated LiO{sub 2}. Geometric parameters and vibrational modes compare well with available experimental data. However, the present density-functional results show a strong dependence of the isotropic HFCCs on the level of approximation as well as the molecular geometry. Our results confirm that the anisotropic contributions are less sensitive to the exchange-correlation potentials and basis sets. We have obtained the best estimate of the isotropic HFCC (in comparison with the experimental trends) by using the hybrid scheme that combines the Perdew-Wang's 1991 correlation functional with the adiabatic connection. This study allows us to gauge DFT methods for future applications in the alkali superoxide series, as well as open-shell metal centres interacting with dioxygen in biological systems.

  12. IMPROVED V II log(gf) VALUES, HYPERFINE STRUCTURE CONSTANTS, AND ABUNDANCE DETERMINATIONS IN THE PHOTOSPHERES OF THE SUN AND METAL-POOR STAR HD 84937

    Energy Technology Data Exchange (ETDEWEB)

    Wood, M. P.; Lawler, J. E.; Den Hartog, E. A. [Department of Physics, University of Wisconsin, Madison, WI 53706 (United States); Sneden, C. [Department of Astronomy and McDonald Observatory, University of Texas, Austin, TX 78712 (United States); Cowan, J. J., E-mail: mpwood@wisc.edu, E-mail: jelawler@wisc.edu, E-mail: eadenhar@wisc.edu, E-mail: chris@verdi.as.utexas.edu, E-mail: cowan@nhn.ou.edu [Homer L. Dodge Department of Physics and Astronomy, University of Oklahoma, Norman, OK 73019 (United States)

    2014-10-01

    New experimental absolute atomic transition probabilities are reported for 203 lines of V II. Branching fractions are measured from spectra recorded using a Fourier transform spectrometer and an echelle spectrometer. The branching fractions are normalized with radiative lifetime measurements to determine the new transition probabilities. Generally good agreement is found between this work and previously reported V II transition probabilities. Two spectrometers, independent radiometric calibration methods, and independent data analysis routines enable a reduction in systematic uncertainties, in particular those due to optical depth errors. In addition, new hyperfine structure constants are measured for selected levels by least squares fitting line profiles in the FTS spectra. The new V II data are applied to high resolution visible and UV spectra of the Sun and metal-poor star HD 84937 to determine new, more accurate V abundances. Lines covering a range of wavelength and excitation potential are used to search for non-LTE effects. Very good agreement is found between our new solar photospheric V abundance, log ε(V) = 3.95 from 15 V II lines, and the solar-system meteoritic value. In HD 84937, we derive [V/H] = –2.08 from 68 lines, leading to a value of [V/Fe] = 0.24.

  13. Mössbauer studies of hyperfine fields in disordered Fe CrAl

    Indian Academy of Sciences (India)

    The paramagnetic part of the hyperfine field is explained in terms of the clustering of Cr atoms. Keywords. Mössbauer spectroscopy; disordered alloy; magnetic hyperfine fields. PACS Nos 75.50.Bb; 61.18.Fs. 1. Introduction. Heusler alloys are ternary alloys of stoichiometric composition bearing the general for- mula X2YZ.

  14. Investigation of hyperfine interactions in DNA and antibody of different lineages of mice infected by T. cruzi by perturbed gamma-gamma angular correlation spectroscopy; Investigacao de interacoes hiperfinas em DNA e anticorpos de diferentes linhagens de camundongos frente a infeccao por T. cruzi pela epectroscopia de correlacao angular gama-gama perturbada

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Andreia dos Santos

    2012-07-01

    In the present work perturbed angular correlation (PAC) spectroscopy was used to measured electric quadrupole interactions in DNA biomolecules of different mice lineages (A/J, C57BL/6, B6AF1, BXA1 e BXA2), samples of different isotypes of immunoglobulin G (IgG1, IgG2a e IgG2b) and active portions of complete and fragmented immunoglobulin responsible by the immune response. Electric quadrupole interactions were also measured in DNA nitrogenous bases (adenine, cytosine, guanine, thymine). PAC measurements were performed using {sup 111}In {yields} {sup 111C}d; {sup 111mC}d {yields} {sup 111}Cd; {sup 111}Ag {yields} {sup 111}Cd; e {sup 181}Hf {yields} {sup 181}Ta as probe nuclei, and carried out at room temperature and liquid nitrogen temperature, in order to investigate dynamic and static hyperfine interactions, respectively. The biomolecule samples were directly marked with the radioactive parent nuclei, whose atom link to a certain site in the biomolecules. The biological materials as well as the probe nuclei were chosen to investigate the possibility to use PAC spectroscopy to measure hyperfine parameters at nuclei from metallic elements bound to biomolecules (including the use of different probe nuclei produced in the decay of parent nuclei of four different metals) and also to study the behavior of different biomolecules by means of the measured hyperfine parameters. Results show differences in the hyperfine interactions of probe nuclei bound to the studied biomolecules. Such differences were observed by variations in the hyperfine parameters, which depend on the type of biomolecule and the results also show that the probe nuclei atom bound to the molecule in some cases and in others do not. (author)

  15. The hyperfine structure in the rotational spectra of D{sub 2}{sup 17}O and HD{sup 17}O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen

    Energy Technology Data Exchange (ETDEWEB)

    Puzzarini, Cristina, E-mail: cristina.puzzarini@unibo.it; Cazzoli, Gabriele [Dipartimento di Chimica “Giacomo Ciamician,” Università degli Studi di Bologna, Via Selmi 2, I-40126 Bologna (Italy); Harding, Michael E. [Institut für Nanotechnologie, Karlsruher Institut für Technologie (KIT), Campus Nord, Postfach 3640, D-76021 Karlsruhe (Germany); Center for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712 (United States); Vázquez, Juana [Center for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712 (United States); Gauss, Jürgen, E-mail: gauss@uni-mainz.de [Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz (Germany)

    2015-03-28

    Guided by theoretical predictions, the hyperfine structures of the rotational spectra of mono- and bideuterated-water containing {sup 17}O have been experimentally investigated. To reach sub-Doppler resolution, required to resolve the hyperfine structure due to deuterium quadrupole coupling as well as to spin-rotation (SR) and dipolar spin-spin couplings, the Lamb-dip technique has been employed. The experimental investigation and in particular, the spectral analysis have been supported by high-level quantum-chemical computations employing coupled-cluster techniques and, for the first time, a complete experimental determination of the hyperfine parameters involved was possible. The experimentally determined {sup 17}O spin-rotation constants of D{sub 2}{sup 17}O and HD{sup 17}O were used to derive the paramagnetic part of the corresponding nuclear magnetic shielding constants. Together with the computed diamagnetic contributions as well as the vibrational and temperature corrections, the latter constants have been employed to confirm the oxygen nuclear magnetic shielding scale, recently established on the basis of spin-rotation data for H{sub 2}{sup 17}O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)].

  16. Structures of Biomolecules by NMR Spectroscopy

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 20; Issue 11. Structures of Biomolecules by NMR Spectroscopy. Hanudatta S Atreya. General Article Volume 20 Issue 11 November 2015 pp 1033-1039. Fulltext. Click here to view fulltext PDF. Permanent link:

  17. Resolution of hyperfine transitions in metastable 83Kr using Electromagnetically Induced Transparency

    CERN Document Server

    Kale, Y B; Tiwari, V B; Singh, S; Rawat, H S

    2015-01-01

    Narrow linewidth signals of Electromagnetically Induced Transparency (EIT) in the metastable 83Kr have been observed for the first time. Various hyperfine transitions in 4p55s[3/2]2 to 4p55p[5/2]3 manifolds of 83Kr have been identified through the experimentally observed EIT signals. Some unresolved or poorly resolved hyperfine transitions in saturated absorption spectroscopy (SAS) are clearly resolved in the present work. Using the spectral separation of these EIT identified hyperfine transitions, the magnetic hyperfine constant (A) and the electric quadrupole hyperfine constant (B) are determined with improved accuracy for 4p55s[3/2]2 and 4p55p[5/2]3 manifolds.

  18. Electronic structure of interstitial hydrogen in lutetium oxide from DFT+U calculations and comparison study with μ SR spectroscopy

    Science.gov (United States)

    da Silva, E. Lora; Marinopoulos, A. G.; Vieira, R. B. L.; Vilão, R. C.; Alberto, H. V.; Gil, J. M.; Lichti, R. L.; Mengyan, P. W.; Baker, B. B.

    2016-07-01

    The electronic structure of hydrogen impurity in Lu2O3 was studied by first-principles calculations and muonium spectroscopy. The computational scheme was based on two methods which are well suited to treat defect calculations in f -electron systems: first, a semilocal functional of conventional density-functional theory (DFT) and secondly a DFT+U approach which accounts for the on-site correlation of the 4 f electrons via an effective Hubbard-type interaction. Three different types of stable configurations were found for hydrogen depending upon its charge state. In its negatively charged and neutral states, hydrogen favors interstitial configurations residing either at the unoccupied sites of the oxygen sublattice or at the empty cube centers surrounded by the lanthanide ions. In contrast, the positively charged state stabilized only as a bond configuration, where hydrogen binds to oxygen ions. Overall, the results between the two methods agree in the ordering of the formation energies of the different impurity configurations, though within DFT+U the charge-transition (electrical) levels are found at Fermi-level positions with higher energies. Both methods predict that hydrogen is an amphoteric defect in Lu2O3 if the lowest-energy configurations are used to obtain the charge-transition, thermodynamic levels. The calculations of hyperfine constants for the neutral interstitial configurations show a predominantly isotropic hyperfine interaction with two distinct values of 926 MHz and 1061 MHz for the Fermi-contact term originating from the two corresponding interstitial positions of hydrogen in the lattice. These high values are consistent with the muonium spectroscopy measurements which also reveal a strongly isotropic hyperfine signature for the neutral muonium fraction with a magnitude slightly larger (1130 MHz) from the ab initio results (after scaling with the magnetic moments of the respective nuclei).

  19. Atomic spectroscopy sympsoium, Gaithersburg, Maryland, September 23--26, 1975. [Program, abstracts, and author index

    Energy Technology Data Exchange (ETDEWEB)

    1975-01-01

    Abstracts of one hundred papers given at the conference are presented along with the conference program and an author index. Session topics include: highly ionized atoms; laser spectroscopy and hyperfine structure; complex spectra; laser spectroscopy, radiation theory; theory of highly ionized atoms and analysis of plasmas; plasma spectroscopy, line strengths; spectral analysis, instrumentation, reference wavelengths; beam foil spectroscopy, line strengths, energy levels; absorption spectroscopy, autoionization, and related theory; and spectral analysis, instrumentation, and VUV physics. (GHT)

  20. Measurement of extreme hyperfine fields in two-coordinate high-spin Fe2+ complexes by Mössbauer spectroscopy: essentially free-ion magnetism in the solid state.

    Science.gov (United States)

    Bryan, Aimee M; Lin, Chun-Yi; Sorai, Michio; Miyazaki, Yuji; Hoyt, Helen M; Hablutzel, Annelise; LaPointe, Anne; Reiff, William M; Power, Philip P; Schulz, Charles E

    2014-11-17

    Mössbauer studies of three two-coordinate linear high-spin Fe(2+) compounds, namely, Fe{N(SiMe3)(Dipp)}2 (1) (Dipp = C6H3-2,6-(i)Pr2), Fe(OAr')2 (2) [Ar' = C6H3-2,6-(C6H3-2,6-(i)Pr2)2], and Fe{C(SiMe3)3}2 (3), are presented. The complexes were characterized by zero- and applied-field Mössbauer spectroscopy (1-3), as well as zero- and applied-field heat-capacity measurements (3). As 1-3 are rigorously linear, the distortion(s) that might normally be expected in view of the Jahn-Teller theorem need not necessarily apply. We find that the resulting very large unquenched orbital angular momentum leads to what we believe to be the largest observed internal magnetic field to date in a high-spin iron(II) compound, specifically +162 T in 1. The latter field is strongly polarized along the directions of the external field for both longitudinal and transverse field applications. For the longitudinal case, the applied field increases the overall hyperfine splitting consistent with a dominant orbital contribution to the effective internal field. By contrast, 2 has an internal field that is not as strongly polarized along a longitudinally applied field and is smaller in magnitude at ca. 116 T. Complex 3 behaves similarly to complex 1. They are sufficiently self-dilute (e.g., Fe···Fe distances of ca. 9-10 Å) to exhibit varying degrees of slow paramagnetic relaxation in zero field for the neat solid form. In the absence of EPR signals for 1-3, we show that heat-capacity measurements for one of the complexes (3) establish a geff value near 12, in agreement with the principal component of the ligand electric field gradient being coincident with the z axis.

  1. Study of the evolution of the hyperfine parameters in nanostructured Fe-Mn-Cu system

    Energy Technology Data Exchange (ETDEWEB)

    Mizrahi, M., E-mail: mizrahi@fisica.unlp.edu.ar; Cabrera, A. F.; Desimoni, J. [Facultad de Ciencias Exactas UNLP, Departamento de Fisica (Argentina)

    2007-09-15

    Hyperfine parameters evolution with the Cu content obtained by Moessbauer spectroscopy from mechanical milled (Fe{sub 79}Mn{sub 21}){sub 1-x}Cu{sub x} (x = 0.00 to 0.30) are presented. Results indicate that the Cu addition favors the formation of a FCC phase with two different magnetic states at room temperature. The trend of the hyperfine parameters with Cu composition suggests the incorporation of the Cu atoms at the regular FCC lattice sites.

  2. Photoelectron spectroscopy bulk and surface electronic structures

    CERN Document Server

    Suga, Shigemasa

    2014-01-01

    Photoelectron spectroscopy is now becoming more and more required to investigate electronic structures of various solid materials in the bulk, on surfaces as well as at buried interfaces. The energy resolution was much improved in the last decade down to 1 meV in the low photon energy region. Now this technique is available from a few eV up to 10 keV by use of lasers, electron cyclotron resonance lamps in addition to synchrotron radiation and X-ray tubes. High resolution angle resolved photoelectron spectroscopy (ARPES) is now widely applied to band mapping of materials. It attracts a wide attention from both fundamental science and material engineering. Studies of the dynamics of excited states are feasible by time of flight spectroscopy with fully utilizing the pulse structures of synchrotron radiation as well as lasers including the free electron lasers (FEL). Spin resolved studies also made dramatic progress by using higher efficiency spin detectors and two dimensional spin detectors. Polarization depend...

  3. Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Hellman, Hal

    1968-01-01

    This booklet discusses spectroscopy, the study of absorption of radiation by matter, including X-ray, gamma-ray, microwave, mass spectroscopy, as well as others. Spectroscopy has produced more fundamental information to the study of the detailed structure of matter than any other tools.

  4. European Group for Atomic Spectroscopy. Summaries of contributions, eleventh annual conference, Paris-Orsay, July 10-13, 1979

    Energy Technology Data Exchange (ETDEWEB)

    1979-07-01

    Summaries are presented of talks given at the eleventh conference of the European group for atomic spectroscopy. Topics covered include: lifetimes; collisions; line shape; hyperfine structure; isotope shifts; saturation spectroscopy; Hanle effect; Rydberg levels; quantum beats; helium and helium-like atoms; metrology; and molecules. (GHT)

  5. First on-line results from the CRIS (Collinear Resonant Ionisation Spectroscopy) beam line at ISOLDE

    Energy Technology Data Exchange (ETDEWEB)

    Procter, T. J., E-mail: thomas.procter@postgrad.manchester.ac.uk; Flanagan, K. T. [University of Manchester (United Kingdom); Collaboration: CRIS Collaboration

    2013-04-15

    The CRIS (Collinear Resonant Ionisation Spectroscopy) experiment at the on-line isotope separator facility, ISOLDE, CERN, has been constructed for high-sensitivity laser spectroscopy measurements on radioactive isotopes. The technique determines the magnetic dipole and electric quadrupole moments, nuclear spin and changes in mean-square charge radii of exotic nuclei via measurement of their hyperfine structures and isotope shifts. In November 2011 the first on-line run was performed using the CRIS beam line, when the hyperfine structure of {sup 207}Fr was successfully measured. This paper will describe the technique and experimental setup of CRIS and present the results from the first on-line experiment.

  6. Investigations of the ground-state hyperfine atomic structure and beta decay measurement prospects of 21Na with improved laser trapping techniques

    Energy Technology Data Exchange (ETDEWEB)

    Rowe, Mary Anderson [Univ. of California, Berkeley, CA (United States)

    1999-05-01

    This thesis describes an experiment in which a neutral atom laser trap loaded with radioactive 21Na was improved and then used for measurements. The sodium isotope (half-life=22 sec) is produced on line at the 88 in. cyclotron at Lawrence Berkeley National Laboratory. The author developed an effective magnesium oxide target system which is crucial to deliver a substantive beam of 21Na to the experiment. Efficient manipulation of the 21Na beam with lasers allowed 30,000 atoms to be contained in a magneto-optical trap. Using the cold trapped atoms, the author measured to high precision the hyperfine splitting of the atomic ground state of 21Na. She measured the 3S1/2(F=1,m=0)-3S1/2(F=2,m=0) atomic level splitting of 21Na to be 1,906,471,870±200 Hz. Additionally, she achieved initial detection of beta decay from the trap and evaluated the prospects of precision beta decay correlation studies with trapped atoms.

  7. Investigation of hyperfine interactions in pure silicon and NTD silicon by means of perturbed angular {gamma}-{gamma} correlation spectroscopy; Investigacao de interacoes hiperfinas em silicio puro e silicio NTD pela tecnica de correlacao angular {gamma}-{gamma} perturbada

    Energy Technology Data Exchange (ETDEWEB)

    Cordeiro, Moacir Ribeiro

    2007-07-01

    III the present work, a microscopic investigation of hyperfine interactions in single crystal silicon samples was carried out by means of Perturbed Angular {gamma} -{gamma} correlation technique (PAC), which is based in hyperfine interactions. In order to achieve these measurements, it was used {sup 111} In {yields} {sup 111}Cd radioactive probe nuclei, which decay through the well known {gamma} cascade 171-245 keV with an intermediate level of 245 keV ( I 5{sup +}/2, Q = 0.83b, T{sub 1/2} = 84.5 ns). The samples were prepared using different probe nuclei insertion methods, making possible to increase our understanding on the impact generated by each of these techniques in PAC measurements. Ion implantation, diffusion and evaporation were carefully investigated giving emphasis on its characteristics and particularities. Then, it was made a study about the concentration of intrinsic defects as function of severe annealing processes. Finally, a comparative analysis was made for all these probe nuclei insertion methods. This work also accomplished PAC measurements in single crystal silicon doped with phosphorus by means of Neutron Transmutation Doping (NTD) method, carried out in a research nuclear reactor. The extremely high doping uniformity allied to the nonexistence of previous measurements in these materials emphasize the importance of the results obtained. These results are then compared with literature results for samples doped by conventional methods presenting the respective conclusions. (author)

  8. The hyperfine properties of iron-gallium alloys

    Energy Technology Data Exchange (ETDEWEB)

    Elzain, M., E-mail: elzain@squ.edu.om; Gismelseed, A.; Al-Rawas, A.; Yousif, A.; Widatallah, H.; Al-Azri, Maya [Sultan Qaboos University, Department of Physics (Oman); Al-Barwani, M. [NYU Abu Dhabi (United Arab Emirates)

    2016-12-15

    The hyperfine properties at Fe site in iron-gallium alloy are calculated using the full-potential linear-augmented-plane-waves method. We have calculated the Fermi contact field (B{sub hf}) and isomer shift (δ) at the Fe site versus the number of neighbouring Ga atoms. We found that B{sub hf} decrease whereas δ increases with increasing number of neighbouring G atom. In addition we have calculated the hyperfine properties of FeGa system with DO{sub 3} structure, where various distributions of 4 the Ga atoms in the conventional unit cell are considered (including the regular DO{sub 3} structure). We found that the DO{sub 3} structure has the lowest energy as compared to the other configurations. The two distinct A and D sites of the ordered DO{sub 3} conventional unit cell have two distinct values for B{sub hf} and δ. On changing the atomic arrangement of the Ga atoms within the conventional unit cell, the configuration of the A site is maintained whereas that of the D site becomes imperfect. The contact magnetic hyperfine fields of the D-like sites in the imperfect structures are lower than that of the DO{sub 3}D site.

  9. Electrical detection of hyperfine interactions in silicon

    Energy Technology Data Exchange (ETDEWEB)

    Hoehne, Felix

    2012-12-15

    The main focus of this work was the measurement of hyperfine interactions of defects in silicon using EDMR. We combined the high sensitivity of EDMR when compared to conventional ESR with the two most commonly used methods for the measurement of hyperfine interactions: ESEEM and ENDOR. We first demonstrated the electrical detection of ESEEM by measuring the hyperfine interactions of {sup 31}P donors in Si:P with {sup 29}Si nuclear spins. We then apply EDESEEM to P{sub b0} defects at the Si/SiO{sub 2} interface. In isotopically engineered, we observe an ESEEM modulation with a characteristic beating caused by {sup 29}Si nuclei at 4th and 5th nearest neighbor lattice sites. Then we combine pulsed ENDOR with the high sensitivity of EDMR (EDENDOR). First we demonstrate the measurement of {sup 31}P nuclear spin hyperfine transitions and the coherent manipulation and readout of the {sup 31}P nuclear spins under continuous illumination with above bandgap light. We further show that the EDENDOR method can be greatly improved by switching off the illumination during the microwave and rf pulses. This improves the signal-to-noise ratio by two orders of magnitude and removes the non-resonant background induced by the strong rf pulse allowing to measure ENDOR with a sensitivity <3000 nuclear spins. We apply EDENDOR to the {sup 31}P-P{sub b0} spin system and the {sup 31}P-SL1 spin system allowing us to compare the hyperfine interactions of bulk and interface-near donors. The pulsed illumination also makes spectroscopy of the {sup 31}P{sup +} nuclear spin possible, which due to its long coherence time of 18 ms compared to 280 {mu}s for the {sup 31}P{sub 0} nuclear spin, might be a candidate for a nuclear spin memory. In the last part, we devise a scheme for the hyperpolarization of {sup 31}P nuclei by combining pulsed optical excitation and pulsed ENDOR and demonstrate a {sup 31}P nuclear spin polarization of more than 50%. Crucial for these experiments was the development of a

  10. Optical Spectroscopy of Nano Materials and Structures

    Science.gov (United States)

    Guo, Wenhao

    broadening which is caused by the bandgap change. The experimental results confirm our speculation. When we make the nanowire straight again, the redshift disappears. It is believed that this piezoelectric effect is very important to the application of nanowires, and it would benefit the actual design and fabrication for the electronic devices for the next generation. Lastly, as for the OD case, the charge transfer mechanism occurring at the interface between graphene and ZnO QDs is investigated. We fabricate a hybrid structure by placing ZnO QDs on top of graphene. With UV light illumination on this device, it will generate electron-hole pairs inside QDs. Before they recombine, the holes will be separated and trapped into the surface states, and discharge the oxygen ions adsorbed on the surface of QDs. The unpaired electrons are then transferred to the graphene layer with a relative long lifetime. After the UV light is switched off, the oxygen molecules will re-adsorb to the QDs surface, capture electrons and recover the graphene's transport properties. Therefore, this hybrid device shows an ultrasensitive response to on-off of the UV laser, with a photoconductive gain as high as 10 7, which can be utilized for practical graphene-based UV sensors and detectors with very high responsivity. This gain can be further enhanced by another 2-3 orders by increasing source-drain voltage, shortening the sample's length, etc. It is believed that optical spectroscopy provides a convenient, efficient and useful method to study the nanomaterials and nanostructures. It is easy to set up, has no harm or degradation to the sample, and could go beyond the diffraction limit. With appropriate design and creative ideas, optical spectroscopy can be further explored, and will boost the development of nanoscience and technology. (Abstract shortened by UMI.).

  11. A study of platinum-supported catalysts through hyperfine interactions

    Science.gov (United States)

    Saitovitch, H.; Silva, P. R. J.; Rodriguez, A. M.; Weberszpil, J.; Passos, F. B.; Schmal, M.

    1994-12-01

    The effect of indium addition on alumina-supported platinum catalysts was investigated by measurements of hyperfine interactions. Via lime differential perturbed angular correlation spectroscopy (TDPAC) on111Cd, Pt/Al2O3 catalysts were studied in the flow of a heptane/H2 gas stream. The results indicate that some amount of indium sticks to platinum which is then dispersed on the support surface. The amount of In that is free from platinum is mobile under reaction conditions, being capable of diluting platinum particles and draining off coke precursors from the platinum surface.

  12. A study of platinum-supported catalysts through hyperfine interactions

    Energy Technology Data Exchange (ETDEWEB)

    Saitovitch, H. (Centro Brasileiro de Pesquisas Fisicas (CBPF/CNPq), Rio de Janeiro, RJ (Brazil)); Silva, P.R.J. (Centro Brasileiro de Pesquisas Fisicas (CBPF/CNPq), Rio de Janeiro, RJ (Brazil)); Rodriguez, A.M. (Centro Brasileiro de Pesquisas Fisicas (CBPF/CNPq), Rio de Janeiro, RJ (Brazil)); Weberszpil, J. (Centro Brasileiro de Pesquisas Fisicas (CBPF/CNPq), Rio de Janeiro, RJ (Brazil)); Passos, F.B. (Dept. Eng. Quimica, Univ. Fed. Fluminense, Niteroi, RJ (Brazil)); Schmal, M. (COPPE/EQ, Univ. Fed. Rio de Janeiro, RJ (Brazil))

    1994-05-01

    The effect of indium addition on alumina-supported platinum catalysts was investigated by measurements of hyperfine interactions. Via time differential perturbed angular correlation spectroscopy (TDPAC) on [sup 111]Cd, Pt/Al[sub 2]O[sub 3] catalysts were studied in the flow of a heptane/H[sub 2] gas stream. The results indicate that some amount of indium sticks to platinum which is then dispersed on the support surface. The amount of In that is free from platinum is mobile under reaction conditions, being capable of diluting platinum particles and draining off coke precursors from the platinum surface. (orig.)

  13. Magnetic structure of Sr{sub 2}Fe{sub 2}O{sub 5} brownmillerite by single-crystal Mössbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Waerenborgh, J.C. [UCQR, IST/ITN, Instituto Superior Técnico, Universidade Técnica de Lisboa, CFMC-UL, Estrada Nacional 10, 2686-953 Sacavém (Portugal); Tsipis, E.V. [UCQR, IST/ITN, Instituto Superior Técnico, Universidade Técnica de Lisboa, CFMC-UL, Estrada Nacional 10, 2686-953 Sacavém (Portugal); Department of Materials and Ceramic Engineering, CICECO, University of Aveiro, 3810-193 Aveiro (Portugal); Auckett, J.E.; Ling, C.D. [School of Chemistry, The University of Sydney, Sydney 2006 (Australia); Kharton, V.V., E-mail: kharton@ua.pt [Department of Materials and Ceramic Engineering, CICECO, University of Aveiro, 3810-193 Aveiro (Portugal); Institute of Solid State Physics RAS, Chernogolovka 142432, Moscow Region (Russian Federation)

    2013-09-15

    In order to determine orientation of the Fe{sup 3+} magnetic moments and electric field gradient (efg) axes in the brownmillerite-type strontium ferrite structure for both iron sublattices where the efg tensor is not axially symmetric, the Mössbauer spectra of powdered and oriented single-crystal Sr{sub 2}Fe{sub 2}O{sub 5} were analyzed by solving the complete Hamiltonian for hyperfine interactions in the excited and ground states of the {sup 57}Fe nuclei. The magnetic moments of both octahedrally and tetrahedrally coordinated iron cations lie on the ac-plane of the orthorhombic unit cell and are parallel to the shortest c-axis, whilst the main efg axes are parallel to the longest crystallographic axis, b. This orientation is similar to that in Ca{sub 2}Fe{sub 2}O{sub 5}, in spite of the structural differences of strontium and calcium ferrite brownmillerites at low temperatures. - Graphical abstract: Mössbauer spectra of powdered and oriented single-crystal Sr{sub 2}Fe{sub 2}O{sub 5}, analyzed by solving the complete Hamiltonian for hyperfine interactions in the excited and ground states of the {sup 57}Fe nuclei, show that the magnetic moments of both octahedrally and tetrahedrally coordinated iron cations are parallel to the shortest c-axis of the orthorhombic brownmillerite unit cell . Display Omitted - Highlights: • Single-crystal Mössbauer spectroscopy is used to study magnetic structure of Sr{sub 2}Fe{sub 2}O{sub 5}. • Complete Hamiltonian for hyperfine interactions in excited and ground states was solved. • Fe{sup 3+} magnetic moments are parallel to the shortest crystallographic axis c. • The orientation of nuclear electric field gradient is similar to that in Ca{sub 2}Fe{sub 2}O{sub 5}.

  14. Towards Measuring the Ground State Hyperfine Splitting of Antihydrogen -- A Progress Report

    CERN Document Server

    Sauerzopf, C.

    2016-06-20

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

  15. Towards measuring the ground state hyperfine splitting of antihydrogen – a progress report

    Energy Technology Data Exchange (ETDEWEB)

    Sauerzopf, C., E-mail: clemens.sauerzopf@oeaw.ac.at; Capon, A. A.; Diermaier, M. [Stefan Meyer Institute for subatomic physics, Austrian Academy of Sciences (Austria); Dupré, P. [Atomic Physics Laboratory, RIKEN (Japan); Higashi, Y. [University of Tokyo, Institute of Physics, Graduate School of Arts and Sciences (Japan); Kaga, C. [Hiroshima University, Graduate School of Advanced Sciences of Matter (Japan); Kolbinger, B. [Stefan Meyer Institute for subatomic physics, Austrian Academy of Sciences (Austria); Leali, M. [Università di Brescia, Dipartimento di Ingegneria dell’ Informazione (Italy); Lehner, S. [Stefan Meyer Institute for subatomic physics, Austrian Academy of Sciences (Austria); Rizzini, E. Lodi [Università di Brescia, Dipartimento di Ingegneria dell’ Informazione (Italy); Malbrunot, C. [Stefan Meyer Institute for subatomic physics, Austrian Academy of Sciences (Austria); Mascagna, V. [Università di Brescia, Dipartimento di Ingegneria dell’ Informazione (Italy); Massiczek, O. [Stefan Meyer Institute for subatomic physics, Austrian Academy of Sciences (Austria); Murtagh, D. J.; Nagata, Y.; Radics, B. [Atomic Physics Laboratory, RIKEN (Japan); Simon, M. C.; Suzuki, K. [Stefan Meyer Institute for subatomic physics, Austrian Academy of Sciences (Austria); Tajima, M. [University of Tokyo, Institute of Physics, Graduate School of Arts and Sciences (Japan); Ulmer, S. [Ulmer Initiative Research Unit, RIKEN (Japan); and others

    2016-12-15

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

  16. A Spin-Flip Cavity for Microwave Spectroscopy of Antihydrogen

    CERN Document Server

    Federmann, Silke; Widmann, Eberhard

    The present thesis is a contribution to the Asacusa (Atomic Spectroscopy And Collisions Using Slow Antiprotons) experiment. The aim of this experiment is to measure the ground-state hyperfine structure of antihydrogen. This is done using a Rabi-like spectrometer line consisting of an antihydrogen source, a microwave cavity, a sextupole magnet and a detector. The cavity induces spin-flip transitions in the ground-state hyperfine levels of antihydrogen whereas the sextupole magnet selects the antihydrogen atoms according to their spin state. Such a configuration allows the measurements of the hyperfine transition in antihydrogen with very high precision. A comparison with the corresponding transitions in hydrogen would thus provide a very sensitive test of the charge-parity-time (Cpt) symmetry. In the context of this thesis, the central piece of this spectrometer line, the spin flip cavity, was designed and implemented. The delicacy of this task was achieving the required field homogeneity: It needs to be bette...

  17. Laser spectroscopy measurements of neutron-rich tellurium isotopes by COMPLIS

    Energy Technology Data Exchange (ETDEWEB)

    Sifi, R., E-mail: sifi@ipno.in2p3.fr; Blanc, F. Le; Barre, N. [Institut de Physique Nucleaire, IN2P3-CNRS (France); Cabaret, L. [Laboratoire Aime Cotton (France); Crawford, J. [Mc Gill University, Physics Department (Canada); Ducourtieux, M.; Essabaa, S. [Institut de Physique Nucleaire, IN2P3-CNRS (France); Genevey, J. [Institut des Sciences Nucleaires, IN2P3-CNRS (France); Huber, G.; Kowalska, M. [Institut fuer Physik der Universitaet Mainz (Germany); Lau, C. [Institut de Physique Nucleaire, IN2P3-CNRS (France); Lee, J. K. P. [Mc Gill University, Physics Department (Canada); Scornet, G. Le [CERN, 1211 (Switzerland); Oms, J. [Institut de Physique Nucleaire, IN2P3-CNRS (France); Pinard, J. [Laboratoire Aime Cotton (France); Roussiere, B.; Sauvage, J. [Institut de Physique Nucleaire, IN2P3-CNRS (France); Seliverstov, M. [Institut fuer Physik der Universitaet Mainz (Germany); Stroke, H. [New York University, Department of physics (United States)

    2006-07-15

    Laser spectroscopy based on resonant ionization of laser-desorbed atoms has been used to study the neutron-rich tellurium isotopes with the COMPLIS facility at ISOLDE-CERN. Isotope shifts and hyperfine structures of several neutron-rich Te isotopes: {sup 120-136}Te and {sup 123m-133m}Te have been measured. From the hyperfine structure we have extracted magnetic and quadrupole moments. Changes in the mean square charge radii have been deduced and their comparison with the known data for the other elements near Z = 50 is presented. The experimental {delta} < r{sup 2}> values are compared with those obtained from relativistic mean field calculations.

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

    Energy Technology Data Exchange (ETDEWEB)

    Oshtrakh, M. I., E-mail: oshtrakh@gmail.com; Alenkina, I. V.; Semionkin, V. A. [Ural Federal University, Department of Physical Techniques and Devices for Quality Control, Institute of Physics and Technology (Russian Federation)

    2016-12-15

    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 {sup 57}Fe hyperfine parameters for the studied samples.

  19. Hyperfine, structural and electrical transport properties of the high-energy milled (1 - X).ZnO-X.FeO system

    Energy Technology Data Exchange (ETDEWEB)

    Reisdoerfer, E. C.; Ivashita, F. F., E-mail: Fivashita@yahoo.com.br; Bellini, J. V.; Paesano, A. [UEM, Departamento de Fisica (Brazil); Costa, A. C. S. da [UEM, Departamento de Agronomia (Brazil); Pianaro, S. A. [UEPG, Departamento de Engenharia de Materiais (Brazil); Hallouche, B. [UNISC, Departamento de Quimica e Fisica (Brazil)

    2010-01-15

    The system (1 - X).ZnO+X.FeO was high-energy ball-milled for 24 h and characterized by X-ray diffraction and Moessbauer spectroscopy. Sintered pellets were also prepared for X {<=} 0.07 by further thermal annealing pressed milled samples. These samples were also characterized regarding their I-V behavior. The results revealed the monophase formation of a (Zn{sub 1-X}Fe{sub X})O solid solution isomorphous to the zincite and a spinel-like phase of the Zn{sub 1-Y}Fe{sub 2+Y}O{sub 4} type. The sintered samples showed I-V curves typical of poor varistor systems and the resistivity increasing with X.

  20. Nuclear structure of neutron-deficient Au and Pt isotopes from high-resolution laser spectroscopy at ISOLDE

    Energy Technology Data Exchange (ETDEWEB)

    Sauvage, J. [Institut de Physique Nucleaire, Orsay (France); Cabaret, L. [Lab. Aime Cotton, Orsay (France); Crawford, J. [Foster Radiation Laboratory, McGill University, Montreal (Canada)] [and others; ISOLDE Collaboration

    1999-05-01

    Atomic spectroscopy measurements were carried out using the COMPLIS setup installed at the ISOLDE-BOOSTER facility. Hyperfine structure (HFS) spectra and isotope shift (IS) values were obtained for the neutron-deficient {sup 178-185}Pt and for {sup 184}Au{sup gm}, providing deformation parameters {beta}, magnetic moments {mu} and spectroscopic quadrupole moments (for I {>=} 1) Q{sub s}. In Pt isotopes, a deformation drop for A = 178 and an inverted odd-even staggering for the charge radius around the neutron mid-shell N=104, have been observed very clearly. Furthermore, deformation changes {delta}{beta} between isomeric and ground states for {sup 183,185}Pt and {sup 184}Au have been put forward. Thus, the influence of the proton-neutron coupling on the {delta}{beta} value in {sup 184}Au relatively to that in its isotope {sup 183}Pt has been determined. Besides, the h{sub 9/2} proton state that is decoupled from the core in {sup 183,185}Au, becomes the 3/2 [532] state strongly coupled in {sup 184}Au. The spin and parity values I{sup {pi}} = 3{sup +} have been assigned to the {sup 182}Ir ground state from internal conversion electron measurements to prepare atomic spectroscopy studies in the Ir isotopic series. (author) 37 refs, 8 figs, 4 tabs

  1. Hyperfine characterization of {beta}-zirconium tetrafluoride

    Energy Technology Data Exchange (ETDEWEB)

    Rivas, P.C.; Martinez, J.A.; Rodriguez, A.M.; Lopez Garcia, A.R. [Universidad Nacional de La Plata, Departamento de Fisica, Facultad de Ciencias Exactas (Argentina); Dejneka, M. [Rutgers University, Center for Ceramic Research (United States)

    1997-10-15

    The evolution of the hyperfine quadrupole interaction in {beta}-ZrF{sub 4} at Zr sites, is measured between 273 and 740 K via the Perturbed Angular Correlations technique. Two different quadrupole interactions, in a ratio 1:2 of relative fractions, are determined. It is observed that the compound remains stable all over the thermal range. Moisture exposure at room temperature seems not to affect the hyperfine interaction suggesting that {beta}-ZrF{sub 4} is less sensitive to air water than other varieties of zirconium fluoride.

  2. Characterization of isolated 1-aza-adamantan-4-one (C9H13NO) from microwave, millimeter-wave and infrared spectroscopy supported by electronic structure calculations

    Science.gov (United States)

    Pirali, O.; Goubet, M.; Boudon, V.; D'Accolti, L.; Fusco, C.; Annese, C.

    2017-08-01

    We have synthesized 1-aza-adamantan-4-one (C9H13NO) starting from commercial 1,4-cyclohexanedionemonoethylene acetal and tosylmethylisocianide, following a procedure already described in the literature. The high degree of sample purity was demonstrated by gas chromatography and mass spectrometric measurements and its structure evidenced by 1H and 13C NMR spectroscopy. Among numerous interests in physical chemistry, this target molecule is of high relevance for mechanistic evaluation and the synthesis of novel pharmaceutical compounds. We present a thorough spectroscopic study of this molecule by gas phase vibrational and rotational spectroscopy. Accurate vibrational frequencies have been determined from infrared and far-infrared spectra. The pure rotational spectrum of the molecule has been recorded both by cavity-based Fourier transform microwave spectroscopy in the 2-20 GHz region by supersonically expanding the vapor pressure of the warm sample and by room-temperature absorption spectroscopy in the 140-220 GHz range. Accurate sets of rotational and centrifugal distortion parameters of 1-aza-adamantan-4-one in its ground state and in five vibrationally excited states have been derived from these measurements and compared to accurate quantum chemical calculations. The hyperfine parameters have been discussed in terms of molecular structure around the nitrogen quadrupole nucleus.

  3. An atomic hydrogen beam to test ASACUSA's apparatus for antihydrogen spectroscopy

    CERN Document Server

    Diermaier, Martin; Kolbinger, Bernadette; Malbrunot, Chloé; Massiczek, Oswald; Sauerzopf, Clemens; Simon, Martin C.; Wolf, Michael; Zmeskal, Johann; Widmann, Eberhard

    2015-01-01

    The ASACUSA collaboration aims to measure the ground state hyperfine splitting (GS-HFS) of antihydrogen, the antimatter pendant to atomic hydrogen. Comparisons of the corresponding transitions in those two systems will provide sensitive tests of the CPT symmetry, the combination of the three discrete symmetries charge conjugation, parity, and time reversal. For offline tests of the GS-HFS spectroscopy apparatus we constructed a source of cold polarised atomic hydrogen. In these proceedings we report the successful observation of the hyperfine structure transitions of atomic hydrogen with our apparatus in the earth's magnetic field.

  4. Towards laser spectroscopy on lithium II

    Energy Technology Data Exchange (ETDEWEB)

    Semczuk, Mariusz [Max-Planck-Institut fuer Quantenoptik, Garching (Germany); Institute of Experimental Physics, University of Warsaw (Poland); Saathoff, Guido; Batteiger, Valentin; Herrmann, Maximilian; Knuenz, Sebastian; Udem, Thomas; Haensch, Theodor [Max-Planck-Institut fuer Quantenoptik, Garching (Germany); Schuessler, Hans [Dept. of Physics, Texas A and M University, Texas (United States)

    2009-07-01

    Simple atomic systems like hydrogen and helium have been subject to great interest as they allow for sensitive tests of quantum electrodynamics. Helium spectroscopy, in particular, has been considered as one way of determining an accurate value of the fine-structure constant. The constant {alpha} can be derived from the fit of a theoretical calculation of the He 2{sup 3}P level fine structure to measured values. While the fine structure has been measured to high accuracy, there is still a significant discrepancy between two theoretical calculations. In order to help solve this open problem in bound-state QED, we plan to measure the 2{sup 3}P fine structure in helium-like Li{sup +}. The lithium ion provides the advantage that it can be trapped and laser-cooled in an ion trap. Moreover the Li{sup +} fine structure is more sensitive to higher-order QED terms as these scale with large powers of Z. The measurement is complicated by hyperfine structure. We thus aim at a measurement of the complete hyperfine structure multiplet of the 2{sup 3}S{sub 1}-2{sup 3}P{sub 0,1,2} optical transition in {sup 7}Li{sup +} to extract both the hyperfine and fine structure simultaneously.

  5. Precision Muonium Spectroscopy

    CERN Document Server

    Jungmann, Klaus P

    2016-01-01

    The muonium atom is the purely leptonic bound state of a positive muon and an electron. It has a lifetime of 2.2 $\\mu$s. The absence of any known internal structure provides for precision experiments to test fundamental physics theories and to determine accurate values of fundamental constants. In particular groun dstate hyperfine structure transitions can be measured by microwave spectroscopy to deliver the muon magnetic moment. The frequency of the 1s-2s transition in the hydrogen-like atom can be determined with laser spectroscopy to obtain the muon mass. With such measurements fundamental physical interactions, in particular Quantum Electrodynamics, can also be tested at highest precision. The results are important input parameters for experiments on the muon magnetic anomaly. The simplicity of the atom enables further precise experiments, such as a search for muonium-antimuonium conversion for testing charged lepton number conservation and searches for possible antigravity of muons and dark matter.

  6. Precision Muonium Spectroscopy

    Science.gov (United States)

    Jungmann, Klaus P.

    2016-09-01

    The muonium atom is the purely leptonic bound state of a positive muon and an electron. It has a lifetime of 2.2 µs. The absence of any known internal structure provides for precision experiments to test fundamental physics theories and to determine accurate values of fundamental constants. In particular ground state hyperfine structure transitions can be measured by microwave spectroscopy to deliver the muon magnetic moment. The frequency of the 1s-2s transition in the hydrogen-like atom can be determined with laser spectroscopy to obtain the muon mass. With such measurements fundamental physical interactions, in particular quantum electrodynamics, can also be tested at highest precision. The results are important input parameters for experiments on the muon magnetic anomaly. The simplicity of the atom enables further precise experiments, such as a search for muonium-antimuonium conversion for testing charged lepton number conservation and searches for possible antigravity of muons and dark matter.

  7. Synthesis, spectroscopy and supramolecular structures of two ...

    Indian Academy of Sciences (India)

    TECS

    2007-05-16

    May 16, 2007 ... mate, salicylic acid and more recently amino and mercaptobenzoates. 4–14. While such studies are im- portant to enhance our understanding of Mg bio- chemistry, a recent interest in this area is in terms of the rich structural chemistry exhibited by the alkali- earth metal complexes. It is to be noted that the ...

  8. Structure stability and spectroscopy of metal clusters

    Energy Technology Data Exchange (ETDEWEB)

    1993-01-01

    Theory based on self-consistent field-linear combinations of atomic orbitals-molecular orbital theory was applied to clusters. Four areas were covered: electronic structure, equilibrium geometries, and stability of charged clusters, interaction of metal clusters with H and halogen atoms, thermal stability of isolated clusters, and stability and optical properties of hetero-atomic clusters. (DLC)

  9. Structural, optical spectroscopy, optical conductivity and dielectric ...

    Indian Academy of Sciences (India)

    may be mainly associated with the structural disorder pro- duced by mixture of cubic double and hexagonal pervoskite phases, impurities, defects, grain boundaries and dangling bond states in BTFW ceramic. In the context of the determination of the energy that characterizes our sample, we also investigated the photon.

  10. Linearly Polarized IR Spectroscopy Theory and Applications for Structural Analysis

    CERN Document Server

    Kolev, Tsonko

    2011-01-01

    A technique that is useful in the study of pharmaceutical products and biological molecules, polarization IR spectroscopy has undergone continuous development since it first emerged almost 100 years ago. Capturing the state of the science as it exists today, "Linearly Polarized IR Spectroscopy: Theory and Applications for Structural Analysis" demonstrates how the technique can be properly utilized to obtain important information about the structure and spectral properties of oriented compounds. The book starts with the theoretical basis of linear-dichroic infrared (IR-LD) spectroscop

  11. Population inversion in hyperfine states of Rb with a single nanosecond chirped pulse in the framework of a four-level system

    Science.gov (United States)

    Liu, G.; Zakharov, V.; Collins, T.; Gould, P.; Malinovskaya, S. A.

    2014-04-01

    We implement a four-level semiclassical model of a single pulse interacting with the hyperfine structure in ultracold rubidium aimed at control of population dynamics and quantum state preparation. We discuss a method based on pulse chirping to achieve population inversion between hyperfine states of the 5S shell. The results may prove useful for quantum operations with ultracold atoms.

  12. X-ray absorption near-edge structure (XANES) spectroscopy

    NARCIS (Netherlands)

    Henderson, Grant S.; De Groot, Frank M F; Moulton, Benjamin J A

    2014-01-01

    The previous Reviews in Mineralogy volume on spectroscopic methods (Vol. 18 Spectroscopic Methods in Mineralogy and Geology, Frank C. Hawthorne, ed. 1988), contained a single chapter on X-ray absorption spectroscopy which reviewed aspects of both EXAFS (Extended X-ray Absorption Fine Structure) and

  13. Optical spectroscopy by Hantaro Nagaoka Pioneer nuclear structure study

    Science.gov (United States)

    Inamura, Takashi T.

    2000-08-01

    Hantaro Nagaoka is a Japanese physicist who made an experimental pioneer work on optical spectroscopy for nuclear structure studies in 1920s. Today much attention should be paid to this work rather than to his famous atomic model that died away long time ago along with Thomson's model.

  14. Optical spectroscopy by Hantaro Nagaoka - Pioneer nuclear structure study

    Energy Technology Data Exchange (ETDEWEB)

    Inamura, Takashi T. [Warsaw University, Heavy Ion Laboratory (Poland)], E-mail: inamura@slcj.uw.edu.pl

    2000-08-15

    Hantaro Nagaoka is a Japanese physicist who made an experimental pioneer work on optical spectroscopy for nuclear structure studies in 1920s. Today much attention should be paid to this work rather than to his famous atomic model that died away long time ago along with Thomson's model.

  15. Mössbauer Spectroscopy

    Science.gov (United States)

    Kuzmann, E.; Homonnay, Z.; Nagy, S.; Nomura, K.

    Mössbauer spectroscopy, based on the recoilless resonance emission and absorption of γ photons observed with certain atomic nuclei, is a powerful investigating tool in most disciplines of natural science ranging from physics to chemistry to biology. This nuclear method makes it possible to measure the energy difference between nuclear energy levels to an extremely high resolution (up to 13-15 decimals). This resolution is required to measure the slight variation of nuclear energy levels caused by electric monopole, electric quadrupole, and magnetic dipole interactions between the electrons and the nucleus. Mössbauer nuclides being at different microenvironments act as local probes for the sensitive detection of the hyperfine interactions. Such interactions reflect changes in the electronic, magnetic, geometric, or defect structure as well as in the lattice vibrations, serving as a basis for a variety of applications. In this chapter, the principles and some practical aspects of Mössbauer spectroscopy are described.

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

    Science.gov (United States)

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

    2012-06-22

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

  17. Muons as hyperfine interaction probes in chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Ghandi, Khashayar, E-mail: kghandi@triumf.ca; MacLean, Amy [Mount Allison University, Department of Chemistry & Biochemistry (Canada)

    2015-04-15

    Spin polarized positive muons injected in matter serve as magnetic probes for the investigation of physical and chemical properties of free radicals, mechanisms of free radical reactions and their formations, and radiation effects. All muon techniques rely on the evolution of spin polarization (of the muon) and in that respect are similar to conventional magnetic resonance techniques. The applications of the muon as a hyperfine probe in several fields in chemistry are described.

  18. Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals

    DEFF Research Database (Denmark)

    Hedegård, Erik Donovan; Kongsted, Jacob; Sauer, Stephan P. A.

    2012-01-01

    Calculation of hyperfine coupling constants (HFCs) of Electron Paramagnetic Resonance from first principles can be a beneficial compliment to experimental data in cases where the molecular structure is unknown. We have recently investigated basis set convergence of HFCs in d-block complexes...

  19. Introductory overview: X-ray absorption spectroscopy and structural genomics.

    Science.gov (United States)

    Ascone, Isabella; Fourme, Roger; Hasnain, S Samar

    2003-01-01

    A special Issue of the Journal is presented, dedicated to biological applications of X-ray absorption spectroscopy (BioXAS) and examining the role of this technique in post-genomic biology. The Issue confirms that BioXAS has come of age and it can be expected to make a significant contribution in the structural genomics effort on metalloproteins, which are estimated to make up about 30% of proteins coded by genomes.

  20. Exploring template-bound dinuclear copper porphyrin nanorings by EPR spectroscopy† †Electronic supplementary information (ESI) available: Description of the experimental conditions and parameters applied; supplementary data sets and simulations; visualization of the calculated hyperfine and nuclear quadrupole tensors. See DOI: 10.1039/c6sc01810f Click here for additional data file.

    Science.gov (United States)

    Richert, Sabine; Cremers, Jonathan; Anderson, Harry L.

    2016-01-01

    Electron paramagnetic resonance (EPR) spectroscopy has been used to study the molecular geometry as well as metal–ligand interactions in ten-membered porphyrin nanorings (c-P10Cu2) containing two copper and eight zinc centers. The presence of copper in the structures allows intramolecular interactions, including dipolar interactions between electron spins and hyperfine interactions to be quantified. Results obtained for c-P10Cu2 samples bound to two molecular templates with four or five binding sites, respectively, are compared to those obtained for a sample of the porphyrin ring in the absence of any templates. It is shown that the observed lower binding affinity of the nitrogen ligand to copper as compared to zinc has a strong impact on the geometries of the respective template-bound c-P10Cu2 structures. The interaction between the central copper atom and nitrogen ligands is weak, but pulsed EPR hyperfine techniques such as ENDOR and HYSCORE are very sensitive to this interaction. Upon binding of a nitrogen ligand to copper, the hyperfine couplings of the in-plane nitrogen atoms of the porphyrin core are reduced by about 3 MHz. In addition, the copper hyperfine couplings as well as the g-factors are altered, as detected by continuous wave EPR. DFT calculations of the hyperfine coupling tensors support the assignment of the measured couplings to the nuclei within the structure and reproduce the experimentally observed trends. Finally, Double Electron Electron Resonance (DEER) is used to measure the distances between the copper centers in a range between 2.5 and 5 nm, revealing the preferred geometries of the template-bound nanorings. PMID:28451129

  1. Measurement and modeling of hyperfine parameters in ferroic materials

    CERN Document Server

    Gonçalves, João Nuno; Correia, J G

    This thesis presents the results of perturbed angular correlation (PAC) experiments , an experimental technique which measures the hyperfine interaction at probes (radioactive ions implanted in the materials to study), from which one infers local information on an atomic scale. Furthermore, abinitio calculations using density functional theory electronic obtain results that directly complement the experiments, and are also used for theoretical research. These methods were applied in two families of materials. The manganites, with the possible existence of magnetic, charge, orbital and ferroelectric orders, are of fundamental and technological interest. The experimental results are obtained in the alkaline-earth manganites (Ca, Ba, Sr), with special interest due to the structural variety of possible polymorphs. With probes of Cd and In the stability of the probe and its location in a wide temperature range is established and a comparison with calculations allows the physical interpretation of the results. Cal...

  2. Directionally independent energy gap formation due to the hyperfine interaction

    NARCIS (Netherlands)

    Miyashita, Seiji; Raedt, Hans De; Michielsen, Kristel

    2003-01-01

    We study energy gap formation at the level-crossing point due to the hyperfine interaction. In contrast to the energy gap induced by the Dzyaloshinskii-Moriya interaction, the gap induced by the hyperfine interaction is independent of the direction of the magnetic field. We also study the dynamics

  3. RNA structure determination by solid-state NMR spectroscopy.

    Science.gov (United States)

    Marchanka, Alexander; Simon, Bernd; Althoff-Ospelt, Gerhard; Carlomagno, Teresa

    2015-05-11

    Knowledge of the RNA three-dimensional structure, either in isolation or as part of RNP complexes, is fundamental to understand the mechanism of numerous cellular processes. Because of its flexibility, RNA represents a challenge for crystallization, while the large size of cellular complexes brings solution-state NMR to its limits. Here, we demonstrate an alternative approach on the basis of solid-state NMR spectroscopy. We develop a suite of experiments and RNA labeling schemes and demonstrate for the first time that ssNMR can yield a RNA structure at high-resolution. This methodology allows structural analysis of segmentally labelled RNA stretches in high-molecular weight cellular machines—independent of their ability to crystallize—and opens the way to mechanistic studies of currently difficult-to-access RNA-protein assemblies.

  4. Terahertz spectroscopy of two-dimensional subwavelength plasmonic structures

    Energy Technology Data Exchange (ETDEWEB)

    Azad, Abul K [Los Alamos National Laboratory; Chen, Houtong [Los Alamos National Laboratory; Taylor, Antoinette [Los Alamos National Laboratory; O' Hara, John F [Los Alamos National Laboratory; Han, Jiaguang [OSU; Lu, Xinchao [OSU; Zhang, Weili [OSU

    2009-01-01

    The fascinating properties of plasmonic structures have had significant impact on the development of next generation ultracompact photonic and optoelectronic components. We study two-dimensional plasmonic structures functioning at terahertz frequencies. Resonant terahertz response due to surface plasmons and dipole localized surface plasmons were investigated by the state-of-the-art terahertz time domain spectroscopy (THz-TDS) using both transmission and reflection configurations. Extraordinary terahertz transmission was demonstrated through the subwavelength metallic hole arrays made from good conducting metals as well as poor metals. Metallic arrays m!lde from Pb, generally a poor metal, and having optically thin thicknesses less than one-third of a skin depth also contributed in enhanced THz transmission. A direct transition of a surface plasmon resonance from a photonic crystal minimum was observed in a photo-doped semiconductor array. Electrical controls of the surface plasmon resonances by hybridization of the Schottkey diode between the metallic grating and the semiconductor substrate are investigated as a function of the applied reverse bias. In addition, we have demonstrated photo-induced creation and annihilation of surface plasmons with appropriate semiconductors at room temperature. According to the Fano model, the transmission properties are characterized by two essential contributions: resonant excitation of surface plasmons and nonresonant direct transmission. Such plasmonic structures may find fascinating applications in terahertz imaging, biomedical sensing, subwavelength terahertz spectroscopy, tunable filters, and integrated terahertz devices.

  5. Spectroscopy

    CERN Document Server

    Walker, S

    1976-01-01

    The three volumes of Spectroscopy constitute the one comprehensive text available on the principles, practice and applications of spectroscopy. By giving full accounts of those spectroscopic techniques only recently introduced into student courses - such as Mössbauer spectroscopy and photoelectron spectroscopy - in addition to those techniques long recognised as being essential in chemistry teaching - sucha as e.s.r. and infrared spectroscopy - the book caters for the complete requirements of undergraduate students and at the same time provides a sound introduction to special topics for graduate students.

  6. Annealed FINEMET ribbons: Structure and magnetic anisotropy as revealed by the high velocity resolution Mössbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Oshtrakh, M.I., E-mail: oshtrakh@gmail.com [Department of Physical Techniques and Devices for Quality Control, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002 (Russian Federation); Department of Experimental Physics, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002 (Russian Federation); Klencsár, Z. [Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest (Hungary); Semionkin, V.A. [Department of Experimental Physics, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002 (Russian Federation); Kuzmann, E.; Homonnay, Z. [Laboratory of Nuclear Chemistry, Institute of Chemistry, Eötvös Loránd University, Budapest (Hungary); Varga, L.K. [Wigner Research Centre for Physics, Hungarian Academy of Sciences, Budapest (Hungary)

    2016-09-01

    The high velocity resolution {sup 57}Fe Mössbauer spectroscopy was used in order to elucidate structural and compositional details of FINEMET (Fe{sub 73.5}Si{sub 15.5}Nb{sub 3}B{sub 7}Cu{sub 1}) alloys obtained via the annealing (with and without external magnetic field) of rapidly quenched ribbons. The analysis of the measured Mössbauer spectra was carried out, on one hand, by considering the possibility of a random distribution of iron atoms substituting Si at the D sites in the well crystallized DO{sub 3} Fe-Si phase, on the other hand, by allowing for an arbitrary-shape hyperfine magnetic field distribution for the case of the amorphous matrix. The results refer to the influence of the next-nearest-neighbor configurations on the magnitude of iron magnetic moments at the D sites in the precipitated nanocrystalline Fe-Si phase. The applied analysis method enables us to draw conclusions regarding the relative occurrence of the various iron microenvironments in the nanocrystalline phase and amorphous matrix, and the associated Si concentration of the precipitated nanocrystalline DO{sub 3} Fe-Si phase. The studied samples provide further evidence concerning the correlation between the induced magnetic anisotropy and the magnetic permeability in annealed FINEMET ribbons. - Highlights: • FINEMET ribbons annealed with and without external magnetic field. • Mössbauer spectra of FINEMET measured with a high velocity resolution. • Application of novel fit model for the FINEMET Mössbauer spectra.

  7. Noise spectroscopy of nanowire structures: fundamental limits and application aspects

    Science.gov (United States)

    Vitusevich, Svetlana; Zadorozhnyi, Ihor

    2017-04-01

    Nanowires (NWs) have recently emerged as a new class of materials demonstrating unique properties which may completely differ from their bulk counterparts. The main aim of this work is to give an overview of results on noise and fluctuation phenomena in NW-based structures. We emphasize that noise is one of the main parameters, which determines the characteristics of the device structures and sets the fundamental limits of the working principles and operation regimes of NWs as key electronic elements, including field-effect transistors (FETs). We review the studies focusing on the understanding of noise sources and the main application aspects of noise spectroscopy. Noise application aspects will provide information about the performance of core-shell NW structures, the gate-coupling effect and its advantages for detection of the useful signal with prospects to extract it from the noise level, random telegraph signal as a useful tool for enhanced sensitivity, novel components of noise reflecting dielectric polarization fluctuation processes and fluctuation phenomena as a sensitive tool for molecular charge dynamics in NW FETs. Moreover, noise spectroscopy assists understanding of electronic transport regimes and effects, transport peculiarities in topological materials and aspects reflecting Majorana bound states. Thus noise in NWs on the basis of Si, Ge, Si/Ge, GaAs, InAs, InGaAs, Au, GaAs/AlGaAs, GaAsSb, SnO2, GaN, ZnO, CuO, In2O3 and AlGaN/GaN materials reflects a great variety of phenomena and processes, information about their stability and reliability. It can be utilized for numerous different applications in nanoelectronics and bioelectronics.

  8. Time-resolved photoelectron spectroscopy using synchrotron radiation time structure.

    Science.gov (United States)

    Bergeard, N; Silly, M G; Krizmancic, D; Chauvet, C; Guzzo, M; Ricaud, J P; Izquierdo, M; Stebel, L; Pittana, P; Sergo, R; Cautero, G; Dufour, G; Rochet, F; Sirotti, F

    2011-03-01

    Synchrotron radiation time structure is becoming a common tool for studying dynamic properties of materials. The main limitation is often the wide time domain the user would like to access with pump-probe experiments. In order to perform photoelectron spectroscopy experiments over time scales from milliseconds to picoseconds it is mandatory to measure the time at which each measured photoelectron was created. For this reason the usual CCD camera-based two-dimensional detection of electron energy analyzers has been replaced by a new delay-line detector adapted to the time structure of the SOLEIL synchrotron radiation source. The new two-dimensional delay-line detector has a time resolution of 5 ns and was installed on a Scienta SES 2002 electron energy analyzer. The first application has been to characterize the time of flight of the photoemitted electrons as a function of their kinetic energy and the selected pass energy. By repeating the experiment as a function of the available pass energy and of the kinetic energy, a complete characterization of the analyzer behaviour in the time domain has been obtained. Even for kinetic energies as low as 10 eV at 2 eV pass energy, the time spread of the detected electrons is lower than 140 ns. These results and the time structure of the SOLEIL filling modes assure the possibility of performing pump-probe photoelectron spectroscopy experiments with the time resolution given by the SOLEIL pulse width, the best performance of the beamline and of the experimental station.

  9. Large Deformation Change in Iridium Isotopes from Laser Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    D. Verney; L. Cabaret; J. Crawford; H.T. Duong; J. Genevey; G. Hubert; F. Ibrahim; M. Krieg; F. Le Blanc; J.K.P. Lee; G. Le Scornet; D. Lunney; J. Obert; J. Oms; J. Pinard; J.C. Putaux; B. Roussiere; J. Sauvage; V. Sebastian

    1999-12-31

    Laser spectroscopy measurements have been performed on neutron-deficient iridium isotopes. The hyperfine structure and isotope shift of the optical Ir I transition 5d{sup 7}6s{sup 2} {sup 4}F{sub 9/2} {yields}5d{sup 7}6s6p {sup 6}F{sub 11/2} have been studied for the {sup 182-189}Ir, {sup 186}Ir{sup m} and {sup 191,193}Ir isotopes. The nuclear magnetic and quadrupole moments were obtained from the hyperfine splitting measurements and the changes of the mean square charge radii from the isotope shift measurements. A large deformation change between {sup 187}Ir and {sup 186}Ir and between {sup 186}Ir{sup m} and {sup 186}Ir{sup g} has been observed.

  10. UV-Vis spectroscopy of tyrosine side-groups in studies of protein structure. Part 2: selected applications.

    Science.gov (United States)

    Antosiewicz, Jan M; Shugar, David

    2016-06-01

    In Part 2 we discuss application of several different types of UV-Vis spectroscopy, such as normal, difference, and second-derivative UV absorption spectroscopy, fluorescence spectroscopy, linear and circular dichroism spectroscopy, and Raman spectroscopy, of the side-chain of tyrosine residues in different molecular environments. We review the ways these spectroscopies can be used to probe complex protein structures.

  11. X-ray and photoelectron spectroscopy of the structure, reactivity, and electronic structure of semiconductor nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Hamad, Kimberly Sue [Univ. of California, Berkeley, CA (United States)

    2000-01-01

    Semiconductor nanocrystals are a system which has been the focus of interest due to their size dependent properties and their possible use in technological applications. Many chemical and physical properties vary systematically with the size of the nanocrystal and thus their study enables the investigation of scaling laws. Due to the increasing surface to volume ratio as size is decreased, the surfaces of nanocrystals are expected to have a large influence on their electronic, thermodynamic, and chemical behavior. In spite of their importance, nanocrystal surfaces are still relatively uncharacterized in terms of their structure, electronic properties, bonding, and reactivity. Investigation of nanocrystal surfaces is currently limited by what techniques to use, and which methods are suitable for nanocrystals is still being determined. This work presents experiments using x-ray and electronic spectroscopies to explore the structure, reactivity, and electronic properties of semiconductor (CdSe, InAs) nanocrystals and how they vary with size. Specifically, x-ray absorption near edge spectroscopy (XANES) in conjunction with multiple scattering simulations affords information about the structural disorder present at the surface of the nanocrystal. X-ray photoelectron spectroscopy (XPS) and ultra-violet photoelectron spectroscopy (UPS) probe the electronic structure in terms of hole screening, and also give information about band lineups when the nanocrystal is placed in electric contact with a substrate. XPS of the core levels of the nanocrystal as a function of photo-oxidation time yields kinetic data on the oxidation reaction occurring at the surface of the nanocrystal.

  12. Electronic structure of atoms: atomic spectroscopy information system

    Science.gov (United States)

    Kazakov, V. V.; Kazakov, V. G.; Kovalev, V. S.; Meshkov, O. I.; Yatsenko, A. S.

    2017-10-01

    The article presents a Russian atomic spectroscopy, information system electronic structure of atoms (IS ESA) (http://grotrian.nsu.ru), and describes its main features and options to support research and training. The database contains over 234 000 records, great attention paid to experimental data and uniform filling of the database for all atomic numbers Z, including classified levels and transitions of rare earth and transuranic elements and their ions. Original means of visualization of scientific data in the form of spectrograms and Grotrian diagrams have been proposed. Presentation of spectral data in the form of interactive color charts facilitates understanding and analysis of properties of atomic systems. The use of the spectral data of the IS ESA together with its functionality is effective for solving various scientific problems and training of specialists.

  13. Variations of 57Fe hyperfine parameters in medicaments containing ferrous fumarate and ferrous sulfate

    Science.gov (United States)

    Oshtrakh, M. I.; Novikov, E. G.; Dubiel, S. M.; Semionkin, V. A.

    2010-04-01

    Several commercially available medicaments containing ferrous fumarate (FeC4H2O4) and ferrous sulfate (FeSO4), as a source of ferrous iron, were studied using a high velocity resolution Mössbauer spectroscopy. A comparison of the 57Fe hyperfine parameters revealed small variations for the main components in both medicaments indicating some differences in the ferrous fumarates and ferrous sulfates. It was also found that all spectra contained additional minor components probably related to ferrous and ferric impurities or to partially modified main components.

  14. Structural changes in gluten protein structure after addition of emulsifier. A Raman spectroscopy study

    Science.gov (United States)

    Ferrer, Evelina G.; Gómez, Analía V.; Añón, María C.; Puppo, María C.

    2011-06-01

    Food protein product, gluten protein, was chemically modified by varying levels of sodium stearoyl lactylate (SSL); and the extent of modifications (secondary and tertiary structures) of this protein was analyzed by using Raman spectroscopy. Analysis of the Amide I band showed an increase in its intensity mainly after the addition of the 0.25% of SSL to wheat flour to produced modified gluten protein, pointing the formation of a more ordered structure. Side chain vibrations also confirmed the observed changes.

  15. Splittings, Satellites and Fine Structure in the Soft X-ray Spectroscopy of the Actinides

    Energy Technology Data Exchange (ETDEWEB)

    Tobin, J. G.; Yu, S. -W.; Chung, B. W.

    2013-06-14

    Perhaps the most demanding and powerful actinide spectroscopy is that using soft X-ray and VUV photons. Because of the relatively low energy and fairly small sampling depths of these photons and the corresponding electrons, it is necessary to use un-encapsulated samples with highly cleaned and well-prepared surfaces. This causes a myriad of sample containment problems for these radioactive materials. Despite these hindrances and difficulties, the soft-X-ray and ultra-violet spectroscopy of the actinides can provide an amazing level of detailed information, particularly having to do with 5f electronic structure. In this paper, the splittings, satellites and fine structure of the following actinide soft X-ray spectroscopies will be discussed: X-ray photoelectron spectroscopy; X-ray absorption spectroscopy; and inverse photoelectron spectroscopy, including Bremstrahlung isochromat spectroscopy and resonant inverse photoelectron spectroscopy.

  16. Proceedings of the 13th International Conference on Hyperfine Interactions and 17th International Symposium on Nuclear Quadrupole Interactions (HFI/NQI 2004) Bonn, Germany, 22–27 August 2004

    CERN Document Server

    Maier, K; HFI/NQI 2004

    2005-01-01

    Proceedings of the 13th International Conference on Hyperfine Interactions and 17th International Symposium on Nuclear Quadrupole Interactions, HFI/NQI 2004, held in Bonn, Germany, 22-27 August, 2004 Researchers and graduate students interested in the Mössbauer Effect and its applications will find this volume indispensable. The volume presents the most recent developments in the methodology of Mössbauer spectroscopy. Reprinted from Hyperfine Interactions (HYPE) Volume 158/159.

  17. Ultrasensitive Laser Spectroscopy in Solids: Statistical Fine Structure and Single-Molecule Detection

    Science.gov (United States)

    1990-03-28

    the measurement. Keywords: Statistical fine structure, Atomic properties, Single molecule detection, Molecule properties, Laser spectroscopy of solids, Instrumentation, Pentacene in p-terphenyl, Organic compounds, Near field.

  18. Spectroscopy

    DEFF Research Database (Denmark)

    Berg, Rolf W.

    This introductory booklet covers the basics of molecular spectroscopy, infrared and Raman methods, instrumental considerations, symmetry analysis of molecules, group theory and selection rules, as well as assignments of fundamental vibrational modes in molecules.......This introductory booklet covers the basics of molecular spectroscopy, infrared and Raman methods, instrumental considerations, symmetry analysis of molecules, group theory and selection rules, as well as assignments of fundamental vibrational modes in molecules....

  19. COMPASS COmmon Muon and Proton Apparatus for Structure and Spectroscopy

    CERN Multimedia

    Ciliberti, P; Wang, L; Ostrick, M; Platchkov, S; Lichtenstadt, J; Marianski, B M; Vertogradov, L; Yukaev, A; Meshcheriakov, G; Gushterski, R I; Orlov, I; Faessler, M; Doshita, N; Horikawa kondo, K; Menon, G; Ziembicki, M K; Beck, R; Dhara, L; Sarkar, S; Hsieh, C; Windmolders, R; Ramos, S E; Stolarski, M; Gerassimov, S; Kabuss, E; Zhuravlev, N; Malyshev, V; Nagaytsev, A; Zemlyanichkina, E; Paul, S; Grabmueller, S; Steffen, D; Michigami, T; Castelli, G; Matsuda, T; Kurjata, R P; Horikawa, N; Srnka, A; Dasgupta, S; Sawada, T; Barth, J; Denisov, O; Chiosso, M; Gnesi, I; Schiavon, P; Levorato, S; Baum, G; Reicherz, G A; Graf von harrach, D; Kurek, K; Tkachev, L; Ivanshin, I; Lavrentyev, V; Lishin, V; Liska, T; Konorov, I; Friedrich, J M; Austregesilo, A; Iwata, T; Riedl, C K; Tessarotto, F; Sbrizzai, G; Joosten, R; Chang, W; Cotte, D G; Pretz, J J; Klein, F R; Hahne, D; Schmitt, L; Bradamante, F; Marques quintans, C; Franco, C; Burtin, E; Ferrero, A; Kuchinskiy, N; Guskov, A; Rogacheva, N; Konstantinov, V; Mikhaylov, Y; Matsuda, H; Grosse-perdekamp, M; Schmieden, H; Balestra, F; Bertini, R; Parsamyan, B; Bordalo, P; Faria pereira lopes da silva, L M F; Meyer, W P; Fischer, H; Herrmann, F; Wilfert, M C; D'hose, N; Augustyniak, W J; Alexeev, G; Kiselev, Y; Kouznetsov, O; Samartsev, A; Anfimov, N; Akhunzyanov, R; Khaustov, G; Khokhlov, I; Nikolaenko, V; Slunecka, M; Virius, M; Uhl, S; Peng, J; Da rocha azevedo, C D; Suzuki, H; Sinha, L; Mallot, G; Martin, A; Badelek, B M; Da silva nunes, A S; Nowak, W; Neyret, D; Sandacz, A; Efremov, A; Peshekhonov, D; Pontecorvo, G; Savin, I; Vlasov, N; Ryabchikov, D; Finger, M; Haas, F; Montuenga sfeir, P J; Birsa, R; Dalla torre, S; Crespo, M L; Vauth, A S; Amoroso, A; Tessaro, S; Varanda quaresma, M M; Kotzinian, A; Buchele, M; Sirtl, S M; Kunne, F; Bedfer, Y; Seder, E E; Donskov, S; Poliakov, V; Finger, M; Grube, B; Marzec, J; Bisplinghoff, J; Das, S; Piragino, G; Tosello, F; Bressan, A; Makke, N; Ishimoto, S; Menezes pires, C; Pochodzalla, J G; Sznajder, P; Anosov, V; Gavrishchuk, O; Olshevskiy, A; Chirikov-zorin, I; Kravchuk, N; Antonov, A; Samoylenko, V; Kolosov, V; Mann, A B; Huber, S; Cicuttin, A; Zaremba, K; Hinterberger, F; Jahn, R J; Sulc, M; Teng, Y

    2002-01-01

    %NA58 %title\\\\ \\\\COMPASS is a new fixed target experiment at the SPS to study hadron spectroscopy with hadron beams (up to 300~GeV/c) and hadron structure with polarized muon beams (100-200~GeV/c).\\\\ \\\\The main physics objective of the muon beam program is the measurement of $\\Delta$G, the gluon polarization in a longitudinally polarized nucleon. More generally, it is planned to measure the flavour separated spin structure functions of the nucleons in polarized muon - polarized nucleon deep inelastic scattering, both with longitudinal and transverse target polarization modes. For these measurements a new 1.3~m long polarized target and a superconducting solenoid with 200~mrad acceptance will be used.\\\\ \\\\The hadronic program comprises a search for glueballs in the high mass region (above 2~GeV/c$^{2}$) in exclusive diffractive pp scattering, a study of leptonic and semileptonic decays of charmed hadrons with high statistics and precision, and Primakoff scattering with various probes. A detailed investigation ...

  20. Proceedings of the International Workshop on Nanomaterials, Magnetic Ions and Magnetic Semiconductors Studied Mostly by Hyperfine Interactions (IWNMS 2004) held in Baroda, India, 10–14 February 2004

    CERN Document Server

    Somayajulu, D. R. S; IWNMS 2004

    2005-01-01

    Proceedings of the Baroda Workshop IWNMS 2004, held in Baroda, India, 10-14 February, 2004 Researchers and graduate students interested in the Mössbauer Effect and its applications will find this volume indispensable. The volume presents the most recent developments in the methodology of Mössbauer spectroscopy. Reprinted from Hyperfine Interactions (HYPE) Volume 160, 1-4

  1. Hyperfine properties of La(V{sub 1−x}Fe{sub x})O{sub 3} compounds

    Energy Technology Data Exchange (ETDEWEB)

    Tupan, L. F. S.; Ivashita, F. F.; Barco, R. [Universidade Estadual de Maringá (Brazil); Hallouche, B. [Universidade de Santa Cruz do Sul (Brazil); Paesano, A., E-mail: paesano@wnet.com.br [Universidade Estadual de Maringá (Brazil)

    2017-11-15

    LaV{sub 1−x}Fe{sub x}O{sub 3} perovskites were synthesized in the vanadium-rich concentration range (i.e., x < 0.5) and characterized structurally and for the hyperfine properties of the iron nuclear probe. The aim of this investigation was to better understand the physical transformations that take place in the undoped compound (LaVO{sub 3}) at low temperatures. For that, X-ray diffraction analysis and, more extensively, {sup 57}Fe Mössbauer spectroscopy were applied. The results revealed that the LaV{sub 1}-xFexO{sub 3} vanadium-rich perovskites are orthorhombic at RT, and their lattice parameters decrease with increasing vanadium concentration. Lowering the temperature, the system becomes magnetic, with the iron moment freezing progressively. The presence of two magnetic subspectral components obtained at the lowest measurement temperatures suggests that the vanadium-rich samples, including LaVO{sub 3}, undergo a phase transition from an orthorhombic to a monoclinic structure at low temperatures.

  2. Investigation of hyperfine parameters of semiconductor oxides SnO{sub 2} and TiO{sub 2} pure and doped with 3d transition methods using spectroscopy of perturbed gamma-gamma angular correlation; Investigacao de parametros hiperfinos dos oxidos semicondutores SnO{sub 2} and TiO{sub 2} puros e dopados com metais de transicao 3d pela espectroscopia de correlacao angular gama-gama perturbada

    Energy Technology Data Exchange (ETDEWEB)

    Schell, Juliana

    2015-09-01

    This study aimed the use of nuclear technique Perturbed γ-γ Angular Correlation Spectroscopy (PAC) to measure the hyperfine interactions in thin films and powder samples of SnO{sub 2} and TiO{sub 2} pure and doped with transition metals to obtain a systematic investigation of defects and magnetism from an atomic point of view with the main motivation the application in spintronics. The work also focused on the preparation and characterization of samples by conventional techniques such as X-ray diffraction, scanning electron microscopy, energy dispersive spectroscopy and magnetization measurements. Pure samples of the films were measured by the systematic variation of thermal treatment and applied magnetic field. These measurements were performed in HISKP at the University of Bonn (Rheinische Friedrich-Wilhelms-Universität Bonn) using {sup 111}In({sup 111}Cd) or {sup 181}Hf ({sup 181}Ta); at IPEN, in turn, these measurements were performed after the diffusion of the same probe nuclei. Another part of PAC measurements were carried out using {sup 111}mCd({sup 111}Cd) and {sup 117}Cd ({sup 117}In) in Isotope Mass Separator On-Line (ISOLDE) at Centre Européen Recherche Nucléaire (CERN). The measurements were performed from 8 K to 1173 K. After comparing results from macroscopic techniques with those from PAC, it was concluded that there is a correlation between the defects, magnetism and the mobility of charge carriers in semiconductors studied here. A step forward in the search for semiconductors, whose magnetic ordering allows its use in electronics based on spin. Some results have been published, including results obtained at the University of Bonn for the sandwich doctorate period [1-7]. (author)

  3. COMPLIS: COllinear spectroscopy Measurements using a Pulsed Laser Ion Source

    CERN Multimedia

    2002-01-01

    A Pulsed Laser spectroscopy experiment has been installed for the study of hyperfine structure and isotope shift of refractory and daughter elements from ISOLDE beams. It includes decelerated ion-implantation, element-selective laser ionization, magnetic and time-of-flight mass separation. The laser spectroscopy has been performed on the desorbed atoms in a set-up at ISOLDE-3 but later on high resolution laser collinear spectroscopy with the secondary pulsed ion beam is planned for the Booster ISOLDE set-up. During the first operation time of ISOLDE-3 we restricted our experiments to Doppler-limited resonant ionization laser and $\\gamma$-$\\gamma$ nuclear spectroscopy on neutron deficient platinum isotopes of even mass number down to A~=~186 and A~=~179 respectively. These isotopes have been produced by implantation of radioactive Hg and their subsequent $\\beta$-decay.

  4. New even-parity fine structure levels of the Lanthanum atom discovered by means of optogalvanic spectroscopy

    Science.gov (United States)

    Gamper, B.; Głowacki, P.; Siddiqui, Imran; Dembczyński, J.; Windholz, L.

    2014-08-01

    Laser excitation of an Ar-La plasma, generated in a hollow cathode discharge lamp, has allowed to us observe a huge number of spectral lines that could not be interpreted as transitions between already known La energy levels. From the observed hyperfine structure patterns and fluorescence lines, we derived 37 new La levels, all with even parity, in the energy range between 38 000 cm-1 and 43 000 cm-1. The existence of these levels was then proved by excitations from other known lower levels.

  5. COMPLIS experiments: COllaboration for spectroscopy Measurements using a Pulsed Laser Ion Source

    Energy Technology Data Exchange (ETDEWEB)

    Sauvage, J. [IN2P3-CNRS, Institut de Physique Nucleaire (France); Boos, N. [Universitaet Mainz, Institut fuer Physik (Germany); Cabaret, L. [Laboratoire AimeCotton (France); Crawford, J.E. [McGill University, Physics Department (Canada); Duong, H.T. [Laboratoire AimeCotton (France); Genevey, J. [IN2P3-CNRS, Institut des Sciences Nucleaires (France); Girod, M. [Commissariat al' Energie Atomique, Service de Physique Nucleaire (France); Huber, G. [Universitaet Mainz, Institut fuer Physik (Germany); Ibrahim, F. [IN2P3-CNRS, Institut de Physique Nucleaire (France); Krieg, M. [Universitaet Mainz, Institut fuer Physik (Germany); Le Blanc, F. [IN2P3-CNRS, Institut de Physique Nucleaire (France); Lee, J.K.P. [McGill University, Physics Department (Canada); Libert, J. [Centre d' Etudes Nucleaires de Bordeaux Gradignan (France); Lunney, D.; Obert, J.; Oms, J. [IN2P3-CNRS, Institut de Physique Nucleaire (France); Peru, S. [Commissariat al' Energie Atomique, Service de Physique Nucleaire (France); Pinard, J. [Laboratoire AimeCotton (France); Putaux, J.C.; Roussiere, B. [IN2P3-CNRS, Institut de Physique Nucleaire (France)] (and others)

    2000-12-15

    Laser spectroscopy measurements have been carried out on very neutron-deficient isotopes of Au, Pt and Ir, produced as daughter elements from a Hg ISOLDE beam. For these transitional region nuclides, the hyperfine structure (HFS) and isotope shift (IS) were measured by Resonance Ionization Spectroscopy (RIS). Magnetic moments {mu}, spectroscopic quadrupole moments Q{sub s} and changes of the nuclear mean square charge radius {delta}along isotopic series have been extracted. For some results, a detailed comparison with theoretical predictions is presented.

  6. Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics Lecture: Broadband Rotational Spectroscopy for Chemical Kinetics, Molecular Structure, and Analytical Chemistry

    Science.gov (United States)

    Pate, Brooks

    2013-03-01

    Advances in high-speed digital electronics have enabled a new generation of molecular rotational spectroscopy techniques that provide instantaneous broadband spectral coverage. These techniques use a chirped excitation pulse to coherently excite the molecular sample over a spectral bandwidth of 10 GHz or larger through rapid passage. The subsequent time-domain emission is recorded using high-speed digitizers (up to 100 Gigasample/s) and the frequency domain spectrum is produced by fast Fourier transformation. The chirped-pulse Fourier transform (CP-FT) method has been implemented in the microwave frequency range (2-40 GHz) for studies of cold samples in pulsed jet sources and in the mm-wave/terahertz (THz) frequency range for studies of samples at room-temperature. The method has opened new applications for molecular rotational spectroscopy in the area of chemical kinetics where dynamic rotational spectroscopy is used to measure the rates of unimolecular isomerization reactions in highly excited molecules prepared by pulsed infrared laser excitation. In these applications, the isomerization rate is obtained from an analysis of the overall line shapes which are modified by chemical exchange leading to coalescence behavior similar to the effect in NMR spectroscopy. The sensitivity of the method and the ability to extend it to low frequency (2-8 GHz) have significantly increased the size range of molecules and molecular clusters for structure determination using isotopic substitution to build up the 3D molecular structures atom-by-atom. Application to the structure of water clusters with up to 15 water molecules will be presented. When coupled with advances in solid-state mm-wave/THz devices, this method provides a direct digital technique for analytical chemistry of room-temperature gases based on molecular rotational spectroscopy. These high-throughput methods can analyze complex sample mixtures with unmatched chemical selectivity and short analysis times. Work

  7. Hyperfine fields of Fe in Nd2Fe14BandSm2Fe17N3

    Science.gov (United States)

    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.

  8. Ultrafast Structural Dynamics by X-Ray Diffraction and Structural Spectroscopy

    Science.gov (United States)

    Weber, Peter M.

    2015-05-01

    The ability to observe molecular reactions in real time is expected to aid the exploration of new reaction mechanisms, the development of catalysts, the understanding of biomolecular processes and the control of chemical reactions and material properties on a molecular level. To reach this goal, we have developed a gas-phase x-ray diffraction experiment that uses the ultrashort x-ray pulses from the Linac Coherent Light Source (LCLS) to capture atomic motions within molecules in a dilute gas (movie'' of the observed dynamics is constructed by comparing ab initio quantum molecular dynamics simulations with the experimental diffraction signal to derive weighted trajectories that provide a good representation of the structural dynamics, with the weighted ensemble of trajectories corresponding to the nuclear flux during the chemical reaction. The x-ray structural data thus provide reaction pathways for which ionization energies can be calculated at each step. We use ultrafast time-resolved multiphoton - ionization photoelectron spectroscopy to measure the travel time required for the molecule to reach certain resonance windows to Rydberg states. By so combining the results from the ultrafast x-ray diffraction with observations from ultrafast (structural) spectroscopy, it appears that we can make significant progress towards the ultimate goal: a comprehensive understanding of the spatially resolved photochemical reaction dynamics.

  9. Terahertz Time Domain Spectroscopy for Structure-II Gas Hydrates

    DEFF Research Database (Denmark)

    Takeya, Kei; Zhang, Caihong; Kawayama, Iwao

    2009-01-01

    For the nondestructive inspection of gas hydrates, terahertz (THz) time-domain spectroscopy (TDS) was applied to tetrahydrofuran (THF) hydrate and propane hydrate. The absorption of propane hydrate monotonically increases with frequency, similar to the case of ice, while THF hydrate has a charact......For the nondestructive inspection of gas hydrates, terahertz (THz) time-domain spectroscopy (TDS) was applied to tetrahydrofuran (THF) hydrate and propane hydrate. The absorption of propane hydrate monotonically increases with frequency, similar to the case of ice, while THF hydrate has...

  10. The Collinear Resonance Ionization Spectroscopy (CRIS) experimental setup at CERN-ISOLDE

    Energy Technology Data Exchange (ETDEWEB)

    Cocolios, T.E., E-mail: Thomas.Elias.Cocolios@cern.ch [School of Physics and Astronomy, University of Manchester, Manchester M13 9PL (United Kingdom); ISOLDE, PH Department, CERN, CH-1211 Geneva-23 (Switzerland); Al Suradi, H.H. [University of Sharja, Sharja (United Arab Emirates); Billowes, J. [School of Physics and Astronomy, University of Manchester, Manchester M13 9PL (United Kingdom); Budinčević, I.; Groote, R.P. de; De Schepper, S. [Instituut voor Kern- en Stralingsfysika, KU Leuven, B-3001 Leuven (Belgium); Fedosseev, V.N. [EN Department, CERN, CH-1211 Geneva-23 (Switzerland); Flanagan, K.T. [School of Physics and Astronomy, University of Manchester, Manchester M13 9PL (United Kingdom); Franchoo, S. [Institut de Physique Nucléaire d’Orsay, F-91406 Orsay (France); Garcia Ruiz, R.F.; Heylen, H. [Instituut voor Kern- en Stralingsfysika, KU Leuven, B-3001 Leuven (Belgium); Le Blanc, F. [Institut de Physique Nucléaire d’Orsay, F-91406 Orsay (France); Lynch, K.M. [School of Physics and Astronomy, University of Manchester, Manchester M13 9PL (United Kingdom); ISOLDE, PH Department, CERN, CH-1211 Geneva-23 (Switzerland); Marsh, B.A. [EN Department, CERN, CH-1211 Geneva-23 (Switzerland); Mason, P.J.R. [Centre for Nuclear and Radiation Physics, University of Surrey, Guilford GU2 7XH (United Kingdom); Neyens, G.; Papuga, J. [Instituut voor Kern- en Stralingsfysika, KU Leuven, B-3001 Leuven (Belgium); Procter, T.J. [School of Physics and Astronomy, University of Manchester, Manchester M13 9PL (United Kingdom); Rajabali, M.M. [Instituut voor Kern- en Stralingsfysika, KU Leuven, B-3001 Leuven (Belgium); Rossel, R.E. [EN Department, CERN, CH-1211 Geneva-23 (Switzerland); Institut für Physik, Johannes Gutenberg Universität, D-55099 Mainz (Germany); and others

    2013-12-15

    Highlights: • CRIS has been performed successfully on francium isotopes at ISOLDE. • Efficiency >1% has been achieved, with background <0.001%. • The analysis shows scatter with literature values of ±0.7%. • Alpha-decay tagging of hyperfine spectrum components has been demonstrated. -- Abstract: The CRIS setup at CERN-ISOLDE is a laser spectroscopy experiment dedicated to the high-resolution study of the spin, hyperfine structure and isotope shift of radioactive nuclei with low production rates (a few per second). It combines the Doppler-free resolution of the in-flight collinear geometry with the high detection efficiency of resonant ionisation. A recent commissioning campaign has demonstrated a 1% experimental efficiency, and as low as a 0.001% non-resonant ionisation. The current status of the experiment and its recent achievements with beams of francium isotopes are reported. The first identified systematic effects are discussed.

  11. Frequency-comb-referenced singly-resonant OPO for sub-Doppler spectroscopy.

    Science.gov (United States)

    Ricciardi, I; De Tommasi, E; Maddaloni, P; Mosca, S; Rocco, A; Zondy, J-J; De Rosa, M; De Natale, P

    2012-04-09

    We present a widely-tunable, singly-resonant optical parametric oscillator, emitting more than 1 W between 2.7 and 4.2 μm, which is phase locked to a self-referenced frequency comb. Both pump and signal frequencies are directly phase-locked to the frequency comb of a NIR-emitting fs mode-locked fibre laser, linked, in turn, to the caesium primary standard. We estimate for the idler frequency a fractional Allan deviation of ∼ 3 × 10⁻¹²τ⁻½ between 1 and 200 s. To test the spectroscopic performance of the OPO, we carried out saturation spectroscopy of several transitions belonging to the ν1 rovibrational band of CH₃I, resolving their electronic quadrupole hyperfine structure, estimating a linewidth better than 200 kHz FWHM for the idler, and determining the absolute frequency of the hyperfine components with a 50-kHz-uncertainty.

  12. High-frequency pulsed ENDOR spectroscopy of the NV(-) centre in the commercial HPHT diamond.

    Science.gov (United States)

    Yavkin, B V; Mamin, G V; Orlinskii, S B

    2016-01-01

    This work reports direct 94GHz ENDOR spectroscopy of the (14)N nuclei in the NV(-) centre in single-crystal diamond. Roadmaps of ENDOR frequencies were measured and hyperfine/quadrupole interaction parameters were obtained, with AX,Y=-2.7MHz, AZ=-2.2MHz and P=-4.8MHz. The sign and value of each parameter was calculated using spin Hamiltonian matrix diagonalization, first and second order perturbation theory and confirmed experimentally. Magnetic field magnitude was measured by (13)C ENDOR signal with 0.02% precision or 0.5mT. The orientation of quadrupole, hyperfine and fine structure tensors are the same within error of experiment, g-factor is isotropic. Copyright © 2015 Elsevier Inc. All rights reserved.

  13. Collinear resonance ionization spectroscopy of radium ions

    CERN Multimedia

    We propose to study the neutron-deficient radium isotopes with high-resolution collinear resonance ionization spectroscopy. Probing the hyperfine structure of the $7{s}\\,^2\\!{S}\\!_{1/2}\\,\\rightarrow\\,7{p}\\,^{2}\\!{P}\\!_{1/2}$ and $7{s}\\,^{2}\\!{S}\\!_{1/2}\\,\\rightarrow\\,7{p}\\,^{2}\\!{P}\\!_{3/2}$ transitions in Ra II will provide atomic-structure measurements that have not been achieved for $^{{A}<208}$Ra. Measurement of the $7{s}\\,^{2}\\!{S}\\!_{1/2}\\,\\rightarrow\\,7{p}\\,^{2}\\!{P}\\!_{3/2}$ transition in $^{{A}<214}$Ra will allow the spectroscopic quadrupole moments to be directly measured for the first time. In addition, the technique will allow tentative spin assignments to be confirmed and the magnetic dipole moments measured for $^{\\textit{A}<208}$Ra. Measurement of the hyperfine structure (in particular the isotope shifts) of the neutron-deficient radium will provide information to further constrain the nuclear models away from the N=126 shell closure.

  14. Energy-Level Related Nuclear-Spin Effects and Super-Hyperfine Spectral Patterns: how Molecules do Self-Nmr

    Science.gov (United States)

    Harter, William; Mitchell, Justin

    2009-06-01

    At several points in his defining works on molecular spectroscopy, Herzberg notes that ``because nuclear moments ldots are so very slight ldots transitions between species ldots are very strictly forbiddenldots '' Herzberg's most recent statement of such selection rules pertained to spherical top spin-species. It has since been shown that spherical top species (as well as those of lower symmetry molecules) converge exponentially with momentum quanta J and K to degenerate level clusters wherein even ``very slight'' nuclear fields and moments cause pervasive resonance and total spin species mixing. Ultra-high resolution spectra of Borde, et .al and Pfister et .al shows how SF_6 and SiF_4 Fluorine nuclear spin levels rearrange from total-spin multiplets to NMR-like patterns as their superfine structure converges. Similar super-hyperfine effects are anticipated for lower symmetry molecules exhibiting converging superfine level-clusters. Examples include PH_3 molecules and asymmetric tops. Following this we consider models that treat nuclear spins as coupled rotors undergoing generalized Hund-case transitions from spin-lab-momentum coupling to various spin-rotor correlations. G. A. Herzberg, Electronic Spectra of Polyatomic Molecules, (Von Norstrand Rheinhold 1966) p. 246. W G. Harter and C. W Patterson, Phys. Rev. A 19, 2277 (1979) W. G. Harter, Phys. Rev. A 24, 192 (1981). Ch. J. Borde, J. Borde, Ch. Breant, Ch. Chardonnet, A. Van Lerberghe, and Ch. Salomon, in Laser Spectroscopy VII, T. W Hensch and Y. R. Shen, eds. (Springer-Verlag, Berlin, 1985). O. Pfister, F. Guernet, G. Charton, Ch. Chardonnet, F. Herlemont, and J. Legrand, J. Opt. Soc. Am. B 10, 1521 (1993). O. Pfister, Ch. Chardonnet, and Ch. J. Bordè, Phys. Rev. Lett. 76, 4516 (1996) S. N. Yurchenko, W. Thiel, S. Patchkovskii, and P. Jensen, Phys. Chem. Chem. Phys.7, 573 (2005)

  15. Hyperfine interactions and some thermomagnetic properties of amorphous FeZr(CrNbBCu alloys

    Directory of Open Access Journals (Sweden)

    Łukiewska Agnieszka

    2017-06-01

    Full Text Available In this research, we studied the magnetic phase transition by Mössbauer spectroscopy and using vibrating sample magnetometer for amorphous Fe86-xZr7CrxNb2Cu1B4 (x = 0 or 6 alloys in the as-quenched state and after accumulative annealing in the temperature range 600-750 K. The Mössbauer investigations were carried out at room and nitrogen temperatures. The Mössbauer spectra of the investigated alloys at room temperature are characteristic of amorphous paramagnets and have a form of asymmetric doublets. However, at nitrogen temperature, the alloys behave like ferromagnetic amorphous materials. The two components are distinguished in the spectrum recorded at both room and nitrogen temperatures. The low field component in the distribution of hyperfine field induction shifts towards higher field with the annealing temperature. It is assumed that during annealing at higher temperature, due to diffusion processes, the grains of α-Fe are created in the area corresponding to this component. Both investigated alloys show the invar effect and the decrease of hyperfine field induction after annealing at 600 K for 10 min is observed. It is accompanied by the lowering of Curie temperature.

  16. Hyperfine field distributions in disordered Mn2CoSn and Mn2NiSn ...

    Indian Academy of Sciences (India)

    Unknown

    Mössbauer studies using Sn-119 were carried out to investigate the hyperfine fields present at the Sn site in these alloys. The hyperfine field distribution in these alloys as well as X-ray studies point to the chemical disorder present in both alloys. Co-existence of a paramagnetic portion along with the magnetic hyperfine part.

  17. Kinetic models in spin chemistry. 1. The hyperfine interaction

    DEFF Research Database (Denmark)

    Mojaza, M.; Pedersen, J. B.

    2012-01-01

    Kinetic models for quantum systems are quite popular due to their simplicity, although they are difficult to justify. We show that the transformation from quantum to kinetic description can be done exactly for the hyperfine interaction of one nuclei with arbitrary spin; more spins are described...

  18. High-energy photoemission spectroscopy for investigating bulk electronic structures of strongly correlated systems

    Energy Technology Data Exchange (ETDEWEB)

    Sekiyama, Akira, E-mail: sekiyama@mp.es.osaka-u.ac.jp [Division of Materials Physics, Graduate School of Engineering Science, Osaka University, Toyonaka 560-8531, Osaka (Japan); SPring-8/RIKEN, Sayo 679-5148, Hyogo (Japan)

    2016-04-15

    Progress of high-energy photoemission spectroscopy for investigating the bulk electronic structures of strongly correlated electron systems is reviewed. High-resolution soft X-ray photoemission has opened the door for revealing the bulk strongly correlated spectral functions overcoming the surface contributions. More bulk-sensitive hard X-ray photoemission spectroscopy (HAXPES) enables us to study the electronic structure with negligible surface contribution. The recent development of the polarization-dependent HAXPES is also described in this short review.

  19. Hyperfine interactions in dilute Se doped Fe{sub x}Sb{sub 1−x} bulk alloy

    Energy Technology Data Exchange (ETDEWEB)

    Sarkar, Mitesh, E-mail: miteshsarkar-msu@yahoo.com; Agrawal, Naveen [The M. S. University of Baroda, Department of Physics (India); Chawda, Mukesh [Polytechnic, The M. S. University of Baroda, Department of Applied Physics (India)

    2016-12-15

    Hyperfine Interaction technique like Moessbauer spectroscopy is a very sensitive tool to study the local probe interactions in Iron doped alloys and compounds. We report here the Moessbauer study of the effect of Fe concentration variations in dilute magnetic semiconducting Se{sub 0.004}Fe{sub x}Sb{sub 1−x} alloys for x = 0.002, 0.004 and 0.008. The materials were characterized using X-ray diffraction technique (XRD), Fourier Transform Infra-red spectroscopy (FTIR), Neutron depolarization and Moessbauer spectroscopy. The FTIR result shows the semiconducting behavior of the alloys with band gap of 0.18 eV. From Moessbauer spectroscopy two magnetic sites (A and B) were observed. The value of hyperfine magnetic fields (HMF) of ∼ 308 kOe (site A) and 270 kOe (site B) was constant with increase in Fe concentration. A nonmagnetic interaction was also observed with quadrupole splitting (QS) of 1.26 mm/sec (site C) for x = 0.004 and x = 0.008. The Neutron depolarization studies indicate that the clusters of Fe or Fe based compounds having net magnetic moments with a size greater than 100 Å is absent.

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

    Science.gov (United States)

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

    2015-06-01

    Two specimens of copper ferrite, CuFe2O4, 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 (CuFeO2) phase that is completely absent in quenched sample. The hyperfine interaction parameters are highly influenced by heat treatment employed.

  1. Laser spectroscopy used in nuclear physics; La spectroscopie laser appliquee a la physique nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Le Blanc, F

    2001-04-05

    The study of nuclear shapes is a basic topic since it constitutes an excellent ground for testing and validating nuclear models. Measurements of the electron quadrupolar moment, of the nuclear charge radius and of the magnetic dipolar moment shed light on the nuclear deformation. Laser spectroscopy is a specific tool for such measurements, it is based on the interaction of the nucleus with the surrounding electron cloud (hyperfine structure), it is then an external approach of the shape of the nucleus whereas the classical nuclear spectroscopy ({alpha}, {beta} or {gamma}) gives information on the deformation from the inside of the nucleus. The author describes 2 techniques of laser spectroscopy: the colinear spectroscopy directly applied to a beam issued from an isotope separator and the resonant ionization spectroscopy linked with atom desorption that allows the study of particular nuclei. In order to illustrate both methods some effective measurements are presented: - the colinear spectroscopy has allowed the achievement of the complete description of the isomeric state (T = 31 years) of hafnium-178; - The experiment Complis has revealed an unexpected even-odd zigzag effect on very neutron-deficient platinum isotopes; and - the comparison of 2 isotopes of gold and platinum with their isomers has shown that the inversion of 2 levels of neutron, that was found out by nuclear spectroscopy, is in fact a consequence of a change in the nuclear shape. (A.C.)

  2. Structure Determination of Unknown Organic Liquids Using NMR and IR Spectroscopy: A General Chemistry Laboratory

    Science.gov (United States)

    Pavel, John T.; Hyde, Erin C.; Bruch, Martha D.

    2012-01-01

    This experiment introduced general chemistry students to the basic concepts of organic structures and to the power of spectroscopic methods for structure determination. Students employed a combination of IR and NMR spectroscopy to perform de novo structure determination of unknown alcohols, without being provided with a list of possible…

  3. Determining the Structure of Oxalate Anion Using Infrared and Raman Spectroscopy Coupled with Gaussian Calculations

    Science.gov (United States)

    Peterson, Karen I.; Pullman, David P.

    2016-01-01

    A laboratory project for the upper-division physical chemistry laboratory is described, and it combines IR and Raman spectroscopies with Gaussian electronic structure calculations to determine the structure of the oxalate anion in solid alkali oxalates and in aqueous solution. The oxalate anion has two limiting structures whose vibrational spectra…

  4. Mechanical Spectroscopy: Some Applications On Structural Changes And Relaxation Dynamics In Soft Matter

    Directory of Open Access Journals (Sweden)

    Wu Xuebang

    2015-09-01

    Full Text Available The general trend in soft matter is to study systems of increasing complexity covering a wide range in time and frequency. Mechanical spectroscopy is a powerful tool for understanding the structure and relaxation dynamics of these materials over a large temperature range and frequency scale. In this work, we collect a few recent applications using low-frequency mechanical spectroscopy for elucidating the structural changes and relaxation dynamics in soft matter, largely based on the author’s group. We illustrate the potential of mechanical spectroscopy with three kinds of soft materials: colloids, polymers and granular systems. Examples include structural changes in colloids, segmental relaxations in amorphous polymers, and resonant dissipation of grain chains in three-dimensional media. The present work shows that mechanical spectroscopy has been applied as a necessary and complementary tool to study the dynamics of such complex systems.

  5. Collinear laser spectroscopy of atomic cadmium

    CERN Document Server

    Frömmgen, Nadja; Bissell, Mark L.; Bieroń, Jacek; Blaum, Klaus; Cheal, Bradley; Flanagan, Kieran; Fritzsche, Stephan; Geppert, Christopher; Hammen, Michael; Kowalska, Magdalena; Kreim, Kim; Krieger, Andreas; Neugart, Rainer; Neyens, Gerda; Rajabali, Mustafa M.; Nörtershäuser, Wilfried; Papuga, Jasna; Yordanov, Deyan T.

    2015-01-01

    Hyperfine structure $A$ and $B$ factors of the atomic $5s\\,5p\\,\\; ^3\\rm{P}_2 \\rightarrow 5s\\,6s\\,\\; ^3\\rm{S}_1$ transition are determined from collinear laser spectroscopy data of $^{107-123}$Cd and $^{111m-123m}$Cd. Nuclear magnetic moments and electric quadrupole moments are extracted using reference dipole moments and calculated electric field gradients, respectively. The hyperfine structure anomaly for isotopes with $s_{1/2}$ and $d_{5/2}$ nuclear ground states and isomeric $h_{11/2}$ states is evaluated and a linear relationship is observed for all nuclear states except $s_{1/2}$. This corresponds to the Moskowitz-Lombardi rule that was established in the mercury region of the nuclear chart but in the case of cadmium the slope is distinctively smaller than for mercury. In total four atomic and ionic levels were analyzed and all of them exhibit a similar behaviour. The electric field gradient for the atomic $5s\\,5p\\,\\; ^3\\mathrm{P}_2$ level is derived from multi-configuration Dirac-Hartree-Fock calculatio...

  6. Structural dynamics in complex liquids studied with multidimensional vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tokmakoff, Andrei [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

    2013-08-31

    The development of new sustainable energy sources is linked to our understanding of the molecular properties of water and aqueous solutions. Energy conversion, storage, and transduction processes, particularly those that occur in biology, fuel cells, and batteries, make use of water for the purpose of moving energy in the form of charges and mediating the redox chemistry that allows this energy to be stored as and released from chemical bonds. To build our fundamental knowledge in this area, this project supports work in the Tokmakoff group to investigate the molecular dynamics of water’s hydrogen bond network, and how these dynamics influence its solutes and the mechanism of proton transport in water. To reach the goals of this grant, we developed experiments to observe molecular dynamics in water as directly as possible, using ultrafast multidimensional vibrational spectroscopy. We excite and probe broad vibrational resonances of water, molecular solutes, and protons in water. By correlating how molecules evolve from an initial excitation frequency to a final frequency, we can describe the underlying molecular dynamics. Theoretical modeling of the data with the help of computational spectroscopy coupled with molecular dynamics simulations provided the atomistic insight in these studies.

  7. Hyperfine splitting in simple ions for the search of the variation of fundamental constants

    Science.gov (United States)

    Oreshkina, Natalia S.; Cavaletto, Stefano M.; Michel, Niklas; Harman, Zoltán; Keitel, Christoph H.

    2017-09-01

    Numerous few-electron atomic systems are considered which can be used effectively for observing a potential variation of the fine-structure constant α and the electron-proton mass ratio me/mp . We examine optical magnetic dipole transitions between hyperfine-structure components in heavy highly charged H-like and Li-like ions with observably high sensitivity to a variation of α and me/mp . The experimental spectra of the proposed systems consist of a strong single line, which simplifies significantly the data analysis and shortens the necessary measurement time. Furthermore, we propose systems for an experimental test of the variation of quark masses and discuss the expected level of accuracy in assessing its limitations. Finally, we establish which constraints on the variation of these fundamental constants could be provided by measurements with a hyperfine-structure highly-charged-ion clock and some reference clock, showing that a significant improvement of the current limitations can be reached.

  8. ENDOR investigations of the Ce.sup.3+./sup. ions in YAG: Transferred hyperfine interaction with nearest aluminum ions

    Czech Academy of Sciences Publication Activity Database

    Azamat, Dmitry; Badalyan, A. G.; Feng, D.H.; Lančok, Ján; Jastrabík, Lubomír; Dejneka, Alexandr; Baranov, P. G.; Yakovlev, D.R.; Bayer, M.

    2017-01-01

    Roč. 122, č. 24 (2017), s. 1-3, č. článku 243903. ISSN 0021-8979 R&D Projects: GA MŠk LO1409; GA ČR GA16-22092S Institutional support: RVO:68378271 Keywords : laser materials * magnetic resonance imaging * electron nuclear double resonance * hyperfine structure Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.068, year: 2016

  9. Structural Analysis of Spiropyran Polimers using ATR Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Delgado Macui, R; Rojas Lopez, M; Gayou, V L; Orduna Diaz, A [Centro de Investigacion en BiotecnologIa Aplicada del IPN, San Juan de los Molinos km. 1.5 Tepetitla de Lardizabal, A.P. 90700, Tlaxcala (Mexico)

    2006-01-01

    We have used infrared spectroscopy in attenuated total reflection (ATR) mode to analyze the interactions between the polymeric base and solvent with a photochromic material (spyropiran). We used cellulose acetate as polymeric base and the spyropiran; 1,3,3 trimethyl indoline-5-nitro benzopyrane. Thin films with different weight concentrations of SP were deposited in the polymeric base. The infrared spectra show bands whose frequencies are associated to several molecular bondings. It was observed a decreasing in intensity of absorbance for C = O stretching mode of the acetate group at 1720 cm{sup -1} and for C = C stretching mode for the main chain at 823 and 982 cm{sup -1} both associated to the presence of SP in polymeric films.

  10. Heterogeneous ordered-disordered structure of the mesodomain in frozen sucrose-water solutions revealed by multiple electron paramagnetic resonance spectroscopies.

    Science.gov (United States)

    Chen, Hanlin; Sun, Li; Warncke, Kurt

    2013-04-02

    The microscopic structure of frozen aqueous sucrose solutions, over concentrations of 0-75% (w/v), is characterized by using multiple continuous-wave and pulsed electron paramagnetic resonance (EPR) spectroscopic and relaxation techniques and the paramagnetic spin probe, TEMPOL. The temperature dependence of the TEMPOL EPR line-shape anisotropy reveals a mobility transition, specified at 205 K in pure water and 255 ± 5 K for >1% (w/v) added sucrose. The transition temperature is >Tg, where Tg is the homogeneous water glass transition temperature, which shows that TEMPOL resides in the mesoscopic domain (mesodomain) at water-ice crystallite boundaries and that the mesodomain sucrose concentrations are comparable at >1% (w/v) added sucrose. Electron spin-echo envelope modulation (ESEEM) spectroscopy of TEMPOL-(2)H2-sucrose hyperfine interactions also indicates comparable sucrose concentrations in mesodomains at >1% (w/v) added sucrose. Electron spin-echo (ESE) detected longitudinal and phase memory relaxation times (T1 and TM, respectively) at 6 K indicate a general trend of increased mesodomain volume with added sucrose, in three stages: 1-15, 20-50, and >50% (w/v). The calibrated TEMPOL concentrations indicate that the mesodomain volume is less than the predicted maximally freeze-concentrated value [80 (w/w); 120% (w/v)], with transitions at 15-20% and 50% (w/v) starting sucrose. An ordered sucrose hydrate phase, which excludes TEMPOL, and a disordered, amorphous sucrose-water glass phase, in which TEMPOL resides, are proposed to compose a heterogeneous mesodomain. The results show that the ratio of ordered and disordered volume fractions in the mesodomain is exquisitely sensitive to the starting sucrose concentration.

  11. Probing the structure of a rotaxane with two-dimensional infrared spectroscopy.

    Science.gov (United States)

    Larsen, Olaf F A; Bodis, Pavol; Buma, Wybren Jan; Hannam, Jeffrey S; Leigh, David A; Woutersen, Sander

    2005-09-20

    Femtosecond 2D-IR spectroscopy has been used to study the structure of a [2]rotaxane composed of a benzylic amide macrocycle that is mechanically interlocked onto a succinamide-based thread. Both the macrocycle and the thread contain carbonyl groups, and by determining the coupling between the stretching modes of these groups from the cross-peaks in the 2D-IR spectrum, the structure of the macrocycle-thread system has been probed. Our results demonstrate that 2D-IR spectroscopy can be used to observe structural changes in molecular devices on a picosecond time scale.

  12. Experimental and ab initio study of the hyperfine parameters of ZnFe {sub 2}O{sub 4} with defects

    Energy Technology Data Exchange (ETDEWEB)

    Quintero, J. Melo; Salcedo Rodríguez, K. L.; Pasquevich, G. A.; Zélis, P. Mendoza; Stewart, S. J., E-mail: stewart@fisica.unlp.edu.ar; Rodríguez Torres, C. E.; Errico, L. A. [Universidad Nacional de La Plata, IFLP-CCT- La Plata-CONICET and Departamento de Física, Facultad de Ciencias Exactas, C. C. 67 (Argentina)

    2016-12-15

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

  13. Studies of Landé gJ-factors of singly ionized lanthanum by laser-induced fluorescence spectroscopy

    Science.gov (United States)

    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.

  14. A narrow-linewidth, frequency-stabilized OPO for sub-Doppler molecular spectroscopy around 3 μm

    Science.gov (United States)

    Ricciardi, Iolanda; De Tommasi, Eduardo; Maddaloni, Pasquale; Mosca, Simona; Rocco, Alessandra; Zondy, Jean-Jacques; De Rosa, Maurizio; De Natale, Paolo

    2012-06-01

    We present a widely-tunable, singly-resonant optical parametric oscillator, emitting more than 1 W in the region between 2.7 and 4.2 μm. Two configurations have been studied in order to improve the frequency stability and the linewidth of the OPO emission. First, we stabilized the signal frequency to a high-finesse Fabry-Perot cavity. Then, we locked both pump and signal frequency to the frequency comb generated by a NIR fs mode-locked fibre laser, linked to the caesium primary standard. With this last configuration we carried out saturation spectroscopy of several transitions belonging to the ν1 rovibrational band of CH3I, resolving their electronic quadrupole hyperfine structure, and determining the absolute frequency of the hyperfine components with a 50-kHz-uncertainty. An upper limit for the idler linewidth has been estimated as 200 kHz FWHM.

  15. Communication: interfacial water structure revealed by ultrafast two-dimensional surface vibrational spectroscopy

    NARCIS (Netherlands)

    Zhang, Z.; Piatkowski, L.; Bakker, H.J.; Bonn, M.

    2011-01-01

    Knowledge of the interfacial water structure is essential for a basic understanding of the many environmental, technological, and biophysical systems in which aqueous interfaces appear. Using ultrafast two-dimensional surface-specific vibrational spectroscopy we show that the structure of heavy

  16. Study of structure and spectroscopy of water-hydroxide ion clusters ...

    Indian Academy of Sciences (India)

    In this paper, we explore the use of stochastic optimizer, namely simulated annealing (SA) followed by density function theory (DFT)-based strategy for evaluating the structure and infrared spectroscopy of (H2O) OH− clusters where = 1-6. We have shown that the use of SA can generate both global and local structures of ...

  17. Differences of the {sup 57}Fe hyperfine parameters in both oxyhemoglobin and spleen from normal human and patient with primary myelofibrosis

    Energy Technology Data Exchange (ETDEWEB)

    Oshtrakh, M. I., E-mail: oshtrakh@mail.utnet.ru; Alenkina, I. V. [Ural Federal University, Department of Physical Techniques and Devices for Quality Control, Institute of Physics and Technology (Russian Federation); Vinogradov, A. V.; Konstantinova, T. S. [Ural State Medical Academy (Russian Federation); Semionkin, V. A. [Ural Federal University, Department of Physical Techniques and Devices for Quality Control, Institute of Physics and Technology (Russian Federation)

    2013-05-15

    Study of oxyhemoglobin in red blood cells and spleen tissues from normal human and patient with primary myelofibrosis was carried out using Moessbauer spectroscopy with a high velocity resolution. The {sup 57}Fe hyperfine parameters were evaluated and small variations in quadrupole splitting were revealed for both normal human and patient's oxyhemoglobin and both normal human and patient's spleen.

  18. Electron spin dynamics due to hyperfine coupling in quantum dots

    Science.gov (United States)

    Woods, L. M.; Reinecke, T. L.; Rajagopal, A. K.

    2008-02-01

    The dynamics of spins in semiconductor quantum dots often is controlled by their hyperfine coupling to nuclear spins. We develop a straightforward and efficient approach to describe the dynamics and the effective decoherence of the electron spins due to hyperfine coupling in realistic quantum dots. Systems with a large number of nuclei and an arbitrary initial nuclear polarization for which the number of nuclei initially flipped over is much less than the total number of nuclei are treated. This treatment employs a pole approximation within a Schrödinger equation of motion for the state of the coupled electron and nuclear spin system, and it allows us to treat systems with arbitrary initial conditions. We find that typical time scales for the effective spin decoherence are on the order of tens of microseconds.

  19. The first direct measurement of the hyperfine splitting in positronium

    Energy Technology Data Exchange (ETDEWEB)

    Suehara, T; Ishida, A; Namba, T; Asai, S; Kobayashi, T [Department of Physics and ICEPP, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 33-0033 (Japan); Saitot, H [Institute of Physics, University of Tokyo, 3-8-1 Komaba, Meguro-ku, Tokyo, 153-8902 (Japan); Yoshida, M [High Energy Accelerator Research Organization (KEK), 1-1 Oho, Tsukuba, Ibaraki, 305-0801 (Japan); Idehara, T; Ogawa, I; Kobayashi, S [FIR Center, University of Fukui, 3-9-1 Bunkyo, Fukui, 910-8507 (Japan); Sabchevski, S, E-mail: suehara@icepp.s.u-tokyo.ac.j [Bulgarian Academy of Science, 1, 15 Noemvri Str., 1040 Sofia (Bulgaria)

    2009-03-01

    Positronium is an ideal system for the research of the QED. The hyperfine splitting of positronium (Ps-HFS) is sensitive to the new physics beyond the Standard Model via a vacuum oscillation. Previous experimental results of the Ps-HFS show 3.5 {sigma} discrepancy from the QED calculation, and it might be caused by uncertainties of the indirect method with static magnetic field and a few GHz RF. We developed a new direct measurement system of the Ps-HFS without static magnetic field, using a sub-THz gyrotron and a quasi-optical Fabry-Perot cavity. Status (hopefully the first result) of the direct positronium hyperfine transition observation will be presented.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2006-03-01

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

  1. Rotational spectroscopy and molecular structure of the 1-chloro-1-fluoroethylene-acetylene complex.

    Science.gov (United States)

    Leung, Helen O; Marshall, Mark D; Grimes, David D

    2011-01-21

    Guided by ab initio calculations, Fourier transform microwave spectra in the 6-21 GHz region are obtained for seven isotopomers of the complex formed between 1-chloro-1-fluoroethylene and acetylene. These include the four possible combinations of (35)Cl- and (37)Cl-containing CH(2)CClF with the most abundant acetylene isotopic modification, HCCH, and its H(13)C(13)CH analogue, as well as three singly substituted deuterated isotopomers. Analysis of the spectra determines the rotational constants and additionally, the complete chlorine quadrupole hyperfine coupling tensors in both the inertial and principal electric field gradient axis systems, and where appropriate, the diagonal components of the deuterium quadrupole coupling tensors. The inertial information contained in the rotational constants provides the structure for CH(2)CClF-HCCH: a primary, hydrogen bonding interaction existing between the HCCH donor and the F atom acceptor on the 1-chloro-1-fluoroethylene moiety, while a secondary interaction occurs between the acetylenic bond on the HCCH molecule and the H atom cis to the hydrogen-bonded F atom on the substituted ethylene, which causes the hydrogen bond to deviate from linearity. This is similar to the structure obtained for 1,1-difluoroethylene-HCCH [H. O. Leung and M. D. Marshall, J. Chem. Phys. 126, 154301 (2006)], and indeed, to within experimental uncertainty, the intermolecular interactions in CH(2)CClF-HCCH and its 1,1-difluoroethylene counterpart are practically indistinguishable, even though ab initio calculations at the MP2∕6-311G++(2d, 2p) level suggest that the former complex is more strongly bound.

  2. Dephasing and hyperfine interaction in carbon nanotubes double quantum dots

    DEFF Research Database (Denmark)

    Reynoso, Andres Alejandro; Flensberg, Karsten

    2012-01-01

    We study theoretically the return probability experiment, which is used to measure the dephasing time T-2*, in a double quantum dot (DQD) in semiconducting carbon nanotubes with spin-orbit coupling and disorder-induced valley mixing. Dephasing is due to hyperfine interaction with the spins of the C...... with these for DQDs in clean nanotubes, whereas the disorder effect is always relevant when the magnetic field is perpendicular to the nanotube axis....

  3. G-quadruplex secondary structure from circular dichroism spectroscopy.

    Science.gov (United States)

    Del Villar-Guerra, Rafael; Trent, John O; Chaires, Jonathan B

    2017-10-26

    A curated library of circular dichroism spectra of 23 G-quadruplexes of known structure was built and analyzed. The goal of this study was to use this reference library to develop an algorithm to derive quantitative estimates of the secondary structure content of quadruplexes from their experimental CD spectra. Principal component analysis and singular value decomposition were used to characterize the reference spectral library. CD spectra were successfully fit to obtain estimates of the amounts of base steps in anti-anti, syn-anti or anti-syn conformations, in diagonal or lateral loops or in other conformations. The results show that CD spectra of nucleic acids can be analyzed to obtain quantitative structural information about secondary structure content in an analogous way to methods used to analyze protein CD spectra. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Hyperfine-interaction-driven suppression of quantum tunneling at zero field in a holmium(III) single-ion magnet

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Yan-Cong; Liu, Jun-Liang; Chen, Xiao-Ming; Tong, Ming-Liang [Key Lab. of Bioinorganic and Synthetic Chemistry of Ministry of Education, School of Chemistry, Sun Yat-Sen Univ., Guangzhou (China); Wernsdorfer, Wolfgang [Institut Neel, CNRS and Universite Joseph Fournier, Grenoble (France); Institute of Nanotechnology, Karlsruhe Institute of Technology (Germany); Physikalisches Institut, Karlsruhe Institute of Technology (Germany); Liu, Dan; Chibotaru, Liviu F. [Theory of Nanomaterials Group and INPAC-Institute of Nanoscale Physics and Chemistry, Katholieke Universiteit Leuven (Belgium)

    2017-04-24

    An extremely rare non-Kramers holmium(III) single-ion magnet (SIM) is reported to be stabilized in the pentagonal-bipyramidal geometry by a phosphine oxide with a high energy barrier of 237(4) cm{sup -1}. The suppression of the quantum tunneling of magnetization (QTM) at zero field and the hyperfine structures originating from field-induced QTMs can be observed even from the field-dependent alternating-current magnetic susceptibility in addition to single-crystal hysteresis loops. These dramatic dynamics were attributed to the combination of the favorable crystal-field environment and the hyperfine interactions arising from {sup 165}Ho (I=7/2) with a natural abundance of 100 %. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. UV-Vis spectroscopy of tyrosine side-groups in studies of protein structure. Part 1: basic principles and properties of tyrosine chromophore.

    Science.gov (United States)

    Antosiewicz, Jan M; Shugar, David

    2016-06-01

    Spectroscopic properties of tyrosine residues may be employed in structural studies of proteins. Here we discuss several different types of UV-Vis spectroscopy, like normal, difference and second-derivative UV absorption spectroscopy, fluorescence spectroscopy, linear and circular dichroism spectroscopy, and Raman spectroscopy, and corresponding optical properties of the tyrosine chromophore, phenol, which are used to study protein structure.

  6. Hyperfine interaction measurements in biological compounds: the case of hydroxyapatite; Medidas de interacoes hiperfinas em compostos biologicos: o caso da hidroxiapatita

    Energy Technology Data Exchange (ETDEWEB)

    Leite Neto, Osmar Flavio da Silveira

    2014-07-01

    The use o nanoparticles in current medicine are under intense investigation. The possible advantages proposed by these systems are very impressive and the results may be quite schemer. In this scenario, the association of nanoparticles with radioactive materials (radionuclide) may be the most important step since the discovery of radioactive for nuclear medicine and radiopharmacy, especially for cancer targeting and therapy. The hyperfine interaction of the nuclear probe {sup 111}Cd in the Hydroxyapatite compounds has been investigated by perturbed angular correlation (PAC) spectroscopy in room temperature for the hydroxyapatite made in the temperatures of 90°C, 35°C and with Ho doped, both thermalized and not. The thermalized samples were heated to T= 1273 K for 6 h. The {sup 111}Cd was broadcast in the structure of the material by diffusion, closing in quartz tubes were heated – together with the radioactive PAC probe {sup 111}In/{sup 111}Cd to T = 1073 K for 12 h. In not thermalized samples the PAC spectra indicate a distribution of frequency, but in the thermalized samples, the PAC spectra shows the presence of β-tri calcium phosphate in the structure of this kind of Hydroxyapatite. (author)

  7. Ultrafast Raman Spectroscopy as a Probe of Local Structure and Dynamics in Photoexcited Conjugated Materials.

    Science.gov (United States)

    Bragg, Arthur E; Yu, Wenjian; Zhou, Jiawang; Magnanelli, Timothy

    2016-10-06

    An important challenge in the study of conjugated organic materials is to relate the properties of transient states underlying macroscopic material responses directly with intra- and intermolecular structure. We discuss recent efforts using the vibrational sensitivity of time-resolved Raman spectroscopy to interrogate structural properties of transient excited and charge-separated states in conjugated oligomers and polymers in order to relate them to molecular conformations and material microstructures. We focus on recent work with excited-state Raman spectroscopy that provides mode-specific signatures of structural relaxation in oligo- and polythiophenes, examination of structural heterogeneities associated with exciton localization in different structural motifs of amorphous polymers, and interrogation of correlations between microstructure and properties and dynamics of charge-separated states within polymer aggregates. On the basis of these recent efforts, we provide an outlook for further applying this method to elucidate relationships between the structure and properties of transient states and the photoresponses of conjugated materials.

  8. Resolving molecular vibronic structure using high-sensitivity two-dimensional electronic spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Bizimana, Laurie A.; Brazard, Johanna; Carbery, William P.; Gellen, Tobias; Turner, Daniel B., E-mail: dturner@nyu.edu [Department of Chemistry, New York University, 100 Washington Square East, New York, New York 10003 (United States)

    2015-10-28

    Coherent multidimensional optical spectroscopy is an emerging technique for resolving structure and ultrafast dynamics of molecules, proteins, semiconductors, and other materials. A current challenge is the quality of kinetics that are examined as a function of waiting time. Inspired by noise-suppression methods of transient absorption, here we incorporate shot-by-shot acquisitions and balanced detection into coherent multidimensional optical spectroscopy. We demonstrate that implementing noise-suppression methods in two-dimensional electronic spectroscopy not only improves the quality of features in individual spectra but also increases the sensitivity to ultrafast time-dependent changes in the spectral features. Measurements on cresyl violet perchlorate are consistent with the vibronic pattern predicted by theoretical models of a highly displaced harmonic oscillator. The noise-suppression methods should benefit research into coherent electronic dynamics, and they can be adapted to multidimensional spectroscopies across the infrared and ultraviolet frequency ranges.

  9. Resolving molecular vibronic structure using high-sensitivity two-dimensional electronic spectroscopy.

    Science.gov (United States)

    Bizimana, Laurie A; Brazard, Johanna; Carbery, William P; Gellen, Tobias; Turner, Daniel B

    2015-10-28

    Coherent multidimensional optical spectroscopy is an emerging technique for resolving structure and ultrafast dynamics of molecules, proteins, semiconductors, and other materials. A current challenge is the quality of kinetics that are examined as a function of waiting time. Inspired by noise-suppression methods of transient absorption, here we incorporate shot-by-shot acquisitions and balanced detection into coherent multidimensional optical spectroscopy. We demonstrate that implementing noise-suppression methods in two-dimensional electronic spectroscopy not only improves the quality of features in individual spectra but also increases the sensitivity to ultrafast time-dependent changes in the spectral features. Measurements on cresyl violet perchlorate are consistent with the vibronic pattern predicted by theoretical models of a highly displaced harmonic oscillator. The noise-suppression methods should benefit research into coherent electronic dynamics, and they can be adapted to multidimensional spectroscopies across the infrared and ultraviolet frequency ranges.

  10. Structure stability and spectroscopy of metal clusters. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    1993-06-01

    Theory based on self-consistent field-linear combinations of atomic orbitals-molecular orbital theory was applied to clusters. Four areas were covered: electronic structure, equilibrium geometries, and stability of charged clusters, interaction of metal clusters with H and halogen atoms, thermal stability of isolated clusters, and stability and optical properties of hetero-atomic clusters. (DLC)

  11. Structure, spectroscopy, and microscopic model of tubular carbocyanine dye aggregates

    NARCIS (Netherlands)

    Didraga, C; Pugzlys, A; Hania, PR; von Berlepsch, H; Duppen, K; Knoester, J; Pugžlys, Audrius

    2004-01-01

    Self-assembled cylindrical aggregates of amphiphilic carbocyanine dye molecules are interesting candidates for synthetic light-harvesting systems and electronic energy transport wires. To be able to optimize the properties of such systems, detailed information on the molecular structure as well as

  12. Light-Induced Structures in Attosecond Transient Absorption Spectroscopy of Molecules

    CERN Document Server

    Bækhøj, Jens E

    2015-01-01

    The nature of light-induced structures in attosecond transient absorption spectroscopy of molecular systems is investigated theoretically. It is shown how nuclear dynamics affect these structures. We find that a theoretical three-surface model captures the main characteristics in the calculated spectra. Based on this model, nuclear dynamics is divided into different categories, each category having unique signatures in the absorption spectra. Finally, we discuss the possibility for experimental observation of light-induced structures in molecules.

  13. Applications of Structural Mass Spectrometry to Metabolomics: Clarifying Bond Specific Spectral Signatures with Isotope Edited Spectroscopy

    Science.gov (United States)

    Gorlova, Olga; Wolke, Conrad T.; Fournier, Joseph; Colvin, Sean; Johnson, Mark; Miller, Scott

    2015-06-01

    Comprehensive FTIR, MS/MS and NMR of pharmaceuticals are generally readily available but characterization of their metabolites has been an obstacle. Atorvastatin is a statin drug responsible for the maintenance of cholesterol in the body. Diovan is an angiostensin receptor antagonist used to treat high blood pressure and congestive heart failure. The field of metabolomics, however, is struggling to obtain the identity of their structures. We implement mass spectrometry with cryogenic ion spectroscopy to study gaseous ions of the desired metabolites which, in combination, not only identify the mass of the metabolite but also elucidate their structures through isotope-specific infrared spectroscopy.

  14. Hyperfine interactions in nanocrystallized NANOPERM-type metallic glass containing Mo

    Energy Technology Data Exchange (ETDEWEB)

    Cesnek, M., E-mail: martin.cesnek@fjfi.cvut.cz [Czech Technical University in Prague, Department of Nuclear Reactors, Faculty of Nuclear Science and Physical Engineering (Czech Republic); Kubániová, D.; Kohout, J.; Křišťan, P.; Štěpánková, H.; Závěta, K. [Charles University, Department of Low Temperature Physics, Faculty of Mathematics and Physics (Czech Republic); Lančok, A. [Institute of Inorganic Chemistry AS CR (Czech Republic); Štefánik, M.; Miglierini, M. [Czech Technical University in Prague, Department of Nuclear Reactors, Faculty of Nuclear Science and Physical Engineering (Czech Republic)

    2016-12-15

    NANOPERM-type alloy with chemical composition Fe{sub 76}Mo{sub 8}CuB{sub 15} was studied by combination of {sup 57}Fe Mössbauer spectroscopy and {sup 57}Fe({sup 10}B, {sup 11}B) nuclear magnetic resonance in order to determine distribution of hyperfine magnetic fields and evolution of relative concentration of Fe-containing crystalline phases within the surface layer and the volume of the nanocrystallized ribbons with annealing temperature. Differential scanning calorimetry revealed two crystallization stages at T{sub x1} ∼ 510 {sup ∘}C and T{sub x2} ∼ 640 {sup ∘}C, connected to precipitation of α-Fe and Fe(Mo,B) nanocrystals, respectively. The amorphous and partially crystalline state was obtained by annealing at several temperatures in the range 510-650 {sup ∘}C. The combination of conversion electron (CEMS) and transmission Mössbauer spectrometry (TMS) showed that annealing induces crystallization starting from both surfaces of the ribbons. For the as-quenched sample, scanning electron microscopy (SEM) and CEMS revealed significant differences in the “air” and “wheel” sides of the ribbons, crystallites were preferentially formed at the latter. While SEM micrographs of annealed samples showed various mean diameters of the crystals at opposite sides of the ribbons, the amounts of crystalline volume derived from the CEMS spectra approximately equaled. Mössbauer spectra of annealed samples contained narrow sextet ascribed to crystalline α-Fe phase, three sextets with distribution of hyperfine field assigned to the interface regions of the nanocrystals and the contribution of the amorphous phases. In-field TMS performed at 4.2 K with magnetic moments aligned by external magnetic field enabled to properly determine in particular the contribution of the amorphous phases in the samples. Resulting distributions of the hyperfine fields were compared with {sup 57}Fe({sup 10}B, {sup 11}B) nuclear magnetic resonance (NMR) spectra.

  15. Structural investigation of a high-affinity MnII binding site in the hammerhead ribozyme by EPR spectroscopy and DFT calculations. Effects of neomycin B on metal-ion binding.

    Science.gov (United States)

    Schiemann, Olav; Fritscher, Jörg; Kisseleva, Natalja; Sigurdsson, Snorri Th; Prisner, Thomas F

    2003-10-06

    Electron paramagnetic resonance spectroscopy and density functional theory methods were used to study the structure of a single, high-affinity Mn(II) binding site in the hammerhead ribozyme. This binding site exhibits a dissociation constant Ke of 4.4 microM in buffer solutions containing 1 M NaCl, as shown by titrations monitored by continuous wave (cw) EPR. A combination of electron spin echo envelope modulation (ESEEM) and hyperfine sublevel correlation (HYSCORE) experiments revealed that the paramagnetic manganese(II) ion in this binding site is coupled to a single nitrogen atom with a quadrupole coupling constant kappa of 0.7 MHz, an asymmetry parameter eta of 0.4, and an isotropic hyperfine coupling constant of Aiso(14N)=2.3 MHz. All three EPR parameters are sensitive to the arrangement of the Mn(II) ligand sphere and can therefore be used to determine the structure of the binding site. A possible location for this binding site may be at the G10.1, A9 site found to be occupied by Mn(II) in crystals (MacKay et al., Nature 1994, 372, 68 and Scott et al., Science 1996, 274, 2065). To determine whether the structure of the binding site is the same in frozen solution, we performed DFT calculations for the EPR parameters, based on the structure of the Mn(II) site in the crystal. Computations with the BHPW91 density function in combination with a 9s7p4d basis set for the manganese(II) center and the Iglo-II basis set for all other atoms yielded values of kappa(14N)=+0.80 MHz, eta=0.324, and Aiso(14N)=+2.7 MHz, in excellent agreement with the experimentally obtained EPR parameters, which suggests that the binding site found in the crystal and in frozen solution are the same. In addition, we demonstrated by EPR that Mn(II) is released from this site upon binding of the aminoglycoside antibiotic neomycin B (Kd=1.2 microM) to the hammerhead ribozyme. Neomycin B has previously been shown to inhibit the catalytic activity of this ribozyme (Uhlenbeck et al., Biochemistry

  16. Moessbauer spectroscopy of Co{sub 2}Mn{sub 1-x}Fe{sub x}Al

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Verena; Fecher, Gerhard H.; Balke, Benjamin; Ksenofontov, Vadim; Felser, Claudia [Institute of Inorganic and Analytical Chemistry, Johannes Gutenberg - University, Mainz (Germany)

    2008-07-01

    Heusler compounds have been recognized as suitable materials for magneto-electronics. The Co{sub 2} based compounds are of special interest for applications as they exhibit a wide range of magnetic properties and Curie temperatures up to 1100 K. In this work solid solutions of Co{sub 2}Mn{sub 1-x}Fe{sub x}Al with x=0, 0.1,..,1 were prepared by arc melting and annealed for 7 days at 800 C. The structure was characterized by XRD and a single B2 phase was found over the entire range of compositions. The magnetic properties were measured with a SQUID magnetometer revealing that the moments are higher than expected for half-metallic ferromagnetism. The local environment and hyperfine magnetic fields of the iron atoms were studied by {sup 57}Fe Moessbauer spectroscopy in transmission geometry at room temperature for Co{sub 2}Mn{sub 1-x}Fe{sub x}Al samples with x=0.2..1. The obtained spectra are explained by hyperfine magnetic field distributions implying 7 contributions with different values and line widths in agreement with the local structure in the cubic lattice. A shift of the relative intensities of the seven hyperfine magnetic fields is explained by the appearance of an additional ordered portion with L2{sub 1} structure for samples with Fe concentrations of x>0.7 not being detected by XRD.

  17. Controlling the Rotational and Hyperfine State of Ultracold $^{87}$Rb$^{133}$Cs Molecules

    CERN Document Server

    Gregory, Philip D; Hutson, Jeremy M; Cornish, Simon L

    2016-01-01

    We demonstrate coherent control of both the rotational and hyperfine state of ultracold, chemically stable $^{87}$Rb$^{133}$Cs molecules with external microwave ?fields. We create a sample of ~2000 molecules in the lowest hyperfine level of the rovibronic ground state N = 0. We measure the transition frequencies to 8 different hyperfine levels of the N = 1 state at two magnetic fields ~23 G apart. We determine accurate values of rotational and hyperfine coupling constants that agree well with previous calculations. We observe Rabi oscillations on each transition, allowing complete population transfer to a selected hyperfine level of N = 1. Subsequent application of a second microwave pulse allows transfer of molecules back to a different hyperfine level of N = 0.

  18. Watching Proteins Wiggle: Mapping Structures with Two-Dimensional Infrared Spectroscopy.

    Science.gov (United States)

    Ghosh, Ayanjeet; Ostrander, Joshua S; Zanni, Martin T

    2017-08-23

    Proteins exhibit structural fluctuations over decades of time scales. From the picosecond side chain motions to aggregates that form over the course of minutes, characterizing protein structure over these vast lengths of time is important to understanding their function. In the past 15 years, two-dimensional infrared spectroscopy (2D IR) has been established as a versatile tool that can uniquely probe proteins structures on many time scales. In this review, we present some of the basic principles behind 2D IR and show how they have, and can, impact the field of protein biophysics. We highlight experiments in which 2D IR spectroscopy has provided structural and dynamical data that would be difficult to obtain with more standard structural biology techniques. We also highlight technological developments in 2D IR that continue to expand the scope of scientific problems that can be accessed in the biomedical sciences.

  19. The Collinear Resonance Ionization Spectroscopy (CRIS) experimental setup at CERN-ISOLDE

    Science.gov (United States)

    Cocolios, T. E.; Al Suradi, H. H.; Billowes, J.; Budinčević, I.; de Groote, R. P.; De Schepper, S.; Fedosseev, V. N.; Flanagan, K. T.; Franchoo, S.; Garcia Ruiz, R. F.; Heylen, H.; Le Blanc, F.; Lynch, K. M.; Marsh, B. A.; Mason, P. J. R.; Neyens, G.; Papuga, J.; Procter, T. J.; Rajabali, M. M.; Rossel, R. E.; Rothe, S.; Simpson, G. S.; Smith, A. J.; Strashnov, I.; Stroke, H. H.; Verney, D.; Walker, P. M.; Wendt, K. D. A.; Wood, R. T.

    2013-12-01

    The CRIS setup at CERN-ISOLDE is a laser spectroscopy experiment dedicated to the high-resolution study of the spin, hyperfine structure and isotope shift of radioactive nuclei with low production rates (a few per second). It combines the Doppler-free resolution of the in-flight collinear geometry with the high detection efficiency of resonant ionisation. A recent commissioning campaign has demonstrated a 1% experimental efficiency, and as low as a 0.001% non-resonant ionisation. The current status of the experiment and its recent achievements with beams of francium isotopes are reported. The first identified systematic effects are discussed.

  20. Computation of hyperfine tensors for dinuclear Mn(III) Mn(IV) complexes by broken-symmetry approaches: anisotropy transfer induced by local zero-field splitting.

    Science.gov (United States)

    Schraut, Johannes; Arbuznikov, Alexei V; Schinzel, Sandra; Kaupp, Martin

    2011-12-09

    Based on broken-symmetry density functional calculations, the (55)Mn hyperfine tensors of a series of exchange-coupled, mixed-valence, dinuclear Mn(III) Mn(IV) complexes have been computed. We go beyond previous quantum chemical work by fully including the effects of local zero-field splitting (ZFS) interactions in the spin projection, following the first-order perturbation formalism of Sage et al. [J. Am. Chem. Soc. 1989, 111, 7239]. This allows the ZFS-induced transfer of hyperfine anisotropy from the Mn(III) site to the Mn(IV) site to be described with full consideration of the orientations of local hyperfine and ZFS tensors. After scaling to correct for systematic deficiencies in the quantum chemically computed local ZFS tensors, good agreement with experimental (55)Mn anisotropies at the Mn(IV) site is obtained. The hyperfine coupling anisotropies on the Mn(III) site depend sensitively on structural distortions for a d(4) ion. The latter are neither fully reproduced by using a DFT-optimized coordination environment nor by using experimental structures. For very small exchange-coupling constants, the perturbation treatment breaks down and a dramatic sensitivity to the scaling of the local ZFS tensors is observed. These results are discussed with respect to ongoing work to elucidate the structure of the oxygen-evolving complex of photosystem II by analysis of the EPR spectra. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Exchange variation of hyperfine characteristics of tetrameric [Mn 3(III)Mn(IV)] and [Mn 3(IV)Mn(III)] clusters

    Science.gov (United States)

    Belinskii, M. I.

    1994-12-01

    The dependences of the cluster g-factor, the effective hyperfine constants Ai and the hyperfine structure of the EPR signal on the exchange interaction were studied for the [Mn 3(III)Mn(IV)] and [Mn 3(IV)Mn(III)] clusters - possible prototypes of the Mn center of Photosystem II in the S 2 state. The mixing of the states with different S12 intermediate spins in the Heisenberg model HB = -2[ J12s1s2 + Jα( s1s3 + s1s4) + Jβ( s2s3 + s2s4) + J34s3s4] leads to essential exchange modification of the expectation values for each manganese ion. The exchange dependence of the Ki = / coefficients results in the exchange modification and reduction of the cluster g-factor. The / variations control also the values and signs of the effective hyperfine constants Ai. The Ai( Jtm) exchange dependences for the S = 1/2 ground state of the [Mn 3(III)Mn(IV)] and [Mn 3(IV)Mn(III)] clusters with complex structures were obtained in the framework of the general Heisenberg model of tetramer. The calculated hyperfine structures show a strong dependence on the total spin, intermediate spins and on the variation of the Heisenberg exchange parameters.

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

    Science.gov (United States)

    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.

  3. Structure of potassium isotopes studied with collinear laser spectroscopy

    CERN Document Server

    AUTHOR|(CDS)2082445

    By exploring the structure of different nuclei, one can learn about the interaction between the nucleons, their building blocks. In this field of research, there is a strong interplay between experiment and theory. In particular, theory has a crucial role in the interpretation of the experimental results, while new experimental results provide testing ground and directions for theorists. In the light- and mid-mass regions of the nuclear chart, the shell model is very successful and widely used for calculations of the ground- as well as excited- states properties. It is based on associated larger energy gaps between single particle energy levels for isotopes with certain proton (Z) and neutron (N) numbers, which are called "magic numbers". It was believed that these numbers (8, 20, 28, ...) are preserved for all nuclei throughout the nuclear chart. However, during the last decades studies of the isotopes with an unbalanced number of protons and neutrons revealed that in these isotopes the shell gaps could chan...

  4. Imaging spectroscopy of solar radio burst fine structures.

    Science.gov (United States)

    Kontar, E P; Yu, S; Kuznetsov, A A; Emslie, A G; Alcock, B; Jeffrey, N L S; Melnik, V N; Bian, N H; Subramanian, P

    2017-11-15

    Solar radio observations provide a unique diagnostic of the outer solar atmosphere. However, the inhomogeneous turbulent corona strongly affects the propagation of the emitted radio waves, so decoupling the intrinsic properties of the emitting source from the effects of radio wave propagation has long been a major challenge in solar physics. Here we report quantitative spatial and frequency characterization of solar radio burst fine structures observed with the Low Frequency Array, an instrument with high-time resolution that also permits imaging at scales much shorter than those corresponding to radio wave propagation in the corona. The observations demonstrate that radio wave propagation effects, and not the properties of the intrinsic emission source, dominate the observed spatial characteristics of radio burst images. These results permit more accurate estimates of source brightness temperatures, and open opportunities for quantitative study of the mechanisms that create the turbulent coronal medium through which the emitted radiation propagates.

  5. High energy photoelectron spectroscopy in basic and applied science: Bulk and interface electronic structure

    Energy Technology Data Exchange (ETDEWEB)

    Knut, Ronny; Lindblad, Rebecka [Department of Physics and Astronomy, Uppsala University, SE-751 21 Uppsala (Sweden); Gorgoi, Mihaela [Helmholtz Zentrum Berlin für Materialien und Energie GmbH, Albert-Einstein-Str. 15, 12489 Berlin (Germany); Rensmo, Håkan [Department of Physics and Astronomy, Uppsala University, SE-751 21 Uppsala (Sweden); Karis, Olof, E-mail: olof.karis@physics.uu.se [Department of Physics and Astronomy, Uppsala University, SE-751 21 Uppsala (Sweden)

    2013-10-15

    Highlights: •We demonstrate how hard X-ray photoelectron spectroscopy can be used to investigate interface properties of multilayers. •By combining HAXPES and statistical methods we are able to provide quantitative analysis of the interface diffusion process. •We show how photoionization cross sections can be used to map partial density of states contributions to valence states. •We use HAXPES to provide insight into the valence electronic structure of e.g. multiferroics and dye-sensitized solar cells. -- Abstract: With the access of new high-performance electron spectrometers capable of analyzing electron energies up to the order of 10 keV, the interest for photoelectron spectroscopy has grown and many new applications of the technique in areas where electron spectroscopies were considered to have limited use have been demonstrated over the last few decades. The technique, often denoted hard X-ray photoelectron spectroscopy (HX-PES or HAXPES), to distinguish the experiment from X-ray photoelectron spectroscopy performed at lower energies, has resulted in an increasing interest in photoelectron spectroscopy in many areas. The much increased mean free path at higher kinetic energies, in combination with the elemental selectivity of the core level spectroscopies in general has led to this fact. It is thus now possible to investigate the electronic structure of materials with a substantially enhanced bulk sensitivity. In this review we provide examples from our own research using HAXPES which to date has been performed mainly at the HIKE facility at the KMC-1 beamline at HZB, Berlin. The review exemplifies the new opportunities using HAXPES to address both bulk and interface electronic properties in systems relevant for applications in magnetic storage, energy related research, but also in purely curiosity driven problems.

  6. Two-dimensional infrared population transfer spectroscopy for enhancing structural markers of proteins

    NARCIS (Netherlands)

    Jansen, Thomas La Cour; Knoester, Jasper

    2008-01-01

    We propose the possibility of using vibrational population transfer to enhance the structural markers for protein motifs that occur in two-dimensional infrared spectroscopy. We demonstrate the potential of this method by calculating the spectrum of the trpzip2 beta-hairpin peptide, a system that is

  7. Going deep into protein secondary structure with synchrotron radiation circular dichroism spectroscopy.

    Science.gov (United States)

    Kumagai, Patricia S; Araujo, Ana P U; Lopes, Jose L S

    2017-10-01

    Circular dichroism (CD) spectroscopy is a fast, powerful, well-established, and widely used analytical technique in the biophysical and structural biology community to study protein secondary structure and to track changes in protein conformation in different environments. The use of the intense light of a synchrotron beam as the light source for collecting CD measurements has emerged as an enhanced method, known as synchrotron radiation circular dichroism (SRCD) spectroscopy, that has several advantages over the conventional CD method, including a significant spectral range extension for data collection, deeper access to the lower limit (cut-off) of conventional CD spectroscopy, an improved signal-to-noise ratio to increase accuracy in the measurements, and the possibility to collect measurements in highly absorbing solutions. In this review, we discuss different applications of the SRCD technique by researchers from Latin America. In this context, we specifically look at the use of this method for examining the secondary structure and conformational behavior of proteins belonging to the four main classes of the hierarchical protein domain classification CATH (Class, Architecture, Topology, Homology) database, focusing on the advantages and improvements associated with SRCD spectroscopy in terms of characterizing proteins composed of different structural elements.

  8. Local electronic structure of Fe(001) surfaces studied by scanning tunneling spectroscopy

    NARCIS (Netherlands)

    Bischoff, M.M.J.; Yamada, T.K.; Fang, C.M.; Groot, R.A. de; Kempen, H. van

    2003-01-01

    Scanning tunneling spectroscopy is used to study the local electronic structure of Fe(001) whiskers. The influence of a voltage dependent background on the apparent peak energies in the dI/dV curves is discussed. A relation between this background and the apparent barrier height is established. The

  9. Laser-induced blurring of molecular structure information in high harmonic spectroscopy

    DEFF Research Database (Denmark)

    Risoud, Francois; Leveque, Camille; Labeye, Marie

    2017-01-01

    High harmonic spectroscopy gives access to molecular structure with Angstrom resolution. Such information is encoded in the destructive interferences occurring between the harmonic emissions from the different parts of the molecule. By solving the time-dependent Schrodinger equation, either numer...

  10. Structural investigation of bistrifluron using x-ray crystallography, NMR spectroscopy, and molecular modeling

    CERN Document Server

    Moon, J K; Rhee, S K; Kim, G B; Yun, H S; Chung, B J; Lee, S S; Lim, Y H

    2002-01-01

    A new insecticide, bistrifluron acts as an inhibitor of insect development and interferes with the cuticle formation of insects. Since it shows low acute oral and dermal toxicities, it can be one of potent insecticides. Based on X-ray crystallography, NMR spectroscopy and molecular modeling, the structural studies of bistrifluron have been carried out.

  11. Hyperfine Structure and Exchange Narrowing of Paramagnetic Resonance

    Science.gov (United States)

    Townes, C. H.; Turkevich, J.

    1950-01-01

    Discussion of electronic paramagnetic resonance for the free radical á, á-diphenyl â-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.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

  14. Structure and Spectroscopy of Black Hole Accretion Disks

    Energy Technology Data Exchange (ETDEWEB)

    Liedahl, D; Mauche, C

    2005-02-14

    The warped spacetime near black holes is one of the most exotic observable environments in the Universe. X-ray spectra from active galaxies obtained with the current generation of X-ray observatories reveal line emission that is modified by both special relativistic and general relativistic effects. The interpretation is that we are witnessing X-ray irradiated matter orbiting in an accretion disk around a supermassive black hole, as it prepares to cross the event horizon. This interpretation, however, is based upon highly schematized models of accretion disk structure. This report describes a project to design a detailed computer model of accretion disk atmospheres, with the goal of elucidating the high radiation density environments associated with mass flows in the curved spacetime near gravitationally collapsed objects. We have evolved the capability to generate realistic theoretical X-ray line spectra of accretion disks, thereby providing the means for a workable exploration of the behavior of matter in the strong-field limit of gravitation.

  15. Electronic Structure and Spectroscopy of HBr and HBr^+

    Science.gov (United States)

    Vazquez, Gabriel J.; Liebermann, H. P.; Lefebvre-Brion, H.

    2016-06-01

    We report preliminary ab initio electronic structure calculations of HBr and HBr^+. The computations were carried out employing the MRD-CI package, with a basis set of cc-pVQZ quality augmented with s--, p-- and d--type diffuse functions. In a first series of calculations, without inclusion of spin--orbit splitting, potential energy curves of about 20 doublet and quartet electronic states of HBr^+, and about 30 singlet and triplet (valence and Rydberg) states of HBr were computed. This exploratory step provides a perspective of the character, shape, leading configurations, energetics, and asymptotic behaviour of the electronic states. The calculations taking into account spin-orbit are currently being performed. Our study focuses mainly on the Rydberg states and their interactions with the repulsive valence states and with the bound valence ion-pair state. In particular, the current calculations seek to provide information that might be relevant to the interpretation of recent REMPI measurements which involve the interaction between the diabatic E^1Σ^+ Rydberg state and the diabatic V^1Σ^+ ion--pair state (which together constitute the adiabatic, double-well, B^1Σ^+ state). Several new states of both HBr and HBr^+ are reported. D. Zaouris, A. Kartakoullis, P. Glodic, P. C. Samartzis, H. R. Hródmarsson, Á. Kvaran, Phys. Chem. Chem. Phys., 17, 10468 (2015)

  16. A credit card verifier structure using diffraction and spectroscopy concepts

    Science.gov (United States)

    Sumriddetchkajorn, Sarun; Intaravanne, Yuttana

    2008-04-01

    We propose and experimentally demonstrate an angle-multiplexing based optical structure for verifying a credit card. Our key idea comes from the fact that the fine detail of the embossed hologram stamped on the credit card is hard to duplicate and therefore its key color features can be used for distinguishing between the real and counterfeit ones. As the embossed hologram is a diffractive optical element, we choose to shine one at a time a number of broadband lightsources, each at different incident angle, on the embossed hologram of the credit card in such a way that different color spectra per incident angle beam is diffracted and separated in space. In this way, the number of pixels of each color plane is investigated. Then we apply a feed forward back propagation neural network configuration to separate the counterfeit credit card from the real one. Our experimental demonstration using two off-the-shelf broadband white light emitting diodes, one digital camera, a 3-layer neural network, and a notebook computer can identify all 69 counterfeit credit cards from eight real credit cards.

  17. Hyperfine and magnetic properties of a Y{sub x}La{sub 1−x}FeO{sub 3} series (0 ≤ x ≤ 1)

    Energy Technology Data Exchange (ETDEWEB)

    Cristóbal, A.A.; Botta, P.M. [Instituto de Investigaciones en Ciencia y Tecnología de Materiales (INTEMA), CONICET-UNMdP, Av. J.B. Justo 4302, B7608FDQ Mar del Plata (Argentina); Bercoff, P.G., E-mail: bercoff@famaf.unc.edu.ar [Facultad de Matemática, Astronomía y Física (FaMAF), Universidad Nacional de Córdoba. IFEG (CONICET), Medina Allende s/n, Ciudad Universitaria, 5000 Córdoba (Argentina); Ramos, C.P. [CONICET and Centro Atómico Constituyentes (CAC), CNEA, Av. Gral. Paz 1499, 1650 San Martín (Argentina)

    2015-04-15

    Highlights: • Y{sub x}La{sub 1−x}FeO{sub 3} (0 ≤ x ≤ 1) was synthesized by mechanochemistry. • Two magnetic contributions were identified in the series. • A paramagnetic state is associated with a fraction of the smallest particles. • A ferromagnetic state is attributed to the larger particles. • Annealing of samples favored the formation of Y{sub 3}Fe{sub 5}O{sub 12} impurities. - Abstract: A series of orthoferrites Y{sub x}La{sub 1−x}FeO{sub 3} in the entire range of composition was synthesized at room temperature by mechanochemical activation of oxide mixtures. Phase composition, structure and microstructure of the obtained powder materials were characterized by X-ray diffraction and field-emission scanning electron microscopy. Hyperfine interactions and magnetic properties were determined by Mössbauer spectroscopy, SQUID and vibrating sample magnetometry. Two magnetic contributions could be identified in the series of materials: a paramagnetic state, associated with a fraction of the smallest particles and a ferromagnetic state, attributed to the larger particles. The results showed that the relative proportion of both contributions is very dependent on x, the Y content of samples. From M vs T measurements, it was possible to estimate the blocking temperature distribution for the end members of the series. Annealing of samples produced the elimination of the superparamagnetic behavior and the formation of Y{sub 3}Fe{sub 5}O{sub 12} impurities.

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

    Science.gov (United States)

    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.

  19. Nuclear quadrupole hyperfine quantum beats in HCl and pyrimidine measured by the pump-probe method using REMPI/LIF detection

    Science.gov (United States)

    Lammer, H.; Carter, R. T.; Huber, J. R.

    2000-07-01

    Coherent time resolved IR-UV double resonance spectroscopy with REMPI and/or LIF detection has been used to measure the nuclear hyperfine structure of a diatomic and a polyatomic molecule. The pump-probe technique was applied and the experimental set up was optimized to achieve highest spectral resolution. Following excitation of the HCl fundamental vibrational transition by a nanosecond IR laser pulse, the nuclear quadrupole coupling constants were determined to be eQq = -69.51(22) MHz for H35Cl and eQq = -54.40(16) MHz for H37Cl in the J = 1 and J = 2 states of the υ = 1 level. Nuclear (Cl) spin-rotation interaction was shown to be active with the corresponding coupling constant being C I = 0.068(10) MHz for H35Cl and C I = 0.049(8) MHz for H37Cl. For pyrimidine a C-H stretch vibration ν 13 was excited and the quadrupole tensor elements for the rovibronic states J K a , K c = 110 and 101 of the υ 13 = 1 level were found to be χ aa = -3.095(10) MHz, χ bb = 0.227(10) MHz and χ cc = 3.322(10) MHz. In this case the residual frequency error was reduced to 8 kHz. The results of these jet experiments independently confirm those from millimeter wave and microwave measurements on static gas samples.

  20. Atomic structure of machined semiconducting chips: An x-ray absorption spectroscopy study

    Energy Technology Data Exchange (ETDEWEB)

    Paesler, M.; Sayers, D.

    1988-12-01

    X-ray absorption spectroscopy (XAS) has been used to examine the atomic structure of chips of germanium that were produced by single point diamond machining. It is demonstrated that although the local (nearest neighbor) atomic structure is experimentally quite similar to that of single crystal specimens information from more distant atoms indicates the presence of considerable stress. An outline of the technique is given and the strength of XAS in studying the machining process is demonstrated.

  1. The molecular structure of quinuclidine obtained by high resolution microwave spectroscopy

    Science.gov (United States)

    Consalvo, Daniela; Stahl, Wolfgang

    1998-06-01

    The rotational spectra of all 13C- and 15N- substituted isotopomers of quinuclidine (or 1-azabicyclo[2.2.2]octane, ABCO), C 7H 13N, in their natural abundance have been measured for the first time in the region 4-20 GHz employing pulsed molecular beam Fourier transform microwave spectroscopy (MB-FTMW). Their analysis yielded accurate rotational constants which allowed to determine the ground state heavy atom rs structure and the global r0-structure.

  2. Coherent two-dimensional infrared spectroscopy: Quantitative analysis of protein secondary structure in solution

    OpenAIRE

    Baiz, Carlos R.; Peng, Chunte; Reppert, Michael Earl; Jones, Kevin C; Tokmakoff, Andrei

    2011-01-01

    We present a method to quantitatively determine the secondary structure composition of globular proteins using coherent two-dimensional infrared (2DIR) spectroscopy of backbone amide I vibrations (1550–1720 cm−1). Sixteen proteins with known crystal structures were used to construct a library of 2DIR spectra, and the fraction of residues in α-helix, β-sheet, and unassigned conformations was determined by singular value decomposition (SVD) of the measured two-dimensional spectra. The method wa...

  3. Accurate secondary structure prediction and fold recognition for circular dichroism spectroscopy.

    Science.gov (United States)

    Micsonai, András; Wien, Frank; Kernya, Linda; Lee, Young-Ho; Goto, Yuji; Réfrégiers, Matthieu; Kardos, József

    2015-06-16

    Circular dichroism (CD) spectroscopy is a widely used technique for the study of protein structure. Numerous algorithms have been developed for the estimation of the secondary structure composition from the CD spectra. These methods often fail to provide acceptable results on α/β-mixed or β-structure-rich proteins. The problem arises from the spectral diversity of β-structures, which has hitherto been considered as an intrinsic limitation of the technique. The predictions are less reliable for proteins of unusual β-structures such as membrane proteins, protein aggregates, and amyloid fibrils. Here, we show that the parallel/antiparallel orientation and the twisting of the β-sheets account for the observed spectral diversity. We have developed a method called β-structure selection (BeStSel) for the secondary structure estimation that takes into account the twist of β-structures. This method can reliably distinguish parallel and antiparallel β-sheets and accurately estimates the secondary structure for a broad range of proteins. Moreover, the secondary structure components applied by the method are characteristic to the protein fold, and thus the fold can be predicted to the level of topology in the CATH classification from a single CD spectrum. By constructing a web server, we offer a general tool for a quick and reliable structure analysis using conventional CD or synchrotron radiation CD (SRCD) spectroscopy for the protein science research community. The method is especially useful when X-ray or NMR techniques fail. Using BeStSel on data collected by SRCD spectroscopy, we investigated the structure of amyloid fibrils of various disease-related proteins and peptides.

  4. The {sup 57}Fe hyperfine interactions in the iron-bearing phases in some LL ordinary chondrites

    Energy Technology Data Exchange (ETDEWEB)

    Oshtrakh, M. I., E-mail: oshtrakh@gmail.com; Maksimova, A. A.; Grokhovsky, V. I.; Petrova, E. V.; Semionkin, V. A. [Ural Federal University, Department of Physical Techniques and Devices for Quality Control, Institute of Physics and Technology (Russian Federation)

    2016-12-15

    The study of several LL ordinary chondrites such as NWA 6286 LL6, NWA 7857 LL6 and Chelyabinsk LL5 fragments with different lithology was carried out using scanning electron microscopy with energy dispersion spectroscopy, X-ray diffraction and {sup 57}Fe Mössbauer spectroscopy with a high velocity resolution at 295 K. Small variations in the {sup 57}Fe hyperfine parameters were revealed for the M1 and M2 sites in olivine, orthopyroxene and clinopyroxene as well as for α-Fe(Ni, Co), α{sub 2}-Fe(Ni, Co) and γ-Fe(Ni, Co) phases, and for troilite in different samples of studied LL ordinary chondrites.

  5. Study of the hyperfine properties of the nickel-zinc ferrite using coprecipitation process; Estudo das propriedades hiperfinas de ferrita de niquel e zinco obtida por coprecipitacao

    Energy Technology Data Exchange (ETDEWEB)

    Albuquerque, Adriana Silva de; Almeida Macedo, Waldemar Augusto de [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN), Belo Horizonte, MG (Brazil)

    1996-09-01

    In this work were studied the synthesis by coprecipitation of the Ni Zn ferrite, Ni {sub 0,5} Zn{sub 0,5} Fe{sub 2} O{sub 4}``, and its hyperfine properties. The ferrite specimens were prepared using metallic nitrates in aqueous solutions as precursor agents and the precipitation processes were promoted by addition of ammonium or sodium hydroxide. The obtained powders were calcined and characterized by X-ray diffraction and fluorescence, and by {sup 57} Fe Moessbauer spectroscopy. The liquid phase was analysed by atomic absorption. The samples of stoichiometric Ni Zn ferrite were obtained using Na O H as precipitating agent. The ferrite powders presented different particles size related with changing in the preparation method,and then, different hyperfine properties. Moessbauer effect measurements reveled the superparamagnetic nature of the ferrite samples that presented particles size smaller than 30 nm. (author) 9 refs., 3 figs., 3 tabs.

  6. Structural and Electronic Properties Study of Colombian Aurifer Soils by Moessbauer Spectroscopy and X-ray Diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Bustos Rodriguez, H., E-mail: hbustos@ut.edu.co; Rojas Martinez, Y.; Oyola Lozano, D. [Universidad del Tolima, Departamento de Fisica (Colombia); Perez Alcazar, G. A.; Fajardo, M. [Universidad del Valle, Departamento de Fisica (Colombia); Mojica, J. [Ingeominas Valle, Departamento de Geologia (Colombia); Molano, Y. J. C. [Universidad Nacional, Departamento de Geologia (Colombia)

    2005-02-15

    In this work a study on gold mineral samples is reported, using optical microscopy, X-ray diffraction (XRD) and Moessbauer spectroscopy (MS). The auriferous samples are from the El Diamante mine, located in Guachavez-Narino (Colombia) and were prepared by means of polished thin sections. The petrography analysis registered the presence, in different percentages that depend on the sample, of pyrite, quartz, arsenopyirite, sphalerite, chalcopyrite and galena. The XRD analysis confirmed these findings through the calculated cell parameters. One typical Rietveld analysis showed the following weight percent of phases: 85.0% quartz, 14.5% pyrite and 0.5% sphalerite. In this sample, MS demonstrated the presence of two types of pyrite whose hyperfine parameters are {delta}{sub 1} = 0.280 {+-} 0.002 mm/s and {Delta}{sub 1} = 0.642 {+-} 0.002 mm/s, {delta}{sub 2} = 0.379 {+-} 0.002 mm/s and {Delta}{sub 2} = 0.613 {+-} 0.002 mm/s.

  7. Magnetic anisotropy and lattice dynamics in FeAs studied by Mössbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Błachowski, A. [Mössbauer Spectroscopy Division, Institute of Physics, Pedagogical University, ul. Podchorążych 2, PL-30-084 Kraków (Poland); Ruebenbauer, K., E-mail: sfrueben@cyf-kr.edu.pl [Mössbauer Spectroscopy Division, Institute of Physics, Pedagogical University, ul. Podchorążych 2, PL-30-084 Kraków (Poland); Żukrowski, J. [AGH University of Science and Technology, Faculty of Physics and Applied Computer Science, Department of Solid State Physics, Av. A. Mickiewicza 30, PL-30-059 Kraków (Poland); Bukowski, Z. [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, ul. Okólna 2, PL-50-422 Wrocław (Poland)

    2014-01-05

    Highlights: • Large anisotropy of the Fe hyperfine field along magnetic spiral. • Lattice hardening upon transition to the magnetic state. • Anisotropy of the recoilless fraction in the paramagnetic state. • Evaporation of arsenic at about 1000 K. -- Abstract: Iron mono-arsenide in the powder form has been investigated by transmission {sup 57}Fe Mössbauer spectroscopy in the temperature range 4.2–1000 K. Additional spectra have been obtained at 20 K and 100 K applying external magnetic field of 7 T. It was found that the spin spiral propagating along the c-axis leads to the complex variation of the hyperfine magnetic field amplitude with the spin orientation varying in the a–b plane. The magnitude of the hyperfine field pointing in the direction of the local magnetic moment depends on the orientation of this moment in the a–b plane. Patterns are vastly different for iron located in the [0 k 0] positions and for iron in the [0 k +1/2 0] positions within the orthorhombic cell set to the Pnma symmetry. Lattice softens upon transition to the paramagnetic state at 69.2 K primarily in the a–c plane as seen by iron atoms. This effect is quite large considering lack of the structural transition. Two previously mentioned iron sites are discernible in the paramagnetic region till 300 K by different electron densities on the iron nuclei. The anisotropy of the iron vibrations developed at the transition to the paramagnetic state increases with the temperature in accordance with the harmonic approximation, albeit tends to saturation at high temperatures indicating gradual onset of the quasi-harmonic conditions. It seems that neither hyperfine fields nor magnetic moments are correct order parameters in light of the determined static critical exponents. Sample starts to loose arsenic at about 1000 K and under vacuum.

  8. Synchrotron radiation circular dichroism spectroscopy of proteins and applications in structural and functional genomics.

    Science.gov (United States)

    Miles, Andrew J; Wallace, B A

    2006-01-01

    The technique of Synchrotron Radiation Circular Dichroism (SRCD) spectroscopy and its advantages over conventional circular dichroism spectroscopy are described in this tutorial review, as well as recent applications of the technique in structural and functional genomics. Circular dichroism (CD) spectroscopy is a well-established method in biological chemistry and structural biology, but its utility can be limited by the low flux of the light source in the far ultraviolet and vacuum ultraviolet wavelength regions in conventional CD instruments. The development of synchrotron radiation circular dichroism (SRCD), using the intense light of a synchrotron beam, has greatly expanded the utility of the method, especially as a tool for both structural and functional genomics. These applications take advantage of the enhanced features of SRCD relative to conventional CD: the ability to measure lower wavelength data containing more electronic transitions and hence more structural information, the higher signal-to-noise hence requiring smaller samples, the higher intensity enabling measurements in absorbing buffers and in the presence of lipids and detergents, and the ability to do faster measurements enabling high throughput and time-resolved spectroscopy.This article discusses recent developments in SRCD instrumentation, software, sample preparation and methods of analyses, with particular emphasis on their applications to the study of proteins. These advances have led to new applications in structural genomics (SG), including the potential for fold recognition as a means of target selection and the examination of membrane proteins, a class of proteins usually excluded from SG programmes. Other SG uses include detection of macromolecular interactions as a screen for complex formation, and examination of glycoproteins and sugar components. In functional genomics (FG) new applications include screening for ligand binding as a means of identifying function, and examination of

  9. Spectra of charmed and bottom baryons with hyperfine interaction

    Science.gov (United States)

    Wang, Zhen-Yang; Qi, Jing-Juan; Guo, Xin-Heng; Wei, Ke-Wei

    2017-09-01

    Up to now, the excited charmed and bottom baryon states have still not been well studied experimentally or theoretically. In this paper, we predict the mass of , the only L = 0 baryon state which has not been observed, to be 6069.2 MeV. The spectra of charmed and bottom baryons with the orbital angular momentum L = 1 are studied in two popular constituent quark models, the Goldstone boson exchange (GBE) model and the one gluon exchange (OGE) hyperfine interaction model. Inserting the latest experimental data from the “Review of Particle Physics", we find that in the GBE model, there exist some multiplets (Σc(b), and Ωc(b)) in which the total spin of the three quarks in their lowest energy states is 3/2, but in the OGE model there is no such phenomenon. This is the most important difference between the GBE and OGE models. These results can be tested in the near future. We suggest more efforts to study the excited charmed and bottom baryons both theoretically and experimentally, not only for the abundance of baryon spectra, but also for determining which hyperfine interaction model best describes nature. Supported by National Natural Science Foundation of China (11175020, 11575023, U1204115)

  10. Hyperfine anomalies in Fr: boundaries of the spherical single particle model

    CERN Document Server

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

    2015-01-01

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

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

    Science.gov (United States)

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

    2015-07-01

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

  12. Calculation of Radiative Corrections to Hyperfine Splitting in p3/2 States

    Energy Technology Data Exchange (ETDEWEB)

    Sapirstein, J; Cheng, K T

    2008-07-15

    A recent calculation of the one-loop radiative correction to hyperfine splitting (hfs) of p{sub 1/2} states that includes binding corrections to all orders is extended to p{sub 3/2} states. Nuclear structure plays an essentially negligible role for such states, which is highly advantageous, as difficulties in controlling the Bohr-Weisskopf effect complicate the isolation of QED contributions for both s{sub 1/2} and p{sub 1/2} states. Three cases are studied. We first treat the hydrogen isoelectronic sequence, which is completely nonperturbative in Z{alpha} for high Z. Secondly the lowest lying p{sub 3/2} states of the neutral alkalis are treated, and finally lithium-like bismuth, where extensive theoretical and experimental studies of the hfs of 2s and 2p{sub 1/2} states have been made, is addressed.

  13. Fine and hyperfine excitation of C2H by collisions with He at low temperature

    Science.gov (United States)

    Spielfiedel, A.; Feautrier, N.; Najar, F.; Ben Abdallah, D.; Dayou, F.; Senent, M. L.; Lique, F.

    2012-04-01

    Modelling of molecular emission from interstellar clouds requires the calculation of rate coefficients for excitation by collisions with the most abundant species. From a new, highly correlated, two-dimensional potential energy surface, rotational excitation of the C2H(X2Σ+) molecule by collision with He is investigated. State-to-state collisional excitation cross-sections between the 25 first fine structure levels of C2H are calculated for energies up to 800 cm-1 which yields after thermal averaging rate coefficients up to T= 100 K. The exact spin splitting of the energy levels is taken into account. The recoupling technique introduced by Alexander & Dagdigian allows us to deduce the corresponding temperature-dependent hyperfine state-to-state rate coefficients. Propensity rules are discussed.

  14. Using FT-IR Spectroscopy to Elucidate the Structures of Ablative Polymers

    Science.gov (United States)

    Fan, Wendy

    2011-01-01

    The composition and structure of an ablative polymer has a multifaceted influence on its thermal, mechanical and ablative properties. Understanding the molecular level information is critical to the optimization of material performance because it helps to establish correlations with the macroscopic properties of the material, the so-called structure-property relationship. Moreover, accurate information of molecular structures is also essential to predict the thermal decomposition pathways as well as to identify decomposition species that are fundamentally important to modeling work. In this presentation, I will describe the use of infrared transmission spectroscopy (FT-IR) as a convenient tool to aid the discovery and development of thermal protection system materials.

  15. Detection of the Direct Hyperfine Transition of Positronium Atoms using sub-THz High-power Radiation

    OpenAIRE

    Suehara, T.; Miyazaki, A.; Yamazaki, T; G. Akimoto; Ishida, A; NAMBA, T; Asai, S.; Kobayashi, T; Saito, H.(Institute of Physics, Graduate School of Arts and Sciences, University of Tokyo, 3-8-1 Komaba, Meguro-ku, Tokyo 153-8902, Japan); Yoshida, M.; IDEHARA, T; Ogawa, I.; Urushizaki, Y.; SABCHEVSKI, S

    2010-01-01

    Hyperfine splitting of positronium is an important parameter for particle physics. This paper gives experimental techniques and results of R&D studies of our experiment to observe direct hyperfine transition of ortho-positronium to para-positronium.

  16. Structure of transformer oil-based magnetic fluids studied using acoustic spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kudelcik, Jozef, E-mail: kudelcik@fyzika.uniza.sk [Department of Physics, University of Zilina, Univerzitna 1, 010 01 Zilina (Slovakia); Bury, Peter; Drga, Jozef [Department of Physics, University of Zilina, Univerzitna 1, 010 01 Zilina (Slovakia); Kopcansky, Peter; Zavisova, Vlasta; Timko, Milan [Department of Magnetism, IEP SAS, Watsonova 47, 040 01 Kosice (Slovakia)

    2013-01-15

    The structural changes in transformer oil-based magnetic fluids upon the effect of an external magnetic field and temperature were studied by acoustic spectroscopy. The attenuation of acoustic wave was measured as a function of the magnetic field in the range of 0-300 mT and in the temperature range of 15-35 Degree-Sign C for various magnetic nanoparticles concentrations. The effect of anisotropy of the acoustic attenuation was determined, too. The both strong influence of the magnetic field on the acoustic attenuation and its hysteresis were observed. When a magnetic field is increased, the interaction between the external magnetic field and the magnetic moments of the nanoparticles occurs, leading to the aggregation of magnetic nanoparticles and following clusters formation. However, the temperature of magnetic fluids also has very important influence on the structural changes because of the mechanism of thermal motion that acts against the cluster creation. The observed influences of both magnetic field and temperature on the investigated magnetic fluid structure are discussed. - Highlights: Black-Right-Pointing-Pointer Structural changes in transformer oil-based magnetic fluids were investigated. Black-Right-Pointing-Pointer The acoustic spectroscopy as the method of investigation was used. Black-Right-Pointing-Pointer The influence of magnetic field on the structural was studied. Black-Right-Pointing-Pointer The influence of temperatures on the structures was investigated, too. Black-Right-Pointing-Pointer The influence of external conditions on the structure of MF is interpreted.

  17. Correlation between Electrochemical Impedance Spectroscopy and Structural Properties of Amorphous Tunisian Metanacrite Synthetic Material

    Directory of Open Access Journals (Sweden)

    Nouha Jaafar

    2014-01-01

    Full Text Available In the present work, we report the structural and electrochemical properties of metanacrite. Metanacrite is a synthetic material originated by heating (550°C of a clay mineral (Tunisian nacrite belonging to the kaolin group. The structure of the amorphous synthetic product was corroborated by X-ray diffraction (disappearing of nacrite peaks and infrared spectroscopy (disappearing of Al–OH and water bands. The decomposition of the silicate framework was confirmed by transmission electron microscope (TEM. The obtained metanacrite synthetic material was also examined by electrochemical impedance spectroscopy (EIS. Accordingly, the electronic conduction is followed by the correlated barrier hopping (C.B.H. model. Therefore, by combining ac and dc electrical conductivity, a semiconductor behavior is evidenced. The dependence of the dielectric constant (ε′ and dielectric loss (ε″ on both temperature and frequency is also discussed.

  18. Identification of inks and structural characterization of contemporary artistic prints by laser-induced breakdown spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Oujja, M. [Instituto de Quimica Fisica Rocasolano, CSIC, Serrano 119, 28006 Madrid (Spain); Vila, A. [Departament de Pintura, Conservacio-Restauracio, Facultat de Belles Arts, Universitat de Barcelona, Pau Gargallo 4, 08028 Barcelona (Spain); Rebollar, E. [Instituto de Quimica Fisica Rocasolano, CSIC, Serrano 119, 28006 Madrid (Spain); Garcia, J.F. [Departament de Pintura, Conservacio-Restauracio, Facultat de Belles Arts, Universitat de Barcelona, Pau Gargallo 4, 08028 Barcelona (Spain); Castillejo, M. [Instituto de Quimica Fisica Rocasolano, CSIC, Serrano 119, 28006 Madrid (Spain)]. E-mail: marta.castillejo@iqfr.csic.es

    2005-08-31

    Identification of the inks used in artistic prints and the order in which different ink layers have been applied on a paper substrate are important factors to complement the classical stylistic aspects for the authentication of this type of objects. Laser-induced breakdown spectroscopy (LIBS) is investigated to determine the chemical composition and structural distribution of the constituent materials of model prints made by applying one or two layers of several blue and black inks on an Arches paper substrate. By using suitable laser excitation conditions, identification of the inks was possible by virtue of emissions from key elements present in their composition. Analysis of successive spectra on the same spot allowed the identification of the order in which the inks were applied on the paper. The results show the potential of laser-induced breakdown spectroscopy for the chemical and structural characterization of artistic prints.

  19. Infrared spectroscopy for studying structure and aging effects in rhamnolipid biosurfactants

    OpenAIRE

    Kiefer, Johannes; Radzuan, Mohd Nazren; Winterburn, James

    2017-01-01

    Biosurfactants are produced by microorganisms and represent amphiphilic compounds with polar and non-polar moieties; hence they can be used to stabilize emulsions, e.g. in the cosmetic and food sectors. Their structure and its changes when exposed to light and elevated temperature are yet to be fully understood. In this study, we demonstrate that attenuated total reflection infrared (ATR-IR) spectroscopy is a useful tool for the analysis of biosurfactants, using rhamnolipids produced by ferme...

  20. Modeling the Structure and Composition of Nanoparticles by Extended X-Ray Absorption Fine-Structure Spectroscopy

    Science.gov (United States)

    Frenkel, Anatoly I.; Yevick, Aaron; Cooper, Chana; Vasic, Relja

    2011-07-01

    Many metal clusters in the 1-nm size range are catalytically active, and their enhanced reactivity is often attributed to their size, structure, morphology, and details of alloying. Synchrotron sources provide a wide range of opportunities for studying catalysis. Among them, extended X-ray absorption fine-structure (EXAFS) spectroscopy is the premier method for investigating structure and composition of nanocatalysts. In this review, we summarize common methods of EXAFS analysis for geometric and compositional characterization of nanoparticles. We discuss several aspects of the experiments and analyses that are critical for reliably modeling EXAFS data. The most important are sample homogeneity, the width of the size and compositional distribution functions, and accounting for multiple-scattering contributions to EXAFS. We focus on the contribution of structural disorder and structural/compositional heterogeneity to the accuracy of three-dimensional modeling.

  1. Revealing New Structural Insights from Surfactant Micelles through DLS, Microrheology and Raman Spectroscopy

    Directory of Open Access Journals (Sweden)

    Samiul Amin

    2015-06-01

    Full Text Available The correlation between molecular changes and microstructural evolution of rheological properties has been demonstrated for the first time in a mixed anionic/zwitterionic surfactant-based wormlike micellar system. Utilizing a novel combination of DLS-microrheology and Raman Spectroscopy, the effect of electrostatic screening on these properties of anionic (SLES and zwitterionic (CapB surfactant mixtures was studied by modulating the NaCl concentration. As Raman Spectroscopy delivers information about the molecular structure and DLS-microrheology characterizes viscoelastic properties, the combination of data delivered allows for a deeper understanding of the molecular changes underlying the viscoelastic ones. The high frequency viscoelastic response obtained through DLS-microrheology has shown the persistence of the Maxwell fluid response for low viscosity solutions at high NaCl concentrations. The intensity of the Raman band at 170 cm−1 exhibits very strong correlation with the viscosity variation. As this Raman band is assigned to hydrogen bonding, its variation with NaCl concentration additionally indicates differences in water structuring due to potential microstructural differences at low and high NaCl concentrations. The microstructural differences at low and high NaCl concentrations are further corroborated by persistence of a slow mode at the higher NaCl concentrations as seen through DLS measurements. The study illustrates the utility of the combined DLS, DLS-optical microrheology and Raman Spectroscopy in providing new molecular structural insights into the self-assembly process in complex fluids.

  2. Fine and hyperfine collisional excitation of C6H by He

    Science.gov (United States)

    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.

  3. On-line laser spectroscopy with thermal atomic beams

    CERN Document Server

    Thibault, C; De Saint-Simon, M; Duong, H T; Guimbal, P; Huber, G; Jacquinot, P; Juncar, P; Klapisch, Robert; Liberman, S; Pesnelle, A; Pillet, P; Pinard, J; Serre, J M; Touchard, F; Vialle, J L

    1981-01-01

    On-line high resolution laser spectroscopy experiments have been performed in which the light from a CW tunable dye laser interacts at right angles with a thermal atomic beam. /sup 76-98/Rb, /sup 118-145 /Cs and /sup 208-213/Fr have been studied using the ionic beam delivered by the ISOLDE on-line mass separator at CERN while /sup 30-31/Na and /sup 38-47/K have been studied by setting the apparatus directly on-line with the PS 20 GeV proton beam. The principle of the method is briefly explained and some results concerning nuclear structure are given. The hyperfine structure, spins and isotope shifts of the alkali isotopes and isomers are measured. (8 refs).

  4. Antihydrogen production and precision spectroscopy with ATHENA/AD-1

    Energy Technology Data Exchange (ETDEWEB)

    Bowe, P. [Inst. for Physics and Astronomy, Univ. of Aarhus (Denmark); Amsler, C.; Bendiscioli, G. [and others

    2001-07-01

    CPT invariance is a fundamental property of quantum field theories in flat space-time. Principal consequences include the predictions that particles and their antiparticles have equal masses and lifetimes, and equal and opposite electric charges and magnetic moments. It also follows that the fine structure, hyperfine structure, and Lamb shifts of matter and antimatter bound systems should be identical. It is proposed to generate new stringent tests of CPT using precision spectroscopy on antihydrogen atoms. An experiment to produce antihydrogen at rest has been approved for running at the Antiproton Decelerator (AD) at CERN. We describe the fundamental features of this experiment and the experimental approach to the first phase of the program, the formation and identification of low energy antihydrogen.

  5. ANTIHYDROGEN PRODUCTION AND PRECISION SPECTROSCOPY WITH ATHENA/AD-1

    Energy Technology Data Exchange (ETDEWEB)

    M. HOLZSCHEITER; C. AMSLER; ET AL

    2000-11-01

    CPT invariance is a fundamental property of quantum field theories in flat space-time. Principal consequences include the predictions that particles and their antiparticles have equal masses and lifetimes, and equal and opposite electric charges and magnetic moments. It also follows that the fine structure, hyperfine structure, and Lamb shifts of matter and antimatter bound systems should be identical. It is proposed to generate new stringent tests of CPT using precision spectroscopy on antihydrogen atoms. An experiment to produce antihydrogen at rest has been approved for running at the Antiproton Decelerator (AD) at CERN. We describe the fundamental features of this experiment and the experimental approach to the first phase of the program, the formation and identification of low energy antihydrogen.

  6. Ultrafast conversions between hydrogen bonded structures in liquid water observed by femtosecond x-ray spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Wen, Haidan; Huse, Nils; Schoenlein, Robert W.; Lindenberg, Aaron M.

    2010-05-01

    We present the first femtosecond soft x-ray spectroscopy in liquids, enabling the observation of changes in hydrogen bond structures in water via core-hole excitation. The oxygen K-edge of vibrationally excited water is probed with femtosecond soft x-ray pulses, exploiting the relation between different water structures and distinct x-ray spectral features. After excitation of the intramolecular OH stretching vibration, characteristic x-ray absorption changes monitor the conversion of strongly hydrogen-bonded water structures to more disordered structures with weaker hydrogen-bonding described by a single subpicosecond time constant. The latter describes the thermalization time of vibrational excitations and defines the characteristic maximum rate with which nonequilibrium populations of more strongly hydrogen-bonded water structures convert to less-bonded ones. On short time scales, the relaxation of vibrational excitations leads to a transient high-pressure state and a transient absorption spectrum different from that of statically heated water.

  7. Determining Orientational Structure of Diamondoid Thiols Attached to Silver Using Near Edge X-ray Absorption Fine Structure Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Willey, T M; Lee, J I; Fabbri, J D; Wang, D; Nielsen, M; Randel, J C; Schreiner, P R; Fokin, A A; Tkachenko, B A; Fokina, N A; Dahl, J P; Carlson, R K; Terminello, L J; Melosh, N A; van Buuren, T

    2008-10-07

    Near-edge x-ray absorption fine structure spectroscopy (NEXAFS) is a powerful tool for determination of molecular orientation in self-assembled monolayers and other surface-attached molecules. A general framework for using NEXAFS to simultaneously determine molecular tilt and twist of rigid molecules attached to surfaces is presented. This framework is applied to self-assembled monolayers of higher diamondoid, hydrocarbon molecules with cubic-diamond-cage structures. Diamondoid monolayers chemisorbed on metal substrates are known to exhibit interesting electronic and surface properties. This work compares molecular orientation in monolayers prepared on silver substrates using two different thiol positional isomers of [121]tetramantane, and thiols derived from two different pentamantane structural isomers, [1212]pentamantane and [1(2,3)4]pentamantane. The observed differences in monolayer structure demonstrate the utility and limitations of NEXAFS spectroscopy and the framework. The results also demonstrate the ability to control diamondoid assembly, in particular the molecular orientational structure, providing a flexible platform for the modification of surface properties with this exciting new class of nanodiamond materials.

  8. Structural studies of racecadotril and its process impurities by NMR and mass spectroscopy.

    Science.gov (United States)

    Reddy, K Mallikarjun; Babu, J Moses; Sudhakar, P; Sharma, M S P; Reddy, G Sudershan; Vyas, K

    2006-12-01

    Three unknown impurities in racecadotril bulk drug at levels below 0.5% were detected by simple reverse phase isocratic high performance liquid chromatography (HPLC). Structures for these impurities were proposed by molecular ion information and their fragmentation pattern obtained by LC-MS and these impurities were confirmed by NMR spectroscopy. The impurities I, II and III were characterized as benzyl 2-methyl carboximido acetate, benzyl 2-phenyl ethyl carboximido acetate, and benzyl 2-(1-benzyl vinyl carboximido) acetate. These structures were further confirmed by co-injecting of synthetic standards of impurities with racecadotril. The mechanism of the formation of these process related impurities is discussed.

  9. Structure of Green River oil shale kerogen: determination using solid state /sup 13/C NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Trewhella, M.J.; Poplett, I.J.F.; Grint, A.

    1986-04-01

    A sample of kerogen isolated from a Green River oil shale has been examined using high resolution solid state /sup 13/C NMR spectroscopy. The relative concentrations of carbon types have been determined using a novel peak-synthesis technique applied to the /sup 13/C spectra. This technique has been successfully applied in determining the amount and type of individual carbon atoms in a sample of Green River oil shale kerogen, with sufficient resolution to enable an average structure to be proposed. The kerogen is highly aliphatic and appears to contain substantial quantities of both saturated polycondensed ring structures, and long chain n-alkanes or n-alkyl substituents. 20 references.

  10. Dynamics and structure of biopolyelectrolytes in repulsion regime characterized by dielectric spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tomic, S., E-mail: stomic@ifs.hr [Institut za fiziku, P.O. Box 304, HR-10001 Zagreb (Croatia); Grgicin, D.; Ivek, T.; Vuletic, T. [Institut za fiziku, P.O. Box 304, HR-10001 Zagreb (Croatia); Dolanski Babic, S. [Institut za fiziku, P.O. Box 304, HR-10001 Zagreb (Croatia); Department of Physics and Biophysics, Medical School, University of Zagreb, Zagreb (Croatia); Podgornik, R. [Department of Physics, University of Ljubljana and J. Stefan Institute, Ljubljana (Slovenia)

    2012-06-01

    We overview the study of biopolyelectrolytes by dielectric spectroscopy technique by primarily focusing on the case of repulsive regime of intersegment interactions mediated by univalent counterions. Two observed dielectric relaxations in 100 Hz-100 MHz frequency range due to diffusive motion of counterions are related to polyelectrolyte structural properties: the high frequency mode probes the structural organization of the polyion network in solution, while the low frequency mode is correlated with single polyion conformational properties. Open issues are highlighted and prospects for further research with polyvalent counterions are designated in order to study the crossover from repulsive to attractive regime of intersegment interactions.

  11. A comparative study on defect estimation using XPS and Raman spectroscopy in few layer nanographitic structures.

    Science.gov (United States)

    Ganesan, K; Ghosh, Subrata; Gopala Krishna, Nanda; Ilango, S; Kamruddin, M; Tyagi, A K

    2016-08-10

    Defects in planar and vertically oriented nanographitic structures (NGSs) synthesized by plasma enhanced chemical vapor deposition (PECVD) have been investigated using Raman and X-ray photoelectron spectroscopy. While Raman spectra reveal the dominance of vacancy and boundary type defects respectively in vertical and planar NGSs, XPS provides additional information on vacancy related defect peaks in the C 1s spectrum, which originate from non-conjugated carbon atoms in the hexagonal lattice. Although an excellent correlation prevails between these two techniques, our results show that estimation of surface defects by XPS is more accurate than Raman analysis. Nuances of these techniques are discussed in the context of assessing defects in nanographitic structures.

  12. Measurement of Moments and Radii of Light Nuclei by Collinear Fast-Beam Laser Spectroscopy and $\\beta$-NMR Spectroscopy

    CERN Multimedia

    Marinova, K P

    2002-01-01

    Nuclear Moments and radii of light unstable isotopes are investigated by applying different high-sensitivity and high-resolution techniques based on collinear fast-beam laser spectroscopy. A study of nuclear structure in the sd shell is performed on neon isotopes in the extended chain of $^{17-28}$Ne, in particular on the proton-halo candidate $^{17}$Ne. Measurements of hyperfine structure and isotope shift have become possible by introducing an ultra-sensitive non-optical detection method which is based on optical pumping, state-selective collisional ionization and $\\beta$-activity counting. The small effect of nuclear radii on the optical isotope shifts of light elements requires very accurate measurements. The errors are dominated by uncertainties of the Doppler shifts which are conventionally determined from precisely measured acceleration voltages. These uncertainties are removed by measuring the beam energy with simultaneous excitation of two optical lines in parallel / antiparallel beam configuration. ...

  13. Structural refinement, photoluminescence and Raman spectroscopy of wurtzite Mn-doped Zn O pellets

    Energy Technology Data Exchange (ETDEWEB)

    Marquina, J.; Martin, J.; Luengo, J.; Vera, F.; Roa, L. [Centro de Estudios Avanzados en Optica, Universidad de los Andes, Merida 5101 (Venezuela, Bolivarian Republic of); Gonzalez, J. [Centro de Estudios de Semiconductores, Universidad de los Andes, Merida 5101 (Venezuela, Bolivarian Republic of); Rodriguez, F.; Renero L, C.; Valiente, R. [Malta-Consolider Team, CITIMAC, Facultad de Ciencias, Universidad de Cantabria, Santander 69005 (Spain); Delgado, G. E., E-mail: marquinajesus@gmail.com [Laboratorio de Cristalografia, Facultad de Ciencias, Universidad de los Andes, Merida 5101 (Venezuela, Bolivarian Republic of)

    2017-11-01

    We report the results of the Rietveld refinement, photoluminescence and Raman spectroscopy of Mn-doped Zn O ceramic pellets. Rietveld refinement shows that samples crystallize in the wurtzite structure and for the Mn-doped sample indicated that the Mn atoms substitute the Zn tetrahedral crystallographic sites in the Zn O host lattice. The emission and absorption spectra of Mn-doped Zn O have been investigated in the visible-UV region and the data have been interpreted in terms of the wurtzite Zn O electronic structure. Two broad bands, one due to superposition between donor bound excitons (DX) and free excitons (FX) and other due free-to bond excitonic recombination (FB) dominates the low-temperature photoluminescence spectra of Mn-doped Zn O bulk. In the Raman spectrum, an extra mode at ∼520 cm{sup -1} has been observed in agreement with earlier works, and it is an indicator for the incorporation of Mn{sup +2} ions into the Zn O host matrix since it is not is observed in Zn O pristine. Rietveld refinement of the X-ray diffraction patterns, energy-dispersive X-ray spectroscopy (EDS) technique, and Raman spectroscopies were performed to study these effects. (Author)

  14. Bottomonium Spectroscopy at CLEO

    CERN Document Server

    Seth, Kamal K

    2009-01-01

    Results of the latest CLEO contribution to bottomonium spectroscopy is presented, the confirmation of the eta_b(1S0) ground state of bottomonium in the radiative decay Upsilon(3S) -> gamma eta_b. The bottomonium hyperfine splitting is determined to be Delta M_hf(1S) = 68.5+-6.6+-2.0 MeV and the branching fraction B(Upsilon(3S) -> gamma eta_b=(7.1+-1.8+-1.1)x10^-4. These results are in good agreement with those reported by BaBar.

  15. Surface Binding of TOTAPOL Assists Structural Investigations of Amyloid Fibrils by Dynamic Nuclear Polarization NMR Spectroscopy.

    Science.gov (United States)

    Nagaraj, Madhu; Franks, Trent W; Saeidpour, Siavash; Schubeis, Tobias; Oschkinat, Hartmut; Ritter, Christiane; van Rossum, Barth-Jan

    2016-07-15

    Dynamic nuclear polarization (DNP) NMR can enhance sensitivity but often comes at the price of a substantial loss of resolution. Two major factors affect spectral quality: low-temperature heterogeneous line broadening and paramagnetic relaxation enhancement (PRE) effects. Investigations by NMR spectroscopy, isothermal titration calorimetry (ITC), and EPR revealed a new substantial affinity of TOTAPOL to amyloid surfaces, very similar to that shown by the fluorescent dye thioflavin-T (ThT). As a consequence, DNP spectra with remarkably good resolution and still reasonable enhancement could be obtained at very low TOTAPOL concentrations, typically 400 times lower than commonly employed. These spectra yielded several long-range constraints that were difficult to obtain without DNP. Our findings open up new strategies for structural studies with DNP NMR spectroscopy on amyloids that can bind the biradical with affinity similar to that shown towards ThT. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Chemical structure of wood charcoal by infrared spectroscopy and multivariate analysis.

    Science.gov (United States)

    Labbé, Nicole; Harper, David; Rials, Timothy; Elder, Thomas

    2006-05-17

    In this work, the effect of temperature on charcoal structure and chemical composition is investigated for four tree species. Wood charcoal carbonized at various temperatures is analyzed by mid infrared spectroscopy coupled with multivariate analysis and by thermogravimetric analysis to characterize the chemical composition during the carbonization process. The multivariate models of charcoal were able to distinguish between species and wood thermal treatments, revealing that the characteristics of the wood charcoal depend not only on the wood species, but also on the carbonization temperature. This work demonstrates the potential of mid infrared spectroscopy in the whiskey industry, from the identification and classification of the wood species for the mellowing process to the chemical characterization of the barrels after the toasting and charring process.

  17. Structure and dynamics of hemeproteins using X-ray Absorption Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Arcovito, Alessandro [Istituto di Biochimica e Biochimica Clinica, Universita Cattolica del Sacro Cuore, L.go F. Vito 1, 00168 Rome (Italy); D' Angelo, Paola [Dipartimento di Chimica, Sapienza-Universita di Roma, P.le A. Moro 5, 00185 Rome (Italy); Longa, Stefano Della, E-mail: alessandro.arcovito@rm.unicatt.i, E-mail: dlonga@caspur.i [Dipartimento di Medicina Sperimentale, Universita ' L' Aquila' , Via Vetoio, 67100 L' Aquila (Italy)

    2009-11-15

    Experimental investigations on protein dynamics are usually carried out in solution; however, in most cases, the determination of protein structure is done by crystallography that relies on the diffraction properties of the protein arranged in a three-dimensional lattice. X-ray Absorption Spectroscopy (XAS) is an ideal tool to investigate the deep relationships between structure and dynamics, on a wide class of metal containing proteins, including hemeproteins. In fact, this technique can be used either as a structural refinement of X-ray diffraction on the same crystal, or as an independent tool to study structural dynamic properties both in crystal and solution. Different examples will be presented and discussed, with particular emphasis onto the original contribution due to the application of the MXAN software package to the analysis of XANES spectra.

  18. Hyperfine interactions at europium sites in oxide glasses

    Science.gov (United States)

    Concas, G.; Congiu, F.; Muntoni, C.; Bettinelli, M.; Speghini, A.

    1996-03-01

    The shape of the γ resonance absorption peak of the Eu3+ ion in a disordered structure was investigated in some phosphate, borate, and silicate glasses by using 151Eu Mössbauer spectroscopy. The quality of the fits was tested by using the Durbin-Watson d statistics. The observed full width at half maximum of the peak was resolved in a contribution of the broadening and a contribution of the quadrupole splitting, due to the distortion of the Eu site compared to a cubic symmetry. The Eu-O bond was found to have a covalent admixture with 6s character. The axial component of the electric-field gradient at the Eu site was found to be correlated with the optical basicity of the glass.

  19. Separating hyperfine from spin-orbit interactions in organic semiconductors by multi-octave magnetic resonance using coplanar waveguide microresonators

    Science.gov (United States)

    Joshi, G.; Miller, R.; Ogden, L.; Kavand, M.; Jamali, S.; Ambal, K.; Venkatesh, S.; Schurig, D.; Malissa, H.; Lupton, J. M.; Boehme, C.

    2016-09-01

    Separating the influence of hyperfine from spin-orbit interactions in spin-dependent carrier recombination and dissociation processes necessitates magnetic resonance spectroscopy over a wide range of frequencies. We have designed compact and versatile coplanar waveguide resonators for continuous-wave electrically detected magnetic resonance and tested these on organic light-emitting diodes. By exploiting both the fundamental and higher-harmonic modes of the resonators, we cover almost five octaves in resonance frequency within a single setup. The measurements with a common π-conjugated polymer as the active material reveal small but non-negligible effects of spin-orbit interactions, which give rise to a broadening of the magnetic resonance spectrum with increasing frequency.

  20. Separating hyperfine from spin-orbit interactions in organic semiconductors by multi-octave magnetic resonance using coplanar waveguide microresonators

    Energy Technology Data Exchange (ETDEWEB)

    Joshi, G.; Miller, R.; Ogden, L.; Kavand, M.; Jamali, S.; Ambal, K.; Malissa, H.; Boehme, C., E-mail: boehme@physics.utah.edu [Department of Physics and Astronomy, University of Utah, Salt Lake City, Utah 84112 (United States); Venkatesh, S.; Schurig, D. [Department of Electrical and Computer Engineering, University of Utah, Salt Lake City, Utah 84112 (United States); Lupton, J. M. [Department of Physics and Astronomy, University of Utah, Salt Lake City, Utah 84112 (United States); Institut für Experimentelle und Angewandte Physik, Universität Regensburg, D-93040 Regensburg (Germany)

    2016-09-05

    Separating the influence of hyperfine from spin-orbit interactions in spin-dependent carrier recombination and dissociation processes necessitates magnetic resonance spectroscopy over a wide range of frequencies. We have designed compact and versatile coplanar waveguide resonators for continuous-wave electrically detected magnetic resonance and tested these on organic light-emitting diodes. By exploiting both the fundamental and higher-harmonic modes of the resonators, we cover almost five octaves in resonance frequency within a single setup. The measurements with a common π-conjugated polymer as the active material reveal small but non-negligible effects of spin-orbit interactions, which give rise to a broadening of the magnetic resonance spectrum with increasing frequency.

  1. Hyperfine magnetic field on iron atoms as indication of stoichiometry in Co{sub 2}FeSi

    Energy Technology Data Exchange (ETDEWEB)

    Ksenofontov, Vadim; Balke, Benjamin; Felser, Claudia [Institute of Inorganic and Analytical Chemistry, Johannes Gutenberg-University, Mainz (Germany); Wojcik, Marek [Institute of Physics, Polish Academy of Sciences, Warszawa (Poland); Wurmehl, Sabine [Department of Applied Physics, Physics of Nanostructures, Eindhoven University of Technology (Netherlands); Schneider, Horst; Jakob, Gerhard [Institute of Physics, Johannes Gutenberg University, Mainz (Germany)

    2009-07-01

    The Heusler compound Co{sub 2}FeSi is a promising half-metallic material for thin films spintronic applications. Among the factors reducing spin-polarization, the defects and antisite disordering in such materials play a crucial role. To clarify effects of the non-stoichiometry, the continuous series of model solid solutions Co{sub 3-x}Fe{sub x}Si (0.96spectroscopy and {sup 59}Co nuclear magnetic resonance. It has been shown that hyperfine magnetic fields on Fe can be used to monitor a non-stoichiometry in Co{sub 2}FeSi-based bulk samples and thin films.

  2. Hyperfine magnetic field on iron atoms and Co-Fe disordering in Co2FeSi

    Science.gov (United States)

    Ksenofontov, Vadim; Wójcik, Marek; Wurmehl, Sabine; Schneider, Horst; Balke, Benjamin; Jakob, Gerhard; Felser, Claudia

    2010-05-01

    The Heusler compound Co2FeSi is a prospective half-metallic material for spintronic applications. Defects and antisite disordering play a crucial role among the factors reducing spin polarization in such materials. To clarify effects of possible off-stoichiometry, a continuous series of model solid solutions Co3-xFexSi (0.6≤x≤1.4) was investigated by F57e Mössbauer spectroscopy and C59o nuclear magnetic resonance. It has been shown that the hyperfine magnetic fields on Fe can be used to monitor Co-Fe disordering in Co2FeSi-based bulk samples and thin films.

  3. Amide I'-II' 2D IR spectroscopy provides enhanced protein secondary structural sensitivity.

    Science.gov (United States)

    Deflores, Lauren P; Ganim, Ziad; Nicodemus, Rebecca A; Tokmakoff, Andrei

    2009-03-11

    We demonstrate how multimode 2D IR spectroscopy of the protein amide I' and II' vibrations can be used to distinguish protein secondary structure. Polarization-dependent amide I'-II' 2D IR experiments on poly-l-lysine in the beta-sheet, alpha-helix, and random coil conformations show that a combination of amide I' and II' diagonal and cross peaks can effectively distinguish between secondary structural content, where amide I' infrared spectroscopy alone cannot. The enhanced sensitivity arises from frequency and amplitude correlations between amide II' and amide I' spectra that reflect the symmetry of secondary structures. 2D IR surfaces are used to parametrize an excitonic model for the amide I'-II' manifold suitable to predict protein amide I'-II' spectra. This model reveals that the dominant vibrational interaction contributing to this sensitivity is a combination of negative amide II'-II' through-bond coupling and amide I'-II' coupling within the peptide unit. The empirically determined amide II'-II' couplings do not significantly vary with secondary structure: -8.5 cm(-1) for the beta sheet, -8.7 cm(-1) for the alpha helix, and -5 cm(-1) for the coil.

  4. Structural features of α-synuclein amyloid fibrils revealed by Raman spectroscopy.

    Science.gov (United States)

    Flynn, Jessica D; McGlinchey, Ryan P; Walker, Robert L; Lee, Jennifer C

    2018-01-19

    Parkinson's disease (PD) is associated with the formation of α-synuclein amyloid fibrils. Elucidating the role of these β-sheet-rich fibrils in disease progression is crucial; however, collecting detailed structural information on amyloids is inherently difficult because of their insoluble, non-crystalline, and polymorphic nature. Here, we show that Raman spectroscopy is a facile technique for characterizing structural features of α-synuclein fibrils. Combining Raman spectroscopy with aggregation kinetics and transmission electron microscopy, we examined the effects of pH and ionic strength as well as four PD-related mutations (A30P, E46K, G51D, and A53T) on α-synuclein fibrils. Raman spectral differences were observed in the amide-I, amide-III, and fingerprint regions, indicating that secondary structure and tertiary contacts are influenced by pH and to a lesser extent by NaCl. Faster aggregation times appear to facilitate unique fibril structure as determined by the highly reproducible amide-I band widths, linking aggregation propensity and fibril polymorphism. Importantly, Raman spectroscopy revealed molecular-level perturbations of fibril conformation by the PD-related mutations that are not apparent through transmission electron microscopy or limited proteolysis. The amide-III band was found to be particularly sensitive, with G51D exhibiting the most distinctive features, followed by A53T and E46K. Relating to a cellular environment, our data would suggest that fibril polymorphs can be formed in different cellular compartments and potentially result in distinct phenotypes. Our work sets a foundation toward future cellular Raman studies of amyloids.

  5. Structural studies of lithium zinc borohydride by neutron powder diffraction, Raman and NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ravnsbaek, D.B. [Center for Materials Crystallography (CMC), Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C (Denmark); Frommen, C. [Institute for Energy Technology, P.O. Box 40, N-2027 Kjeller (Norway); Reed, D. [School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham, B15 2TT (United Kingdom); Filinchuk, Y. [Center for Materials Crystallography (CMC), Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C (Denmark); Swiss-Norwegian Beam Lines at ESRF, BP-220, 38043 Grenoble (France); Institute of Condensed Matter and Nanosciences, Universite Catholique de Louvain, 1 Place L. Pasteur, B-1348, Louvain-la-Neuve (Belgium); Sorby, M.; Hauback, B.C. [Institute for Energy Technology, P.O. Box 40, N-2027 Kjeller (Norway); Jakobsen, H.J. [Instrument Centre for Solid-State NMR Spectroscopy and Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C (Denmark); Book, D. [School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham, B15 2TT (United Kingdom); Besenbacher, F. [Interdisciplinary Nanoscience Center (iNANO) and Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); Skibsted, J. [Instrument Centre for Solid-State NMR Spectroscopy and Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C (Denmark); Jensen, T.R., E-mail: trj@chem.au.dk [Center for Materials Crystallography (CMC), Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C (Denmark)

    2011-09-15

    Research highlights: > Structural study of the first interpenetrated framework hydride, LiZn{sub 2}(BH{sub 4}){sub 5} > Determination of deuterium positions and revision of crystal structure by PND. > Raman spectroscopy confirms the presence of isolated [Zn{sub 2}(BD{sub 4}){sub 5}]-bar complex anions. > Determination of quadrupole coupling parameters and chemical shifts by {sup 11}B MAS NMR. - Abstract: The crystal structure of LiZn{sub 2}(BH{sub 4}){sub 5} is studied in detail using a combination of powder neutron diffraction (PND), Raman spectroscopy, and {sup 11}B MAS NMR spectroscopy on LiZn{sub 2}(BH{sub 4}){sub 5} and LiZn{sub 2}({sup 11}BD{sub 4}){sub 5}. The aim is to obtain detailed structural knowledge of the first interpenetrated framework hydride compound, LiZn{sub 2}(BD{sub 4}){sub 5} which consists of doubly interpenetrated 3D frameworks built from dinuclear complex ions [Zn{sub 2}(BD{sub 4}){sub 5}]{sup -} and lithium ions. The positions of the deuterium atoms are determined using Rietveld refinement of the PND data and the orientation of one of the four independent BD{sub 4}{sup -} groups is revised. The current data reveal that the structure of [Zn{sub 2}(BD{sub 4}){sub 5}]{sup -} is more regular than previously reported, as are also the coordinations around the Zn and Li atoms. Both Zn and Li atoms are found to coordinate to the BD{sub 4}{sup -} units via the tetrahedral edges. Some distortion of the angles within the BD{sub 4} units is observed, relative to the expected angles of 109.4 for the ideal tetrahedral coordination. Raman spectroscopy confirms bending and stretching modes from the expected terminal and bridging bidentate BH{sub 4}{sup -} and BD{sub 4}{sup -} units. The {sup 11}B MAS NMR spectrum of the satellite transitions resolves two distinct manifolds of spinning sidebands, which allows estimation of the {sup 11}B quadrupole coupling parameters and isotropic chemical shifts for the four distinct {sup 11}B sites of [Zn{sub 2}(BD

  6. Hyperfine interaction and tuning of magnetic anisotropy of Cu doped CoFe{sub 2}O{sub 4} ferrite nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Batoo, Khalid Mujasam, E-mail: khalid.mujasam@gmail.com [King Abdullah Institute for Nanotechnology, King Saud University, P.O. Box-2455, Riyadh 11451 (Saudi Arabia); Salah, Dina [Department of Physics, Ain Shams University, Khalifa El-Maamon, Street, 11566 Cairo (Egypt); Kumar, Gagan; Kumar, Arun; Singh, Mahavir [Department of Physics, Himachal Pradesh University, Summer Hill, Shimla 171005 (India); Abd El-sadek, M. [Nanomaterials Lab, Physics Department, Faculty of Science, South Valley University, Qena 83523 (Egypt); Mir, Feroz Ahmad [University Science Instrumentation Centre, University of Kashmir, Srinagar 190006 (India); Imran, Ahamad [King Abdullah Institute for Nanotechnology, King Saud University, P.O. Box-2455, Riyadh 11451 (Saudi Arabia); Jameel, Daler Adil [School of Physics and Astronomy, Nottingham Nanotechnology and Nanoscience Center, University of Nottingham, NG7 2RD (United Kingdom)

    2016-08-01

    Ferrimagnetic oxides may contain single or multi domain particles which get converted into superparamagnetic state near a critical size. To explore the existence of these particles, we have made Mössbauer and magnetic studies of Cu{sup 2+} substitution effect in CoFe{sub 2−x}O{sub 4} Ferrites (0.0, 0.1, 0.2, 0.3, 0.4, and 0.5). All the samples have a cubic spinel structure with lattice parameters increasing linearly with increase in Cu content. The hysteresis loops yield a saturation magnetization, coercive field, and remanent magnetization that vary significantly with Cu content. The magnetic hysteresis curves shows a reduction in saturation magnetization and an increase in coercitivity with Cu{sup 2+} ion substitution. The anisotropy constant, K{sub 1,} is found strongly dependent on the composition of Cu{sup 2+} ions. The variation of saturation magnetization with increasing Cu{sup 2+} ion content has been explained in the light of Neel's molecular field theory. Mössbauer spectra at room temperature shows two ferrimagnetically relaxed Zeeman sextets. The dependence of Mössbauer parameters such as isomer shift, quadrupole splitting, line width and hyperfine magnetic field on Cu{sup 2+} ion concentration have been discussed. - Highlights: • Synthesis of the nanoparticles of Cu doped CoFe{sub 2}O{sub 4} ferrite nanoparticles. • The samples were characterized for the structural, morphological and magnetic studies using XRD, TEM, VSM and Mossbauer spectroscopy. • It has been found that the all the magnetic and Mossbauer parameters are diluted with the addition of Cu content in the CoFe{sub 2}O{sub 4} matrix. • The Mossbauer and magnetic properties were studied in the light of size of nanoparticles and also with respect to the doping composition.

  7. Fourier Transform Infrared (FTIR) Spectroscopy, Ultraviolet Resonance Raman (UVRR) Spectroscopy, and Atomic Force Microscopy (AFM) for Study of the Kinetics of Formation and Structural Characterization of Tau Fibrils.

    Science.gov (United States)

    Ramachandran, Gayathri

    2017-01-01

    Kinetic studies of tau fibril formation in vitro most commonly employ spectroscopic probes such as thioflavinT fluorescence and laser light scattering or negative stain transmission electron microscopy. Here, I describe the use of Fourier transform infrared (FTIR) spectroscopy, ultraviolet resonance Raman (UVRR) spectroscopy, and atomic force microscopy (AFM) as complementary probes for studies of tau aggregation. The sensitivity of vibrational spectroscopic techniques (FTIR and UVRR) to secondary structure content allows for measurement of conformational changes that occur when the intrinsically disordered protein tau transforms into cross-β-core containing fibrils. AFM imaging serves as a gentle probe of structures populated over the time course of tau fibrillization. Together, these assays help further elucidate the structural and mechanistic complexity inherent in tau fibril formation.

  8. High-Resolution Structure of the Photosynthetic Mn4Ca Catalyst from X-ray Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yachandra, Vittal; Yano, Junko; Kern, Jan; Pushkar, Yulia; Sauer, Kenneth; Glatzel, Pieter; Bergmann, Uwe; Messinger, Johannes; Zouni, Athina; Yachandra, Vittal K.

    2007-08-01

    The application of high-resolution X-ray spectroscopy methods to study the photosynthetic water oxidizing complex, which contains a unique hetero-nuclear catalytic Mn4Ca cluster, are described. Issues of X-ray damage especially at the metal sites in the Mn4Ca cluster are discussed. The structure of the Mn4Ca catalyst at high-resolution which has so far eluded attempts of determination by X-ray diffraction, EXAFS and other spectroscopic techniques has been addressed using polarized EXAFS techniques applied to oriented PS II membrane preparations and PS II single crystals. A review of how the resolution of traditional EXAFS techniques can be improved, using methods such as range-extended EXAFS is presented, and the changes that occur in the structure of the cluster as it advances through the catalytic cycle are described. X-ray absorption and emission techniques (XANES and K? emission) have been used earlier to determine the oxidation states of the Mn4Ca cluster, and in this report we review the use of X-ray resonant Raman spectroscopy to understand the electronic structure of the Mn4Ca cluster as it cycles through the intermediate S-states.

  9. Neutron scattering and nuclear magnetic resonance spectroscopy structural studies of protein-DNA complexes

    Energy Technology Data Exchange (ETDEWEB)

    Bradbury, E.M.; Catasti, P.; Chen, X.; Gupta, G.; Imai, B.; Moyzis, R.; Ratliff, R.; Velupillai, S.

    1996-03-01

    This is the final report of a one-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The project sought to employ advanced biophysical measurements to study the structure of nucleosomes and the structure of origins of DNA replication. The fundamental repeating unit of human chromosomes is the nucleosome, which contains about 200 base pairs of DNA and 9 histone proteins. Genome replication is strictly associated with the reversible acetylations of histones that unfold chromatin to allow access of factors to origins of DNA replications. The authors have studied two major structural problems: (1) the effects of histone acetylation on nucleosome structure, and (2) the structure of DNA origins of replication. They have recently completed preliminary X-ray scattering experiments at Stanford on positioned nucleosomes with defined DNA sequence and length, histone composition and level of acetylation. These experiments have shown that lengths of the DNA and acetylations of the histone H4 result in nucleosome structural changes. To understand internucleosomal interactions and the roles of histone H1 the authors have made preliminary x-ray scatter studies on native dinucleosomes that have demonstrated the feasibility of these experiments. The DNA sequence of the yeast replication origin has been synthesized for structure determination by multi-dimensional NMR spectroscopy.

  10. Structure determination of helical filaments by solid-state NMR spectroscopy

    Science.gov (United States)

    Ahmed, Mumdooh; Spehr, Johannes; König, Renate; Lünsdorf, Heinrich; Rand, Ulfert; Lührs, Thorsten; Ritter, Christiane

    2016-01-01

    The controlled formation of filamentous protein complexes plays a crucial role in many biological systems and represents an emerging paradigm in signal transduction. The mitochondrial antiviral signaling protein (MAVS) is a central signal transduction hub in innate immunity that is activated by a receptor-induced conversion into helical superstructures (filaments) assembled from its globular caspase activation and recruitment domain. Solid-state NMR (ssNMR) spectroscopy has become one of the most powerful techniques for atomic resolution structures of protein fibrils. However, for helical filaments, the determination of the correct symmetry parameters has remained a significant hurdle for any structural technique and could thus far not be precisely derived from ssNMR data. Here, we solved the atomic resolution structure of helical MAVSCARD filaments exclusively from ssNMR data. We present a generally applicable approach that systematically explores the helical symmetry space by efficient modeling of the helical structure restrained by interprotomer ssNMR distance restraints. Together with classical automated NMR structure calculation, this allowed us to faithfully determine the symmetry that defines the entire assembly. To validate our structure, we probed the protomer arrangement by solvent paramagnetic resonance enhancement, analysis of chemical shift differences relative to the solution NMR structure of the monomer, and mutagenesis. We provide detailed information on the atomic contacts that determine filament stability and describe mechanistic details on the formation of signaling-competent MAVS filaments from inactive monomers. PMID:26733681

  11. Role of zero-point vibrational corrections to carbon hyperfine coupling constants in organic π radicals.

    Science.gov (United States)

    Chen, X; Rinkevicius, Z; Ruud, K; Ågren, H

    2013-02-07

    By analyzing a set of organic π radicals, we demonstrate that zero-point vibrational corrections give significant contributions to carbon hyperfine coupling constants, in one case even inducing a sign reversal for the coupling constant. We discuss the implications of these findings for the computational analysis of electron paramagnetic spectra based on hyperfine coupling constants evaluated at the equilibrium geometry of radicals. In particular, we note that a dynamical description that involves the nuclear motion is in many cases necessary in order to achieve a semi-quantitatively predictive theory for carbon hyperfine coupling constants. In addition, we discuss the implications of the strong dependence of the carbon hyperfine coupling constants on the zero-point vibrational corrections for the selection of exchange-correlation functionals in density functional theory studies of these constants.

  12. Nuclear moments of neutron deficient iridium isotopes from laser spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Verney, D.; Le Blanc, F. [IN2P3 CNRS, Institut de Physique Nucleaire (France); Cabaret, L. [Laboratoire Aime Cotton (France); Crawford, J. [McGill University, Physics Department (Canada); Duong, H.T. [Laboratoire Aime Cotton (France); Genevey, J. [IN2P3 CNRS/UJF, Institut des Sciences Nucleaires (France); Huber, G. [Universitaet Mainz, Institut fuer Physik (Germany); Ibrahim, F. [IN2P3 CNRS/UJF, Institut des Sciences Nucleaires (France); Krieg, M. [Universitaet Mainz, Institut fuer Physik (Germany); Lee, J.K.P. [McGill University, Physics Department (Canada); Lunney, D. [IN2P3 CNRS, CSNSM (France); Obert, J.; Oms, J. [IN2P3 CNRS, Institut de Physique Nucleaire (France); Pinard, J. [Laboratoire Aime Cotton (France); Putaux, J.C.; Roussiere, B.; Sauvage, J. [IN2P3 CNRS, Institut de Physique Nucleaire (France); Sebastian, V. [Universitaet Mainz, Institut fuer Physik (Germany)

    2000-08-15

    Laser spectroscopy measurements have been performed on neutron deficient iridium isotopes. The hyperfine structure and isotope shift of the optical Ir I transition 5d{sup 7}6s{sup 24}F{sub 9/2} {sup {yields}} 5d{sup 7}6s6p {sup 6}F{sub 11/2} at 351.5 nm have been studied for the {sup 182-189}Ir, {sup 186}Ir{sup 1}m and {sup 191,193}Ir isotopes. The nuclear magnetic and quadrupole moments were obtained from the HFS measurements and the changes of the mean square charge radii from the IS measurements. A large mean square charge radius change between {sup 187}Ir and {sup 186}Ir and between {sup 186}Ir{sup 1}m and {sup 186}Ir{sup 1}g has been observed.

  13. Structural analysis of bioinspired nano materials with synchrotron far IR spectroscopy.

    Science.gov (United States)

    Seoudi, Rania S; Dowd, Annette; Smith, Brian J; Mechler, Adam

    2016-04-28

    Bioinspired fibres and hierarchical nano-materials are based on the self-assembly of organic building blocks such as polypeptides. Confirming the core structure of such materials is often challenging as they lack the long-range order required by crystallographic methods. Far-IR spectroscopy characterizes the vibrational modes of large molecular units. These vibrational modes are very sensitive to angle strain and second order interactions such as hydrogen bonding. As such, far-IR spectra hold information about the secondary structure and interactions of large biomolecules. Here we analyze the far-IR vibrational spectra of fibrous nano-materials based on three isomeric unnatural tripeptides, Ac-β(3)Leu-β(3)Ile-β(3)Ala, Ac-β(3)Ile-β(3)Ala-β(3)Leu, and Ac-β(3)Ala-β(3)Leu-β(3)Ile. These peptides have well described self-assembly characteristics, forming one-dimensional nanorods that impose tight conformational constraints on the constituent molecules. The synchrotron far-IR spectroscopic results were interpreted by using density functional theory (DFT) modelling based vibrational analysis. The sensitivity of the spectra to peptide conformation was assessed by comparing the experimental spectra with DFT predictions. In high dielectric implicit solvent, intramolecular hydrogen-bonding is inhibited and thus the energy minimized peptide structure remains close to the 14-helix folding characteristic of substituted β(3)-peptides, giving good agreement between the experimental and predicted vibration spectra. In contrast, energy minimization in vacuum alters the peptide conformation leading to intramolecular hydrogen bonds, and hence the predicted vibration spectra do not agree with the experimental data. Therefore, our results demonstrate the ability of far-IR spectroscopy to identify correct structural predictions and thus open the way for using far-IR spectroscopy for the characterization and structural analysis of bioinspired nano-materials and potentially their

  14. Exchange variation of hyperfine characteristics of tetrameric (Mn3(III)Mn(IV) and (Mn3(IV)Mn(III)) clusters

    Science.gov (United States)

    Belinskii, M. I.

    1994-12-01

    The dependences of the cluster g-factor, the effective hyperfine constants A(sub i) and the hyperfine structure of the EPR signal on the exchange interaction were studied for the (Mn3(III)Mn(IV) and (Mn3(IV)Mn(III)) clusters - possible prototypes of the Mn center of Photosystem II in the S2 state. The mixing of the states with different S12 intermediate spins in the Heisenberg model H(sub B) = -2(J12 s1 s2 J-alpha(s1 s3 + s1 s4) + J-beta(s2 s3 + s2 s4) + J34 s3 s4) leads to essential exchange modification of the expectation values the average value of s(sub iz) for each manganese ion. The exchange dependence of the K(sub i) = the average value of s(sub iz)/the average value of S(sub Z) coefficients results in the exchange modification and reduction of the cluster g-factor. The average value of s(sub iz)/the average value of S(sub Z) variations control also the values and signs of the effective hyperfine constants A(sub i). The A(sub i)J(sub lm) exchange dependences for the S = 1/2 ground state of the (Mn2(III)Mn(IV) and (Mn3(IV)Mn(III)) clusters with complex structures were obtained in the framework of the general Heisenberg model of tetramer. The calculated hyperfine structures show a strong dependence on the total spin, intermediate spins and on the variation of the Heisenberg exchange parameters.

  15. Investigation of local magnetism in RZn (R = Ce, Gd, Tb, Dy) and GdCu intermetallic compounds using perturbed angular correlation gamma-gamma spectroscopy; Investigacao do magnetismo local em compostos intermetalicos do tipo RZn (R = Ce, Gd, Tb, Dy) e GdCu pela espectroscopia de correlacao angular gama-gama perturbada

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Brianna Bosch dos

    2010-07-01

    This work presents, from a microscopic point of view, a systematic study of the local magnetism in RZn (R = Ce, Gd, Tb, Dy) and GdCu intermetallic compounds through measurements of hyperfine interactions using the Perturbed Angular Correlation Gamma- Gamma Spectroscopy technique with {sup 111}In {yields} {sup 111}Cd and {sup 140}La {yields} {sup 140}Ce as probe nuclei. As the magnetism in these compounds originates from the 4f electrons of the rare-earth elements it is interesting to observe in a systematic study of RZn compounds the behavior of the magnetic hyperfine field with the variation of the number of 4f electrons in the R element. The use of probe nuclei {sup 140}La {yields} {sup 140}Ce is interesting because Ce{sup +3} ion posses one 4f electron which may contribute to the total hyperfine field, and the results showed anomalous behavior. The results for {sup 111}Cd probe showed that the temperature dependence of the magnetic hyperfine field follows the Brillouin function, and the magnetic hyperfine field decreases linearly with increase of the atomic number of rare earth when plotted as a function of the rare-earth J spin projection, showing that the main contribution to the magnetic hyperfine field in RZn compounds comes from the polarization of the conduction electrons. The results for the electric field gradient measured with {sup 111}Cd for all compounds showed a strong decrease with the atomic number of the rare-earth element. We have therefore assumed that the major contribution to the electric field gradient originates from the 4f electrons of the rare-earths. The measurements of the electric field gradient for GdCu with {sup 111}Cd, after temperature decreases and increases again showed that two different structures, CsCl-type cubic and FeB-type orthorhombic structures co-exist. Finally, it is the first time that measurements of hyperfine parameters have been carried out with theses two probe nuclei in the studied RZn. (author)

  16. Band structure of Heusler compounds studied by photoemission and tunneling spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Arbelo Jorge, Elena

    2011-07-01

    Heusler compounds are key materials for spintronic applications. They have attracted a lot of interest due to their half-metallic properties predicted by band structure calculations. The aim of this work is to evaluate experimentally the validity of the predictions of half metallicity by band structure calculations for two specific Heusler compounds, Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} and Co{sub 2}MnGa. Two different spectroscopy methods for the analysis of the electronic properties were used: Angular Resolved Ultraviolet Photoemission Spectroscopy (ARUPS) and Tunneling Spectroscopy. Heusler compounds are prepared as thin films by RF-sputtering in an ultra high vacuum system. For the characterization of the samples, bulk and surface crystallographic and magnetic properties of Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} and Co{sub 2}MnGa are studied. X-ray and electron diffraction reveal a bulk and surface crossover between two different types of sublattice order (from B2 to L2{sub 1}) with increasing annealing temperature. X-ray magnetic circular dichroism results show that the magnetic properties in the surface and bulk are identical, although the magnetic moments obtained are 5 % below from the theoretically predicted. By ARUPS evidence for the validity of the predicted total bulk density of states (DOS) was demonstrated for both Heusler compounds. Additional ARUPS intensity contributions close to the Fermi energy indicates the presence of a specific surface DOS. Moreover, it is demonstrated that the crystallographic order, controlled by annealing, plays an important role on broadening effects of DOS features. Improving order resulted in better defined ARUPS features. Tunneling magnetoresistance measurements of Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} and Co{sub 2}MnGa based MTJ's result in a Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} spin polarization of 44 %, which is the highest experimentally obtained value for this compound, although it is lower than the 100 % predicted. For Co

  17. Steady-state tryptophan fluorescence spectroscopy study to probe tertiary structure of proteins in solid powders.

    Science.gov (United States)

    Sharma, Vikas K; Kalonia, Devendra S

    2003-04-01

    The purpose of this work was to obtain information about protein tertiary structure in solid state by using steady state tryptophan (Trp) fluorescence emission spectroscopy on protein powders. Beta-lactoglobulin (betaLg) and interferon alpha-2a (IFN) powder samples were studied by fluorescence spectroscopy using a front surface sample holder. Two different sets of dried betaLg samples were prepared by vacuum drying of solutions: one containing betaLg, and the other containing a mixture of betaLg and guanidine hydrochloride. Dried IFN samples were prepared by vacuum drying of IFN solutions and by vacuum drying of polyethylene glycol precipitated IFN. The results obtained from solid samples were compared with the emission scans of these proteins in solutions. The emission scans obtained from protein powders were slightly blue-shifted compared to the solution spectra due to the absence of water. The emission scans were red-shifted for betaLg samples dried from solutions containing GuHCl. The magnitude of the shifts in lambda(max) depended on the extent of drying of the samples, which was attributed to the crystallization of GuHCl during the drying process. The shifts in the lambda(max) of the Trp emission spectrum are associated with the changes in the tertiary structure of betaLg. In the case of IFN, the emission scans obtained from PEG-precipitated and dried sample were different compared to the emission scans obtained from IFN in solution and from vacuum dried IFN. The double peaks observed in this sample were attributed to the unfolding of the protein. In the presence of trehalose, the two peaks converged to form a single peak, which was similar to solution emission spectra, whereas no change was observed in the presence of mannitol. We conclude that Trp fluorescence spectroscopy provides a simple and reliable means to characterize Trp microenvironment in protein powders that is related to the tertiary conformation of proteins in the solid state. This study shows

  18. Using polarized Raman spectroscopy and the pseudospectral method to characterize molecular structure and function

    Science.gov (United States)

    Weisman, Andrew L.

    Electronic structure calculation is an essential approach for determining the structure and function of molecules and is therefore of critical interest to physics, chemistry, and materials science. Of the various algorithms for calculating electronic structure, the pseudospectral method is among the fastest. However, the trade-off for its speed is more up-front programming and testing, and as a result, applications using the pseudospectral method currently lag behind those using other methods. In Part I of this dissertation, we first advance the pseudospectral method by optimizing it for an important application, polarized Raman spectroscopy, which is a well-established tool used to characterize molecular properties. This is an application of particular importance because often the easiest and most economical way to obtain the polarized Raman spectrum of a material is to simulate it; thus, utilization of the pseudospectral method for this purpose will accelerate progress in the determination of molecular properties. We demonstrate that our implementation of Raman spectroscopy using the pseudospectral method results in spectra that are just as accurate as those calculated using the traditional analytic method, and in the process, we derive the most comprehensive formulation to date of polarized Raman intensity formulas, applicable to both crystalline and isotropic systems. Next, we apply our implementation to determine the orientations of crystalline oligothiophenes -- a class of materials important in the field of organic electronics -- achieving excellent agreement with experiment and demonstrating the general utility of polarized Raman spectroscopy for the determination of crystal orientation. In addition, we derive from first-principles a method for using polarized Raman spectra to establish unambiguously whether a uniform region of a material is crystalline or isotropic. Finally, we introduce free, open-source software that allows a user to determine any of a

  19. Study of polonium isotopes ground state properties by simultaneous atomic- and nuclear-spectroscopy

    CERN Multimedia

    Koester, U H; Kalaninova, Z; Imai, N

    2007-01-01

    We propose to systematically study the ground state properties of neutron deficient $^{192-200}$Po isotopes by means of in-source laser spectroscopy using the ISOLDE laser ion source coupled with nuclear spectroscopy at the detection setup as successfully done before by this collaboration with neutron deficient lead isotopes. The study of the change in mean square charge radii along the polonium isotope chain will give an insight into shape coexistence above the mid-shell N = 104 and above the closed shell Z = 82. The hyperfine structure of the odd isotopes will also allow determination of the nuclear spin and the magnetic moment of the ground state and of any identifiable isomer state. For this study, a standard UC$_{x}$ target with the ISOLDE RILIS is required for 38 shifts.

  20. Detection of underground structures using UAV and field spectroscopy for defence and security in Cyprus

    Science.gov (United States)

    Melillos, George; Themistocleous, Kyriacos; Prodromou, Maria; Hadjimitsis, Diofantos G.

    2017-10-01

    The purpose of this paper is to present the results obtained from unmanned aerial vehicle (UAV) and field spectroscopy campaigns for detecting underground structures. Underground structures can affect their surrounding landscapes in different ways, such as soil moisture content, soil composition and vegetation vigor. The last is often observed on the ground as a crop mark; a phenomenon which can be used as a proxy to denote the presence of underground non-visible structures. A number of vegetation indices such as the Normalized Difference Vegetation Index (NDVI), Simple Ratio (SR), Difference Vegetation Index (DVI) and Soil Adjusted Vegetation Index (SAVI) were utilized for the development of a vegetation index-based procedure aiming at the detection of underground military structures by using existing vegetation indices or other in-band algorithms. The measurements were taken at the following test areas such as: (a) vegetation area covered with the vegetation (barley), in the presence of an underground military structure (b) vegetation area covered with the vegetation (barley), in the absence of an underground military structure.

  1. Structure and Dynamics of Urea/Water Mixtures Investigated by Vibrational Spectroscopy and Molecular Dynamics Simulation

    Science.gov (United States)

    Carr, J. K.; Buchanan, L. E.; Schmidt, J. R.; Zanni, M. T.; Skinner, J. L.

    2013-01-01

    Urea/water is an archetypical “biological” mixture, and is especially well known for its relevance to protein thermodynamics, as urea acts as a protein denaturant at high concentration. This behavior has given rise to an extended debate concerning urea’s influence on water structure. Based on a variety of methods and of definitions of water structure, urea has been variously described as a structure-breaker, a structure-maker, or as remarkably neutral towards water. Because of its sensitivity to microscopic structure and dynamics, vibrational spectroscopy can help resolve these debates. We report experimental and theoretical spectroscopic results for the OD stretch of HOD/H2O/urea mixtures (linear IR, 2DIR, and pump-probe anisotropy decay) and for the CO stretch of urea-D4/D2O mixtures (linear IR only). Theoretical results are obtained using existing approaches for water, and a modification of a frequency map developed for acetamide. All absorption spectra are remarkably insensitive to urea concentration, consistent with the idea that urea only very weakly perturbs water structure. Both this work and experiments by Rezus and Bakker, however, show that water’s rotational dynamics are slowed down by urea. Analysis of the simulations casts doubt on the suggestion that urea immobilizes particular doubly hydrogen bonded water molecules. PMID:23841646

  2. Hyperfine coupling constants from internally contracted multireference perturbation theory

    CERN Document Server

    Shiozaki, Toru

    2016-01-01

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

  3. Applications of pulsed EPR spectroscopy to structural studies of sulfite oxidizing enzymes

    Energy Technology Data Exchange (ETDEWEB)

    Klein, Eric L.; Astashkin, Andrei V.; Raitsimring, Arnold M.; Enemark, John H.

    2013-01-01

    Sulfite oxidizing enzymes (SOEs), including sulfite oxidase (SO) and bacterial sulfite dehydrogenase (SDH), catalyze the oxidation of sulfite (SO32-) to sulfate (SO42-). The active sites of SO and SDH are nearly identical, each having a 5-coordinate, pseudo-square-pyramidal Mo with an axial oxo ligand and three equatorial sulfur donor atoms. One sulfur is from a conserved Cys residue and two are from a pyranopterindithiolene (molybdopterin, MPT) cofactor. The identity of the remaining equatorial ligand, which is solvent-exposed, varies during the catalytic cycle. Numerous in vitro studies, particularly those involving electron paramagnetic resonance (EPR) spectroscopy of the Mo(V) states of SOEs, have shown that the identity and orientation of this exchangeable equatorial ligand depends on the buffer pH, the presence and concentration of certain anions in the buffer, as well as specific point mutations in the protein. Until very recently, however, EPR has not been a practical technique for directly probing specific structures in which the solvent-exposed, exchangeable ligand is an O, OH-, H2O, SO32-, or SO42- group, because the primary O and S isotopes (16O and 32S) are magnetically silent (I = 0). This review focuses on the recent advances in the use of isotopic labeling, variable-frequency high resolution pulsed EPR spectroscopy, synthetic model compounds, and DFT calculations to elucidate the roles of various anions, point mutations, and steric factors in the formation, stabilization, and transformation of SOE active site structures.

  4. X-ray absorption spectroscopy investigation of structurally modified lithium niobate crystals

    Energy Technology Data Exchange (ETDEWEB)

    Vitova, Tonya

    2008-02-15

    The type and concentration of impurity centers in different valence states are crucial for tuning the photorefractive properties of doped Lithium Niobate (LN) crystals. X-ray Absorption Spectroscopy (XAS) is an appropriate tool for studying the local structure of impurity centers. XAS combined with absorption in UV/VIS/IR and High Resolution X-ray Emission Spectroscopy (HRXES) provide information about the valence state of the dopant ions in as-grown, reduced or oxidized doped LN crystals. Cu (Cu{sup 1+} and Cu{sup 2+}) and Fe (Fe{sup 2+} and Fe{sup 3+}) atoms are found in two different valence states, whereas there are indications for a third Mn valency, in addition to Mn{sup 2+} and Mn{sup 3+} in manganese-doped LN crystals. One of the charge compensation mechanisms during reduction of copper- doped LN crystals is outgassing of oxygen atoms. Cu ions in the reduced crystals have at least two different site symmetries: twofold (Cu{sup 1+}) and sixfold (Cu{sup 2+}) coordinated by O atoms. Fe and Mn atoms are coordinated by six O atoms. Cu and Fe ions are found to occupy only Li sites, whereas Mn ions are also incorporated into Li and Nb sites. The refractive index change in LN crystals irradiated with {sup 3}He{sup 2+} ions is caused by structurally disordered centers, where Nb atoms are displaced from normal crystallographic sites and Li or/and O vacancies are present. (orig.)

  5. Fluorescence correlation spectroscopy shows that monomeric polyglutamine molecules form collapsed structures in aqueous solutions

    Science.gov (United States)

    Crick, Scott L.; Jayaraman, Murali; Frieden, Carl; Wetzel, Ronald; Pappu, Rohit V.

    2006-01-01

    We have used fluorescence correlation spectroscopy measurements to quantify the hydrodynamic sizes of monomeric polyglutamine as a function of chain length (N) by measuring the scaling of translational diffusion times (τD) for the peptide series (Gly)-(Gln)N-Cys-Lys2 in aqueous solution. We find that τD scales with N as τoNν and therefore ln(τD) = ln(τo) + νln(N). The values for ν and ln(τo) are 0.32 ± 0.02 and 3.04 ± 0.08, respectively. Based on these observations, we conclude that water is a polymeric poor solvent for polyglutamine. Previous studies have shown that monomeric polyglutamine is intrinsically disordered. These observations combined with our fluorescence correlation spectroscopy data suggest that the ensemble for monomeric polyglutamine is made up of a heterogeneous collection of collapsed structures. This result is striking because the preference for collapsed structures arises despite the absence of residues deemed to be hydrophobic in the sequence constructs studied. Working under the assumption that the driving forces for collapse are similar to those for aggregation, we discuss the implications of our results for the thermodynamics and kinetics of polyglutamine aggregation, a process that has been implicated in the molecular mechanism of Huntington's disease. PMID:17075061

  6. Hyperfine interactions of Er3 + ions in Y2SiO5 : Electron paramagnetic resonance in a tunable microwave cavity

    Science.gov (United States)

    Chen, Yu-Hui; Fernandez-Gonzalvo, Xavier; Horvath, Sebastian P.; Rakonjac, Jelena V.; Longdell, Jevon J.

    2018-01-01

    The hyperfine structure of the ground state of erbium-doped yttrium orthosilicate is analyzed with the use of electron paramagnetic resonance experiments in a tunable microwave resonator. This work was prompted by the disagreement between a recent measurement made at zero magnetic field and a previously published spin Hamiltonian. The ability to vary magnetic field strength, resonator frequency, and the orientation of our sample enabled us to monitor how the frequencies of hyperfine transitions change as a function of a vector magnetic field. We arrived at a different set of spin Hamiltonian parameters, which are also broadly consistent with the existing data. We discuss the reliability of our spin Hamiltonian parameters to make predictions outside the magnetic field and frequency regimes of our data. We also discuss why it proved to be difficult to determine spin Hamiltonian parameters for this material and present data collection strategies that improve the model reliability.

  7. X-ray absorption spectroscopy for the structural investigation of self-assembled-monolayer-directed mineralization.

    Science.gov (United States)

    Lee, Jonathan R I; Bagge-Hansen, Michael; Willey, Trevor M; Meulenberg, Robert W; Nielsen, Michael H; Tran, Ich C; van Buuren, Tony

    2013-01-01

    Self-assembled monolayers (SAMs) of organothiol molecules prepared on noble metal substrates are known to exert considerable influence over biomineral nucleation and growth and, as such, offer model templates for investigation of the processes of directed biomineralization. Identifying the structural evolution of SAM/crystal systems is essential for a more comprehensive understanding of the mechanisms by which organic monolayers mediate mineral growth. X-ray absorption spectroscopy (XAS) provides the attractive ability to study SAM structure at critical stages throughout the processes of crystallization in SAM/mineral systems. Here, we discuss important theoretical and experimental considerations for designing and implementing XAS studies of SAM/mineral systems. © 2013 Elsevier Inc. All rights reserved.

  8. Exchanging conformations of a hydroformylation catalyst structurally characterized using two-dimensional vibrational spectroscopy.

    Science.gov (United States)

    Panman, Matthijs R; Vos, Jannie; Bocokić, Vladica; Bellini, Rosalba; de Bruin, Bas; Reek, Joost H N; Woutersen, Sander

    2013-12-16

    Catalytic transition-metal complexes often occur in several conformations that exchange rapidly (structures are difficult to characterize with conventional methods. Here, we determine specific bond angles in the two rapidly exchanging solution conformations of the hydroformylation catalyst (xantphos)Rh(CO)2H using two-dimensional vibrational spectroscopy, a method that can be applied to any catalyst provided that the exchange between its conformers occurs on a time scale of a few picoseconds or slower. We find that, in one of the conformations, the OC-Rh-CO angle deviates significantly from the canonical value in a trigonal-bipyramidal structure. On the basis of complementary density functional calculations, we ascribe this effect to attractive van der Waals interaction between the CO and the xantphos ligand.

  9. Conformational Structure of Tyrosine, Tyrosyl-Glycine, and Tyrosyl-Glycyl-Glycine by Double Resonance Spectroscopy

    Science.gov (United States)

    Abo-Riziq, Ali; Grace, Louis; Crews, Bridgit; Callahan, Michael P,; van Mourik, Tanja; de Vries, Mattanjah S,

    2011-01-01

    We investigated the variation in conformation for the amino acid tyrosine (Y), alone and in the small peptides tyrosine-glycine (YC) and tyrosine-glycine-glycine (YGG), in the gas phase by using UV-UV and IR-UV double resonance spectroscopy and density functional theory calculations. For tyrosine we found seven different conformations, for YG we found four different conformations, and for YGG we found three different conformations. As the peptides get larger, we observe fewer stable conformers, despite the increasing complexity and number of degrees of freedom. We find structural trends similar to those in phenylalanine-glycine glycine (FGG) and tryptophan-glycine-glycine (WGG)j however) the effect of dispersive forces in FGG for stabilizing a folded structure is replaced by that of hydrogen bonding in YGG.

  10. Determination of Cellulose Fiber Structure Using IR Reflectance Spectroscopy of Paper

    Science.gov (United States)

    Derkacheva, O. Yu.

    2015-01-01

    A rapid and non-destructive method for analyzing the structure of cellulose fibers using IR reflectance spectroscopy from a paper surface was developed and verified for correctness. IR absorption and reflectance spectra of standard paper samples of known composition (sheets made of four fibers of different origin without additives and with additives of kaolin and chalk) were analyzed. Good correlations between these two spectral methods were found for the studied samples. Calibration curves were useful for assessing the structure of cellulose samples from XVIth century historical paper. Data on the degree of cellulose ordering that were obtained from the paper reflectance spectra indicated that the studied sheets consisted mainly of flax fibers with added cotton. This agreed fully with the historical fact that the studied samples were rag papers.

  11. Free volume structure of realgar α-As4S4 by positron annihilation lifetime spectroscopy

    Science.gov (United States)

    Shpotyuk, O.; Ingram, A.; Demchenko, P.

    2015-04-01

    Atomic-deficient free volume structure of realgar α-As4S4, the low-temperature modification, of tetraarsenic tetrasulfide polymorphs, is studied using positron annihilation lifetime spectroscopy. Eventual channels of positron annihilation in this molecular crystal are shown to be connected with low electron density entities around cage As4S4 molecules composing realgar-type structure of monoclinic P21/n space group. The overlapped spaces of bond-free solid angles around S atoms forming self-closed As4S4 molecules contribute preferentially to positron trapping modes, while a competitive influence of bound positron-electron states (positronium) stabilized in intermolecular spaces occurs also to be essential in the decomposed lifetime spectra too.

  12. Ex situ elaborated proximity mesoscopic structures for ultrahigh vacuum scanning tunneling spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Stolyarov, V. S. [UMR 7588, Institut des Nanosciences de Paris, UPMC Univ Paris 06, Sorbonne Universités, F-75005 Paris (France); CNRS, UMR 7588, Institut des Nanosciences de Paris, F-75005 Paris (France); Institute of Solid State Physics RAS, 142432 Chernogolovka (Russian Federation); Moscow Institute of Physics and Technology, 141700 Dolgoprudny (Russian Federation); Kazan Federal University, 420008 Kazan (Russian Federation); Moscow State University, 119991 Moscow (Russian Federation); Cren, T., E-mail: tristan.cren@upmc.fr; Debontridder, F.; Brun, C. [UMR 7588, Institut des Nanosciences de Paris, UPMC Univ Paris 06, Sorbonne Universités, F-75005 Paris (France); CNRS, UMR 7588, Institut des Nanosciences de Paris, F-75005 Paris (France); Veshchunov, I. S. [Université de Bordeaux, LP2N, 351 cours de la Libération, F-33405 Talence (France); Institute of Solid State Physics RAS, 142432 Chernogolovka (Russian Federation); Skryabina, O. V. [Institute of Solid State Physics RAS, 142432 Chernogolovka (Russian Federation); Rusanov, A. Yu. [LLC “Applied radiophysics” 142432 Chernogolovka (Russian Federation); Roditchev, D. [UMR 7588, Institut des Nanosciences de Paris, UPMC Univ Paris 06, Sorbonne Universités, F-75005 Paris (France); CNRS, UMR 7588, Institut des Nanosciences de Paris, F-75005 Paris (France); LPEM-UMR 8213, CNRS, ESPCI-ParisTech, UPMC, 10 rue Vauquelin, F-75005 Paris (France)

    2014-04-28

    We apply ultrahigh vacuum Scanning Tunneling Spectroscopy (STS) at ultra-low temperature to study proximity phenomena in metallic Cu in contact with superconducting Nb. In order to solve the problem of Cu-surface contamination, Cu(50 nm)/Nb(100 nm) structures are grown by respecting the inverted order of layers on SiO{sub 2}/Si substrate. Once transferred into vacuum, the samples are cleaved at the structure-substrate interface. As a result, a contamination-free Cu-surface is exposed in vacuum. It enables high-resolution STS of superconducting correlations induced by proximity from the underlying superconducting Nb layer. By applying magnetic field, we generate unusual proximity-induced superconducting vortices and map them with a high spatial and energy resolution. The suggested method opens a way to access local electronic properties of complex electronic mesoscopic devices by performing ex situ STS under ultrahigh vacuum.

  13. Structural changes in a-Si:H studied by x-ray photoemission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Sheng, S.; Sacher, E.; Yelon, A.; Branz, H.M.; Masson, D.P.

    1999-07-01

    X-ray irradiation-induced structural changes in undoped a-Si:H have been investigated in detail by X-ray photoemission spectroscopy (XPS). The Si2s and the Si2p peaks were found to shift simultaneously to lower bonding energies, by the same amount, with X-ray irradiation. The shifts are near saturation, at about 0.1 eV, after one hour of irradiation at the intensity used; they can be reversed almost completely, seemingly with an activation energy lower than that for the metastable changes in electronic properties (Staebler-Wronski effect). The present results suggest that essentially the whole Si network structure is affected by the X-ray irradiation.

  14. Study on the coordination structure of pt sorbed on bacterial cells using x-ray absorption fine structure spectroscopy.

    Directory of Open Access Journals (Sweden)

    Kazuya Tanaka

    Full Text Available Biosorption has been intensively investigated as a promising technology for the recovery of precious metals from solution. However, the detailed mechanism responsible for the biosorption of Pt on a biomass is not fully understood because of a lack of spectroscopic studies. We applied X-ray absorption fine structure spectroscopy to elucidate the coordination structure of Pt sorbed on bacterial cells. We examined the sorption of Pt(II and Pt(IV species on bacterial cells of Bacillus subtilis and Shewanella putrefaciens in NaCl solutions. X-ray absorption near-edge structure and extended X-ray absorption fine structure (EXAFS of Pt-sorbed bacteria suggested that Pt(IV was reduced to Pt(II on the cell's surface, even in the absence of an organic material as an exogenous electron donor. EXAFS spectra demonstrated that Pt sorbed on bacterial cells has a fourfold coordination of chlorine ions, similar to PtCl42-, which indicated that sorption on the protonated amine groups of the bacterial cells. This work clearly demonstrated the coordination structure of Pt sorbed on bacterial cells. The findings of this study will contribute to the understanding of Pt biosorption on biomass, and facilitate the development of recovery methods for rare metals using biosorbent materials.

  15. Structure and dynamics of a conformationally constrained nitroxide side chain and applications in EPR spectroscopy.

    Science.gov (United States)

    Fleissner, Mark R; Bridges, Michael D; Brooks, Evan K; Cascio, Duilio; Kálai, Tamás; Hideg, Kálmán; Hubbell, Wayne L

    2011-09-27

    A disulfide-linked nitroxide side chain (R1) is the most widely used spin label for determining protein topology, mapping structural changes, and characterizing nanosecond backbone motions by site-directed spin labeling. Although the internal motion of R1 and the number of preferred rotamers are limited, translating interspin distance measurements and spatial orientation information into structural constraints is challenging. Here, we introduce a highly constrained nitroxide side chain designated RX as an alternative to R1 for these applications. RX is formed by a facile cross-linking reaction of a bifunctional methanethiosulfonate reagent with pairs of cysteine residues at i and i + 3 or i and i + 4 in an α-helix, at i and i + 2 in a β-strand, or with cysteine residues in adjacent strands in a β-sheet. Analysis of EPR spectra, a crystal structure of RX in T4 lysozyme, and pulsed electron-electron double resonance (ELDOR) spectroscopy on an immobilized protein containing RX all reveal a highly constrained internal motion of the side chain. Consistent with the constrained geometry, interspin distance distributions between pairs of RX side chains are narrower than those from analogous R1 pairs. As an important consequence of the constrained internal motion of RX, spectral diffusion detected with ELDOR reveals microsecond internal motions of the protein. Collectively, the data suggest that the RX side chain will be useful for distance mapping by EPR spectroscopy, determining spatial orientation of helical segments in oriented specimens, and measuring structural fluctuations on the microsecond time scale.

  16. Application of fluorescent and vibration spectroscopy for septic serum human albumin structure deformation during pathology

    Science.gov (United States)

    Zyubin, A.; Konstantinova, E.; Slezhkin, V.; Matveeva, K.; Samusev, I.; Bryukhanov, V.

    2017-12-01

    In this paper we perform results of conformational analysis of septic human serum albumin (HSA) carried out by Raman spectroscopy (RS), infrared (IR) spectroscopy and fluorescent spectroscopy. The main vibrational groups were identified and analyzed for septic HSA and its health control. Comparison between Raman and IR results were done. Fluorescent spectral changes of Trp-214 group were analyzed. Application of Raman, IR spectroscopy, fluorescent spectroscopy for conformational changes study of HSA during pathology were shown.

  17. Phase transitions of natural corals monitored by ESR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Vongsavat, V. [Department of Chemistry, Faculty of Science, Mahidol University, Rama VI Road, Rajathevi, Bangkok 10400 (Thailand); Winotai, P. [Department of Chemistry, Faculty of Science, Mahidol University, Rama VI Road, Rajathevi, Bangkok 10400 (Thailand); Meejoo, S. [Department of Chemistry, Faculty of Science, Mahidol University, Rama VI Road, Rajathevi, Bangkok 10400 (Thailand)]. E-mail: scsmj@mahidol.ac.th

    2006-01-15

    The main purpose of this work is to present a systematic study of structure of marine exoskeletons, Acropora coral and its structural transformation upon heat treatments. The coralline sample was ground and characterized as powder throughout this work. Structural identifications of all samples have been confirmed using X-ray diffraction and IR spectroscopy. It was clearly found that the fresh specimen is made of aragonite, a common phase of the mineral CaCO{sub 3}. Thermal analyses, DSC and TGA were used to monitor structural and thermal decompositions and an irreversible solid-state phase transition from aragonite to calcite of the marine carbonate. Next, the coral powder was annealed at specific temperatures over the range 350-900 deg. C, and the effects of heat treatment on the structure of coralline samples were carefully studied by Rietveld refinement method. In addition, we have examined Mn{sup 2+} paramagnetic ions and free radicals present in the coral and changes of those upon heating by using ESR spectroscopy. The local environments of Mn{sup 2+} ions were verified from the calculated ESR spectra using appropriate spin Hamiltonian parameters, i.e. gyromagnetic tensor g , zero-field splitting D and hyperfine tensor A . This work reported structures and compositions as well as physical, chemical and thermal properties of the coralline material upon heat treatments qualitatively and quantitatively.

  18. Prion structure investigated in situ, ex vivo, and in vitro by FTIR spectroscopy

    Science.gov (United States)

    Kneipp, Janina; Miller, Lisa M.; Spassov, Sashko; Sokolowski, Fabian; Lasch, Peter; Beekes, Michael; Naumann, Dieter

    2004-07-01

    Syrian hamster nervous tissue was investigated by FTIR microspectroscopy with conventional and synchrotron infrared light sources. Various tissue structures from the cerebellum and medulla oblongata of scrapie-infected and control hamsters were investigated at a spatial resolution of 50 μm. Single neurons in dorsal root ganglia of scrapie-infected hamsters were analyzed by raster scan mapping at 6 μm spatial resolution. These measurements enabled us to (i) scrutinize structural differences between infected and non-infected tissue and (ii) analyze for the first time the distribution of different protein structures in situ within single nerve cells. Single nerve cells exhibited areas of increased β-sheet content, which co-localized consistently with accumulations of the pathological prion protein (PrPSc). Spectral data were also obtained from purified, partly proteinase K digested PrPSc isolated from scrapie-infected nervous tissue of hamsters to elucidate similarities/dissimilarities between prion structure in situ and ex vivo. A further comparison is drawn to the recombinant Syrian hamster prion protein SHaPrP90-232, whose in vitro transition from the predominantly a-helical isoform to β-sheet rich oligomeric structures was also investigated by FTIR spectroscopy.

  19. Four-level N-scheme crossover resonances in Rb saturation spectroscopy in magnetic fields

    CERN Document Server

    Scotto, Stefano; Rizzo, Carlo; Arimondo, Ennio

    2015-01-01

    We perform saturated absorption spectroscopy on the D$\\_2$ line for room temperature rubidium atoms immersed in magnetic fields within the 0.05-0.13 T range. At those medium-high field values the hyperfine structure in the excited state is broken by the Zeeman effect, while in the ground state hyperfine structure and Zeeman shifts are comparable. The observed spectra are composed by a large number of absorption lines. We identify them as saturated absorptions on two-level systems, on three-level systems in a V configuration and on four-level systems in a N or double-N configuration where two optical transitions not sharing a common level are coupled by spontaneous emission decays. We analyze the intensity of all those transitions within a unified simple theoretical model. We concentrate our attention on the double-N crossovers signals whose intensity is very large because of the symmetry in the branching ratios of the four levels. We point out that these structures, present in all alkali atoms at medium-high ...

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

    Science.gov (United States)

    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.

  1. Transition from spin-orbit to hyperfine interaction dominated spin relaxation in a cold fluid of dipolar excitons

    Science.gov (United States)

    Finkelstein, Ran; Cohen, Kobi; Jouault, Benoit; West, Ken; Pfeiffer, Loren N.; Vladimirova, Masha; Rapaport, Ronen

    2017-08-01

    We measure the spin-resolved transport of dipolar excitons in a biased GaAs double quantum well structure. From these measurements we extract both spin lifetime and mobility of the excitons. We find that below a temperature of 4.8 K there is a sharp increase in the spin lifetime of the excitons, together with a sharp reduction in their mobility. Below a critical power the spin lifetime increases with increasing mobility and density, while above the critical power the opposite trend is observed. We interpret this transition as evidence of the interplay between two different spin dephasing mechanisms: at low mobility the dephasing is dominated by the hyperfine interaction with the lattice nuclei spins, while at higher mobility the spin-orbit interaction dominates and a Dyakonov-Perel spin relaxation takes over. The excitation power and temperature regime where the hyperfine interaction induced spin dephasing is observed correlates with the regime where a dark dipolar quantum liquid was reported recently on a similar sample.

  2. Tin in silicate glasses: structure, thermodynamics and kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Verena; Ksenofontov, Vadim [Johannes Gutenberg-Universitaet Mainz, Institut fuer Anorganische Chemie und Analytische Chemie (Germany); Aigner, Maria-Louisa; Pfeiffer, Thomas; Sprenger, Dirk [Schott AG Mainz (Germany); Felser, Claudia, E-mail: felser@uni-mainz.de [Johannes Gutenberg-Universitaet Mainz, Institut fuer Anorganische Chemie und Analytische Chemie (Germany)

    2008-04-15

    In this work Moessbauer spectroscopy is used to investigate the oxidation states and structures of tin in silicate glasses. Thermal treatment of the glasses in atmospheres with varying oxygen partial pressure leads to the simultaneous appearance of reduction and diffusion. Experiments with varying treatment time give the opportunity to study diffusion and reduction processes in detail. Comparison of the hyperfine parameters of reference materials with measured parameter provides information about the local surroundings of the tin atoms. An octahedral surrounding for Sn{sup 4+} is presumed, while Sn{sup 2+} and three oxygen atoms form a tetrahedral coordination.

  3. Structure of the ethylammonium nitrate surface: an X-ray reflectivity and vibrational sum frequency spectroscopy study.

    Science.gov (United States)

    Niga, Petru; Wakeham, Deborah; Nelson, Andrew; Warr, Gregory G; Rutland, Mark; Atkin, Rob

    2010-06-01

    X-ray reflectivity and vibrational sum frequency spectroscopy are used to probe the structure of the ethylammonium nitrate (EAN)-air interface. X-ray reflectivity reveals that the EAN-air interface is structured and consists of alternating nonpolar and charged layers that extend 31 A into the bulk. Vibrational sum frequency spectroscopy reveals interfacial cations have their ethyl moieties oriented toward air, with the CH(3) C(3) axis positioned approximately 36.5 degrees from interface normal. This structure is invariant between 15 and 51 degrees C. On account of its molecular symmetry, the orientation of the nitrate anion cannot be determined with certainty.

  4. Structural classification of the amide I sites of a beta-hairpin with isotope label 2DIR spectroscopy

    NARCIS (Netherlands)

    Roy, Santanu; Jansen, Thomas L. C.; Knoester, Jasper

    2010-01-01

    We present a theoretical study of the possibility to use isotope label two-dimensional infrared (2DIR) spectroscopy to obtain site specific structural information in trpzip2. This small beta-hairpin peptide was designed as a model system for studying protein folding in beta-sheet structures. In

  5. Short-range structure in (partially) crystalline potato starch determined with attenuated total reflectance Fourier-transform IR spectroscopy

    NARCIS (Netherlands)

    Vliegenthart, J.F.G.; Soest, J.J.G. van; Tournois, H.; Wit, D. de

    1995-01-01

    A fast and direct method, based on infrared spectroscopy, for quantitative determination of starch short-range structure has been developed. The IR spectrum of starch is sensitive to changes in short-range structure in the C—C and C—O stretching region at 1300-800 cm−1. The IR absorbance band at

  6. Relative stability of protein structures determined by X-ray crystallography or NMR spectroscopy : A molecular dynamics simulation study

    NARCIS (Netherlands)

    Fan, H; Mark, AE

    2003-01-01

    The relative stability of protein structures determined by either X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy has been investigated by using molecular dynamics simulation techniques. Published structures of 34 proteins containing between 50 and 100 residues have been

  7. Studies of the structure of insulin fibrils by Fourier transform infrared (FTIR) spectroscopy and electron microscopy.

    Science.gov (United States)

    Nielsen, L; Frokjaer, S; Carpenter, J F; Brange, J

    2001-01-01

    Fibril formation (aggregation) of insulin was investigated in acid media by visual inspection, transmission electron microscopy (TEM), and Fourier transform infrared (FTIR) spectroscopy. Insulin fibrillated faster in hydrochloric acid than in acetic acid at elevated temperatures, whereas the fibrillation tendencies were reversed at ambient temperatures. Electron micrographs showed that bovine insulin fibrils consisted of long fibers with a diameter of 5 to 10 nm and lengths of several microns. The fibrils appeared either as helical filaments (in hydrochloric acid) or arranged laterally in bundles (in acetic acid, NaCl). Freeze-thawing cycles broke the fibrils into shorter segments. FTIR spectroscopy showed that the native secondary structure of insulin was identical in hydrochloric acid and acetic acid, whereas the secondary structure of fibrils formed in hydrochloric acid was different from that formed in acetic acid. Fibrils of bovine insulin prepared by heating or agitating an acid solution of insulin showed an increased content of beta-sheet (mostly intermolecular) and a decrease in the intensity of the alpha-helix band. In hydrochloric acid, the frequencies of the beta-sheet bands depended on whether the fibrillation was induced by heating or agitation. This difference was not seen in acetic acid. Freeze-thawing cycles of the fibrils in hydrochloric acid caused an increase in the intensity of the band at 1635 cm(-1) concomitant with reduction of the band at 1622 cm(-1). The results showed that the structure of insulin fibrils is highly dependent on the composition of the acid media and on the treatment. Copyright 2001 Wiley-Liss Inc. and the American Pharmaceutical Association J Pharm Sci 90: 29-37, 2001

  8. The spectroscopy and photochemistry of quinioline structural isomers: (E)- and (Z)-phenylvinylnitrile

    Energy Technology Data Exchange (ETDEWEB)

    Mehta-Hurt, Deepali N.; Korn, Joseph A.; Navotnaya, Polina; Parobek, Alexander P.; Clayton, Rachel M.; Zwier, Timothy S., E-mail: zwier@purdue.edu [Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907-2084 (United States)

    2015-08-21

    In Titan’s atmosphere, photochemical pathways that lead to nitrogen heteroaromatics may incorporate photoisomerization of their structural isomers as a final step. (E)- and (Z)-phenylvinylnitrile ((E)- and (Z)-PVN, C{sub 6}H{sub 5} —CH=CHCN) are structural isomers of quinoline that themselves possess extensive absorptions in the ultraviolet, and thus may engage in such photoisomerization pathways. The present study explores the vibronic spectroscopy and photo-induced isomerization of gas-phase (E)- and (Z)-PVN in the 33,600-35,850 cm{sup −1} region under jet-cooled conditions. The S{sub 0}-S{sub 1} origins for (E)- and (Z)-PVN have been identified at 33 827 cm{sup −1} and 33 707 cm{sup −1}, respectively. Isomer-specific UV-UV hole-burning and UV depletion spectra reveal sharp vibronic structure that extends over almost 2000 cm{sup −1}, with thresholds for fast non-radiative decay identified by a comparison between hole-burning and UV depletion spectra. Dispersed fluorescence spectra of the two isomers enable the assignment of many low frequency transitions in both molecules, aided by harmonic frequency calculations (B3LYP/6-311++G(d,p)) and a comparison with the established spectroscopy of phenylvinylacetylene, the ethynyl counterpart to PVN. Both isomers are proven to be planar in both the S{sub 0} ground and S{sub 1} electronic excited states. (E)-PVN exhibits extensive Duschinsky mixing involving out-of-plane modes whose frequencies and character change significantly in the ππ{sup ∗} transition, which modulates the degree of single- and double-bond character along the vinylnitrile substituent. This same mixing is much less evident in (Z)-PVN. The spectroscopic characterization of (E)- and (Z)-PVN served as the basis for photoisomerization experiments using ultraviolet hole-filling spectroscopy carried out in a reaction tube affixed to the pulsed valve. Successful interconversion between (E) and (Z)-PVN was demonstrated via ultraviolet hole

  9. Structural studies of sputtered MOS(2) films by angle-resolved photoelectron spectroscopy

    Science.gov (United States)

    Fleischauer, P. D.; Tolentino, L. U.

    1984-09-01

    Molybdenum disulfide films were deposited by sputtering on both single-crystal molybdenite and steel substrates to assess the effects of varying preparation conditions on film properties. They were then examined by angle-resolved X-ray photoelectron spectroscopy, which provided information on the orientation of the layered crystal substrate, on the film layers immediately adjacent to the substrate (within 1-10 nm), and on thicker, macroscopic films composed of relatively large crystallites (approximately 70-200 nm). For the 4.3-nm-thick films deposited on the crystal's basal-plane surface, the angular dependence of the photoelectron emission is the same as the substrate's, indicating preferred orientation within such films. Angular distribution studies for thicker films on steel substrates are consistent with previous Auger electron spectroscopy results and confirm the presence of oxide films of different thickness of lubricant films with varying orientations. The angle-dependence data were fit to models that describe the structure and composition of the films' surfaces.

  10. Quantitative structural modeling on the wavelength interval (Δλ) in synchronous fluorescence spectroscopy

    Science.gov (United States)

    Samari, Fayezeh; Yousefinejad, Saeed

    2017-11-01

    Emission fluorescence spectroscopy has an extremely restricted scope of application to analyze of complex mixtures since its selectivity is reduced by the extensive spectral overlap. Synchronous fluorescence spectroscopy (SFS) is a technique enables us to analyze complex mixtures with overlapped emission and/or excitation spectra. The difference of excitation and emission wavelength of compounds (interval wavelength or Δλ) is an important characteristic in SFS. Thus a multi-parameter model was constructed to predict Δλ in 63 fluorescent compounds and the regression coefficient in training set, cross validation and test set were 0.88, 0.85 and 0.91 respectively. Furthermore, the applicability and validity of model were evaluated using different statistical methods such as y-scrambling and applicability domain. It was concluded that increasing average valence connectivity, number of Al2-NH functional group and Geary autocorrelation (lag 4) with electronegative weights can lead to increasing Δλ in the fluorescent compounds. The current study obtained an insight into the structural properties of compounds effective on their Δλ as an important parameter in SFS.

  11. FTIR spectroscopy structural analysis of the interaction between Lactobacillus kefir S-layers and metal ions

    Science.gov (United States)

    Gerbino, E.; Mobili, P.; Tymczyszyn, E.; Fausto, R.; Gómez-Zavaglia, A.

    2011-02-01

    FTIR spectroscopy was used to structurally characterize the interaction of S-layer proteins extracted from two strains of Lactobacillus kefir (the aggregating CIDCA 8348 and the non-aggregating JCM 5818) with metal ions (Cd +2, Zn +2, Pb +2 and Ni +2). The infrared spectra indicate that the metal/protein interaction occurs mainly through the carboxylate groups of the side chains of Asp and Glut residues, with some contribution of the NH groups belonging to the peptide backbone. The frequency separation between the νCOO - anti-symmetric and symmetric stretching vibrations in the spectra of the S-layers in presence of the metal ions was found to be ca. 190 cm -1 for S-layer CIDCA 8348 and ca. 170 cm -1 for JCM 5818, denoting an unidentate coordination in both cases. Changes in the secondary structures of the S-layers induced by the interaction with the metal ions were also noticed: a general trend to increase the amount of β-sheet structures and to reduce the amount of α-helices was observed. These changes allow the proteins to adjust their structure to the presence of the metal ions at minimum energy expense, and accordingly, these adjustments were found to be more important for the bigger ions.

  12. Electronic structure of advanced materials studied by x-ray emission spectroscopy

    Science.gov (United States)

    Kurmaev, E. Z.; Galakhov, V. R.; Yarmoshenko, Yu. M.; Trofimova, V. A.; Shamin, S. N.; Cherkashenko, V. M.; Poteryaev, A. I.; Anisimov, V. I.

    1997-01-01

    High resolution soft x-ray emission spectroscopy with high spatial resolution is used to study of the electronic structure and characterize advanced materials: high-Tc superconductors, transition metal compounds, porous silicon, solid-solid buried interfaces and hard materials. In high-Tc, the main attention is focused on the analysis of oxygen-cation interactions and the determination of the location of impurity atoms. In transition metal compounds the participation of different electronic states of constitute atoms in the valence band is analyzed and correctness of LDA band structure calculations is estimated. For CuFeO2 an unusual mutual position of the Cu3d and Fe3d bands was found which is attributed to strong electron-electron correlations. In porous silicon the local structure of silicon atoms is found to depend on the type of doping of the initial Si wafer. Solid-solid buried interfaces in thin semiconducting films irradiated by eximer laser are investigated. For the hard materials boron-carbonitride a structure consisting of hexagonal lattice planes of carbon and boron nitride is proposed.

  13. Structural changes in nanostructured catalytic oxides monitored by Raman spectroscopy: Effect of the laser heating

    Science.gov (United States)

    Oliveira, Alcemira C.; da Silva, Antonio N.; Junior, Jose Alves L.; Freire, Paulo T. C.; Oliveira, Alcineia C.; Filho, Josué M.

    2017-03-01

    The laser power effects on the structural properties of nanostructured oxides were studied by Raman spectroscopy. The nanostructured CeO2, ZrO2, SnO2, TiO2 and MnOx oxides were prepared by a nanocasting route and characterized through various physicochemical techniques. The structural features of the solids were accompanied by varying the incident laser power from 2.0 to 9.1 mW. The laser caused local heating on the surface of the nanostructured solids and influenced on their particle sizes. The CeO2, TiO2 and MnOx spectra exhibited particle size changes due to thermal effects. Elevated laser power up to 9.1 mW accelerated the sintering of CeO2, TiO2 and MnOx particles in contrast to SnO2 counterparts. Simultaneously, the creation of defects in the aforesaid oxide structures was suggested upon increasing the laser power from 2.0 to 9.1 mW. The phase transformation from MnOx-related phases to α-Mn2O3 and the oxidation of these phases were observed. Tetragonal ZrO2 showed a very stable structure under laser heating, envisaging further catalytic applications upon using mild laser power.

  14. Structural, magnetic, and Mössbauer spectroscopy of Cu substituted M-type hexaferrites

    Energy Technology Data Exchange (ETDEWEB)

    Awadallah, Ahmad, E-mail: ahmadmoh@yahoo.co [Physics Department, The University of Jordan, Amman 11942 (Jordan); Mahmood, Sami H., E-mail: s.mahmood@ju.edu.jo [Physics Department, The University of Jordan, Amman 11942 (Jordan); Maswadeh, Yazan, E-mail: nawabra251@gmail.com [Physics Department, The University of Jordan, Amman 11942 (Jordan); Bsoul, Ibrahim, E-mail: ibrahimbsoul@yahoo.com [Physics Department, Al al-Bayt University, Mafraq 13040 (Jordan); Awawdeh, Mufeed, E-mail: amufeed@yu.edu.jo [Physics Department, Yarmouk University, Irbid 21163 (Jordan); Mohaidat, Qassem I., E-mail: q.muhaidat@yu.edu.jo [Physics Department, Yarmouk University, Irbid 21163 (Jordan); Juwhari, Hassan, E-mail: h.juwhari@ju.edu.jo [Physics Department, The University of Jordan, Amman 11942 (Jordan)

    2016-02-15

    Highlights: • Single BaM hexaferrite structural phases with Cu substations were prepared. • The magnetocrystalline anisotropy decreased with Cu substitution. • The coercivity was significantly modified while the magnetization remained high. • Hexaferrites with 0.2–0.4 Cu possess properties suitable for magnetic recording. • Ionic distributions from structural refinement agreed with Mössbauer spectroscopy. - Abstract: BaFe{sub 12−x}Cu{sub x}O{sub 19} hexaferrites were prepared using ball milling and sintering at 1100 °C. Refinement of the X-ray diffraction patterns was carried out to determine the structural parameters and the ionic distribution over the crystallographic sites. The preferential site occupation and valence state of Cu was consistent with the results obtained from the analysis of Mössbauer spectra. Further, the magnetic parameters of the samples were discussed in light of the structural and Mössbauer analyses. The magnetic phase transition temperature was found to decrease with the level of Cu substitution, in accordance with the reduction of the superexchange interactions. Further, the magnetic softening of the hexaferrite and the significant reduction in magnetocrystalline anisotropy with Cu substitution was consistent with the ionic distribution in the lattice. This study clearly demonstrated the feasibility of using a simple method to fabricate hexaferrites with a modified coercivity, while maintain the saturation magnetization high enough for practical applications.

  15. Atomic Structure of Pt3Ni Nanoframe Electrocatalysts by in Situ X-ray Absorption Spectroscopy.

    Science.gov (United States)

    Becknell, Nigel; Kang, Yijin; Chen, Chen; Resasco, Joaquin; Kornienko, Nikolay; Guo, Jinghua; Markovic, Nenad M; Somorjai, Gabor A; Stamenkovic, Vojislav R; Yang, Peidong

    2015-12-23

    Understanding the atomic structure of a catalyst is crucial to exposing the source of its performance characteristics. It is highly unlikely that a catalyst remains the same under reaction conditions when compared to as-synthesized. Hence, the ideal experiment to study the catalyst structure should be performed in situ. Here, we use X-ray absorption spectroscopy (XAS) as an in situ technique to study Pt3Ni nanoframe particles which have been proven to be an excellent electrocatalyst for the oxygen reduction reaction (ORR). The surface characteristics of the nanoframes were probed through electrochemical hydrogen underpotential deposition and carbon monoxide electrooxidation, which showed that nanoframe surfaces with different structure exhibit varying levels of binding strength to adsorbate molecules. It is well-known that Pt-skin formation on Pt-Ni catalysts will enhance ORR activity by weakening the binding energy between the surface and adsorbates. Ex situ and in situ XAS results reveal that nanoframes which bind adsorbates more strongly have a rougher Pt surface caused by insufficient segregation of Pt to the surface and consequent Ni dissolution. In contrast, nanoframes which exhibit extremely high ORR activity simultaneously demonstrate more significant segregation of Pt over Ni-rich subsurface layers, allowing better formation of the critical Pt-skin. This work demonstrates that the high ORR activity of the Pt3Ni hollow nanoframes depends on successful formation of the Pt-skin surface structure.

  16. Temperature-independent band structure of WTe2 as observed from angle-resolved photoemission spectroscopy

    Science.gov (United States)

    Thirupathaiah, S.; Jha, Rajveer; Pal, Banabir; Matias, J. S.; Das, P. Kumar; Vobornik, I.; Ribeiro, R. A.; Sarma, D. D.

    2017-10-01

    Extremely large magnetoresistance (XMR), observed in transition-metal dichalcogenides, WTe2, has attracted recently a great deal of research interest as it shows no sign of saturation up to a magnetic field as high as 60 T, in addition to the presence of type-II Weyl fermions. Currently, there is a great deal of discussion on the role of band structure changes in the temperature-dependent XMR in this compound. In this contribution, we study the band structure of WTe2 using angle-resolved photoemission spectroscopy and first-principles calculations to demonstrate that the temperature-dependent band structure has no substantial effect on the temperature-dependent XMR, as our measurements do not show band structure changes upon increasing the sample temperature between 20 and 130 K. We further observe an electronlike surface state, dispersing in such a way that it connects the top of bulk holelike band to the bottom of bulk electronlike band. Interestingly, similarly to bulk states, the surface state is also mostly intact with the sample temperature. Our results provide valuable information in shaping the mechanism of temperature-dependent XMR in WTe2.

  17. Fast-ion-beam laser probing of ion-source energy distributions and atomic structure

    Energy Technology Data Exchange (ETDEWEB)

    Holt, Richard A., E-mail: rholt@uwo.ca; Rosner, S. David [University of Western Ontario, Physics and Astronomy Department (Canada)

    2013-04-15

    Collinear fast-ion-beam laser spectroscopy is a very high resolution probe for measuring ion-beam energy distributions and atomic structure parameters of interest in nuclear physics, atomic physics, and astrophysics. We have used offline 10-keV beams of atomic ions and a CW laser system to study the behavior of a Penning ion source and to measure hyperfine structure, isotope shifts, atomic lifetimes, spontaneous-emission branching fractions, oscillator strengths, and absolute wavelengths of a variety of atomic species from the lanthanide and transition-metal groups.

  18. Hyperfine and Zeeman measurements in the infrared spectrum of doubly charged molecule D sup 3 sup 5 C1 sup 2 sup +

    CERN Document Server

    Cox, S G

    2001-01-01

    An experimental investigation of the X sup 3 SIGMA sup - ground electronic state of the doubly charged molecule D sup 3 sup 5 Cl sup 2 sup + was performed using the Fast-lon-Beam/Laser-Beam-Spectrometer (FIBLBS), with a CO sub 2 infrared laser acting as the source of exciting radiation. Hyperfine resolved transitions between the nu=1->2 vibrational bands were observed for D sup 3 sup 5 Cl sup 2 sup +. The observed spectrum was analysed for transition frequencies, linewidths and relative signal intensities. A solenoid was designed, built and incorporated into the FIBLBS for the inducement of Zeeman splitting in the hyperfine structure of D sup 3 sup 5 Cl sup 2 sup +. The solenoid was used to investigate the splitting of a P branch hyperfine quartet over a variety of magnetic fields and was subsequently assigned unambiguously as a P sub Q sub sub 2 sub sub 3 (6) transition, with F quantum numbers 7/2, 9/2, 11/2 and 13/2

  19. Charge radii of magnesium isotopes by laser spectroscopy a structural study over the $sd$ shell

    CERN Multimedia

    Schug, M; Krieger, A R

    We propose to study the evolution of nuclear sizes and shapes over the magnesium chain by measuring the root-mean-square charge radii of $^{21 - 32}$Mg, essentially covering the entire $\\textit{sd}$ shell. Our goal is to detect the structural changes, which in the neutron-deficient isotopes may originate from clustering, in a way similar to neon, and on the neutron-rich side would characterize the transition to the "island of inversion". We will combine, for the first time, the sensitive $\\beta$-detection technique with traditional fluorescence spectroscopy for isotope-shift measurements and in such a way gain access to the exotic species near the ${N}$ = 8 and ${N}$ = 20 shell closures.

  20. A salt-bridge structure in solution revealed by 2D-IR spectroscopy.

    Science.gov (United States)

    Huerta-Viga, Adriana; Domingos, Sérgio R; Amirjalayer, Saeed; Woutersen, Sander

    2014-08-14

    Salt bridges are important interactions for the stability of protein conformations, but up to now it has been difficult to determine salt-bridge geometries in solution. Here we characterize the spatial structure of a salt bridge between guanidinium (Gdm(+)) and acetate (Ac(-)) using two-dimensional vibrational (2D-IR) spectroscopy. We find that as a result of salt bridge formation there is a significant change in the infrared response of Gdm(+) and Ac(-), and cross peaks between them appear in the 2D-IR spectrum. From the 2D-IR spectrum we determine the relative orientation of the transition-dipole moments of the vibrational modes of Gdm(+) and Ac(-), as well as the coupling between them.

  1. Structural characterization of crystallized Si thin film material by HRTEM and Raman spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Mchedlidze, Teimuraz; Sohal, Rakesh [Joint Lab, IHP/BTU, Konrad-Wachsmann-Allee 1, 03046 Cottbus (Germany); Beigmohamadi, Maryam; Mayer, Joachim [Institute of Solid State Research and Ernst-Ruska Centre for Microscopy und Spectroscopy with Electrons, Forschungszentrum Juelich GmbH, 52425 Juelich (Germany); Berghoff, Birger; Suckow, Stephan; Wilck, Noel; Spangenberg, Bernd [Institute of Semiconductor Electronics, RWTH Aachen University, Sommerfeldstr. 24, 52074 Aachen (Germany); Arguirov, Tzanimir; Kittler, Martin [Joint Lab, IHP/BTU, Konrad-Wachsmann-Allee 1, 03046 Cottbus (Germany); IHP Microelectronics, Im Technologiepark 25, 15236 Frankfurt (Oder) (Germany)

    2011-03-15

    Comparative structural analyses of a crystallized, 60 nm thick silicon film deposited on quartz substrate were performed using high resolution transmission electron microscopy (HRTEM) and Raman spectroscopy (RS). Both methods suggest high degree of crystallization of the film. The material of the film consists of crystalline grains with sizes up to 20 nm (HRTEM) and the mean size of the grains is {proportional_to}4 nm (RS). HRTEM results suggest large scatter of the crystal orientations of the grains. The existence of boundary defects between grains grouped in large agglomerates was also detected by HRTEM. RS analyses indicate large compressive strain in the system and the existence of high pressure Si phases in the material of the film. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. Analysis of zirconia films by grazing incidence X-ray absorption fine structure spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Degueldre, C. [LWV, NES, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland)]. E-mail: claude.degueldre@psi.ch; Dardenne, K. [INE, Forschungszentrum Karlsruhe, D-76344 Karlsruhe (Germany)

    2005-08-15

    X-ray absorption fine structure spectroscopy (XAFS) is used in for its non-destructive capability to probe and investigate nano-pores, dislocations or vacancies in zirconia films. XAFS is a powerful analytical tool that allows the collection of information to describe the atomic environment of component elements. This technique was applied in a grazing incidence (GI) mode to investigate layers obtained by zirconia sputtering on stainless steel and by zirconium alloy corrosion utilising the Zr K edge. XAFS analysis identify a decrease of next neighbour numbers of Zr in the corroded samples versus the sputtered samples. This may be due to the density of distortions for given average atom distances suggesting dislocations and defects. The discussion underlines that the technique reveals nano-pores, dislocations, vacancies or defect features difficult to observe using destructive techniques such as analytical electron microscopy. A strong decrease of the Zr next neighbour number is observed for zirconium alloy corrosion layers.

  3. Structural differences between the closed and open states of channelrhodopsin-2 as observed by EPR spectroscopy.

    Science.gov (United States)

    Krause, Nils; Engelhard, Christopher; Heberle, Joachim; Schlesinger, Ramona; Bittl, Robert

    2013-10-11

    Channelrhodopsin is a cation channel with the unique property of being activated by light. To address structural changes of the open state of the channel, two variants, which contain either 1 or 2 wild-type cysteines, were derivatised with nitroxide spin label and subjected to electron paramagnetic resonance spectroscopy. Both variants contained the C128T mutation to trap the long-lived P3(520) state by illumination. Comparison of spin-spin distances in the dark state and after illumination reflect conformational changes in the conductive P3(520) state involving helices B and F. Spin distance measurements reveal that channelrhodopsin forms a dimer even in the absence of intermolecular N-terminal cysteines. Copyright © 2013 Federation of European Biochemical Societies. Published by Elsevier B.V. All rights reserved.

  4. Secondary structure of protamine in sperm nuclei: an infrared spectroscopy study

    Directory of Open Access Journals (Sweden)

    Suau Pedro

    2011-03-01

    Full Text Available Abstract Background Protamines are small basic proteins that condense the DNA in mature spermatozoa. Typical protamines are of simple composition and very arginine-rich, usually in the range of 60-80%. Arginine residues are distributed in a number of stretches separated by neutral amino acids. We have used Fourier transform infrared spectroscopy (FTIR to gain access for the first time to the secondary structure of protamines in sperm nuclei. This technique is particularly well suited to the study of DNA-bound protamine in whole nuclei since it is not affected by turbidity. Results We show that DNA -bound salmon (salmine and squid protamines contain α-helix, β-turns and a proportion of other structures not stabilized by intramolecular hydrogen bonding. No β-sheet was observed. In salmine, the α-helix amounted to ~20%, while in squid protamine it reached ~40%. In contrast, the structure not stabilized by intermolecular hydrogen bonding was more abundant in salmine (~40% than in squid protamine (~20%. Both protamines contained ~40% β-turns. The different helical potential of salmine and squid protamine was confirmed by structure predictions and CD in the presence of trifluoroethanol. Conclusion DNA-bound protamine in sperm nuclei contains large amounts of defined secondary structure stabilized by intramolecular hydrogen bonding. Both salmine and squid protamine contain similar amounts of β-turns, but differ in the proportions of α-helix and non-hydrogen bonded conformations. In spite of the large differences in the proportions of secondary structure motifs between salmon and squid protamines, they appear to be equally efficient in promoting tight hexagonal packing of the DNA molecules in sperm nuclei.

  5. Evolution of the quadrupole hyperfine interaction while milling a Si-HfO{sub 2} blend

    Energy Technology Data Exchange (ETDEWEB)

    Chain, C.Y., E-mail: yamil@fisica.unlp.edu.ar [Departamento de Fisica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET) (Argentina); Ferrari, S.; Damonte, L.C. [Departamento de Fisica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET) (Argentina); Martinez, J.A.; Pasquevich, A.F. [Departamento de Fisica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata (Argentina); Comision de Investigaciones Cientificas de la Provincia de Buenos Aires (CIC-PBA) (Argentina)

    2012-09-25

    Highlights: Black-Right-Pointing-Pointer Perturbed angular correlations and X-ray diffraction studies in equimolar Si-HfO{sub 2}. Black-Right-Pointing-Pointer Mixture subjected to progressive mechanical milling and a final annealing. Black-Right-Pointing-Pointer Short milling distorts monoclinic hafnia to tetragonal forms. Black-Right-Pointing-Pointer Long milling forms hafnon precursor. Black-Right-Pointing-Pointer Moderate temperature annealing ends in hafnon. - Abstract: As HfO{sub 2} appears as a good candidate to replace SiO{sub 2} in Si complementary metal-oxide-semiconductor devices, a refined knowledge of the possible solid-state reactions between Si and HfO{sub 2} is valuable. Being the Perturbed Angular Correlations technique a very sensitive method to detect small changes in solid state, the goal of this work is to follow the different stages that occur while ball milling a blend Si-HfO{sub 2} by inspecting the hyperfine quadrupole interaction at Hf sites. The characterization is complemented by X-ray diffraction analysis. For comparison, a similar study on pure m-HfO{sub 2} is carried out. The results seem to reveal a gradual incorporation of Si in a tetragonal defective phase of hafnia with milling time. In addition, the formation of precursor arrays of the HfSiO{sub 4} structure takes place. After an annealing at 1000 Degree-Sign C an important amount of crystalline hafnon appears.

  6. Helium Pressure Shift of the Hyperfine Clock Transition in Hg-201(+)

    Science.gov (United States)

    Larigani, S. Taghavi; Burt, E. A.; Tjoelker, R. L.

    2010-01-01

    There are two stable odd isotopes of mercury with singly ionized hyperfine structure suitable for a microwave atomic clock: Hg-199(+) and Hg-201(+). We are investigating the viability of a trapped ion clock based on Hg-201(+) in a configuration that uses a buffer gas to increase ion loading efficiency and counter ion heating from rf trapping fields. Traditionally, either helium or neon is used as the buffer gas at approx. 10(exp -5) torr to confine mercury ions near room temperature. In addition to the buffer gas, other residual background gasses such as H2O, N2, O2, CO, CO2, and CH2 may be present in trace quantities. Collisions between trapped ions and buffer gas or background gas atoms/molecules produce a momentary shift of the ion clock transition frequency and constitute one of the largest systematic effects in this type of clock. Here we report an initial measurement of the He pressure shift in Hg-201(+) and compare this to Hg-199(+).

  7. Circular Dichroism of DNA G-Quadruplexes: Combining Modeling and Spectroscopy To Unravel Complex Structures.

    Science.gov (United States)

    Gattuso, Hugo; Spinello, Angelo; Terenzi, Alessio; Assfeld, Xavier; Barone, Giampaolo; Monari, Antonio

    2016-03-31

    We report on the comparison between the computational and experimental determination of electronic circular dichroism spectra of different guanine quadruplexes obtained from human telomeric sequences. In particular the difference between parallel, antiparallel, and hybrid structures is evidenced, as well as the induction of transitions between the polymorphs depending on the solution environment. Extensive molecular dynamics simulations (MD) are used to probe the conformational space of the different quadruplexes, and subsequently state-of-the-art hybrid quantum mechanics/molecular mechanics (QM/MM) techniques coupled with excitonic semiempirical Hamiltonian are used to simulate the macromolecular induced circular dichroism. The coupling of spectroscopy and molecular simulation allows an efficient one-to-one mapping between structures and optical properties, offering a way to disentangle the rich, yet complicated, quantity of information embedded in circular dichroism spectra. We show that our methodology is robust and efficient and allows us to take into account subtle conformational changes. As such, it could be used as an efficient tool to investigate structural modification upon DNA/drug interactions.

  8. Studies of X-pinch Plasma Fine Structure Using High Resolution Optical and Imaging Spectroscopy Methods

    Science.gov (United States)

    Pikuz, S. A.; Shelkovenko, T. A.; Romanova, V. M.; Sarkisov, G. S.; Hammer, D. A.; Acton, D. F.; Kalantar, D. H.

    1996-11-01

    An X-pinch is formed by placing two or more fine wires between the output electrodes of a high current pulser so that the wires cross and touch in mid-gap. The predictable position of a neck in the resulting plasma at the wire cross point enables the use of high resolution optical systems for studies of the neck-forming plasma dynamics(D.H. Kalantar and D.A. Hammer, Phys. Rev. Lett 71), 3806 (1993); S.A. Pikuz et al., JQSRT 51, 291 (1994)., as well as high resolution imaging x-ray spectroscopy(A.Ya. Faenov et al., X-ray Sci. & Tech. 5), 323 (1995). for studying the internal structure of the neck. The position of the neck in the relation to the cross-point of the X-pinch wires, the neck structure during pinching, plasma parameters in the vicinity of the neck and in the plasma around of the wires cores were investigating using pulsed lasers. The internal structure of the bright spot near the cross point was studied with spatial resolution better than 10 microns using a time integrated pin-hole camera and the radiation of individual spectral lines of highly charged ions such as He-like Ni and Al. Work supported by Sandia Contact AJ-6400.

  9. Structural dynamics of membrane proteins - time-resolved and surface-enhanced IR spectroscopy

    Science.gov (United States)

    Heberle, Joachim

    2013-03-01

    Membrane proteins are the target of more than 50% of all drugs and are encoded by about 30% of the human genome. Electrophysiological techniques, like patch-clamp, unravelled many functional aspects of membrane proteins but suffer from structural sensitivity. We have developed Surface Enhanced Infrared Difference Absorption Spectroscopy (SEIDAS) to probe potential-induced structural changes of a protein on the level of a monolayer. A novel concept is introduced to incorporate membrane proteins into solid supported lipid bilayers in an orientated manner via the affinity of the His-tag to the Ni-NTA terminated gold surface. General applicability of the methodological approach is shown by tethering photosystem II to the gold surface. In conjunction with hydrogenase, the basis is set towards a biomimetic system for hydrogen production. Recently, we succeeded to record IR difference spectra of a monolayer of sensory rhodopsin II under voltage-clamp conditions. This approach opens an avenue towards mechanistic studies of voltage-gated ion channels with unprecedented structural and temporal sensitivity. Initial vibrational studies on the novel light-gated channelrhodopsin-2 (ChR2) will be presented. ChR2 represents a versatile tool in the new field of optogenetics where physiological reactions are controlled by light.

  10. Electron spectroscopy, molecular structures, and binding energies of Al- and Cu-imidazole.

    Science.gov (United States)

    Wang, Xu; Lee, Jung Sup; Yang, Dong-Sheng

    2006-11-30

    Al- and Cu-imidazole are produced in laser-vaporization supersonic molecular beams and studied with pulsed field ionization-zero electron kinetic energy (ZEKE) spectroscopy and second-order Møller-Plesset (MP2) theory. The sigma and pi structures of these complexes are predicted by MP2 calculations, but only the sigma structures are identified by the experimental measurements. For these sigma structures, adiabatic ionization energies and several vibrational frequencies are measured from the ZEKE spectra, the ground electronic states of the neutral and ionized complexes are determined by comparing the observed and calculated spectra, and the metal-ligand bond dissociation energies of the neutral states are derived by using a thermochemical relation. The measured vibrational modes include the metal-ligand stretch and bend and ligand ring distortions. The metal-ligand stretch frequencies of these transient complexes are compared with those of coordinately saturated, stable metal compounds, and the ligand-based distortion frequencies are compared with those of the free ligand. Al-imidazole has a larger bond dissociation energy than Cu-imidazole, although the opposite order was previously found for the corresponding ions. The weaker bonding of the Cu complex is attributed to the antibonding interaction and the electron repulsion between the Cu 4s and N lone-pair electrons.

  11. Fast and non-destructive pore structure analysis using terahertz time-domain spectroscopy.

    Science.gov (United States)

    Markl, Daniel; Bawuah, Prince; Ridgway, Cathy; van den Ban, Sander; Goodwin, Daniel J; Ketolainen, Jarkko; Gane, Patrick; Peiponen, Kai-Erik; Zeitler, J Axel

    2017-12-13

    Pharmaceutical tablets are typically manufactured by the uni-axial compaction of powder that is confined radially by a rigid die. The directional nature of the compaction process yields not only anisotropic mechanical properties (e.g. tensile strength) but also directional properties of the pore structure in the porous compact. This study derives a new quantitative parameter, Sa, to describe the anisotropy in pore structure of pharmaceutical tablets based on terahertz time-domain spectroscopy measurements. The Sa parameter analysis was applied to three different data sets including tablets with only one excipient (functionalised calcium carbonate), samples with one excipient (microcrystalline cellulose) and one drug (indomethacin), and a complex formulation (granulated product comprising several excipients and one drug). The overall porosity, tablet thickness, initial particle size distribution as well as the granule density were all found to affect the significant structural anisotropies that were observed in all investigated tablets. The Sa parameter provides new insights into the microstructure of a tablet and its potential was particularly demonstrated for the analysis of formulations comprising several components. The results clearly indicate that material attributes, such as particle size and granule density, cause a change of the pore structure, which, therefore, directly impacts the liquid imbibition that is part of the disintegration process. We show, for the first time, how the granule density impacts the pore structure, which will also affect the performance of the tablet. It is thus of great importance to gain a better understanding of the relationship of the physical properties of material attributes (e.g. intragranular porosity, particle shape), the compaction process and the microstructure of the finished product. Copyright © 2017 Elsevier B.V. All rights reserved.

  12. Au36(SPh)24 nanomolecules: X-ray crystal structure, optical spectroscopy, electrochemistry, and theoretical analysis.

    Science.gov (United States)

    Nimmala, Praneeth Reddy; Knoppe, Stefan; Jupally, Vijay Reddy; Delcamp, Jared H; Aikens, Christine M; Dass, Amala

    2014-12-11

    The physicochemical properties of gold:thiolate nanomolecules depend on their crystal structure and the capping ligands. The effects of protecting ligands on the crystal structure of the nanomolecules are of high interest in this area of research. Here we report the crystal structure of an all aromatic thiophenolate-capped Au36(SPh)24 nanomolecule, which has a face-centered cubic (fcc) core similar to other nanomolecules such as Au36(SPh-tBu)24 and Au36(SC5H9)24 with the same number of gold atoms and ligands. The results support the idea that a stable core remains intact even when the capping ligand is varied. We also correct our earlier assignment of "Au36(SPh)23" which was determined based on MALDI mass spectrometry which is more prone to fragmentation than ESI mass spectrometry. We show that ESI mass spectrometry gives the correct assignment of Au36(SPh)24, supporting the X-ray crystal structure. The electronic structure of the title compound was computed at different levels of theory (PBE, LDA, and LB94) using the coordinates extracted from the single crystal X-ray diffraction data. The optical and electrochemical properties were determined from experimental data using UV-vis spectroscopy, cyclic voltammetry, and differential pulse voltammetry. Au36(SPh)24 shows a broad electrochemical gap near 2 V, a desirable optical gap of ∼1.75 eV for dye-sensitized solar cell applications, as well as appropriately positioned electrochemical potentials for many electrocatalytic reactions.

  13. Soft X-ray Spectroscopy Study of the Electronic Structure of Oxidized and Partially Oxidized Magnetite Nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Gilbert, Benjamin; Katz, Jordan E.; Denlinger, Jonathan D.; Yin, Yadong; Falcone, Roger; Waychunas, Glenn A.

    2010-10-24

    The crystal structure of magnetite nanoparticles may be transformed to maghemite by complete oxidation, but under many relevant conditions the oxidation is partial, creating a mixed-valence material with structural and electronic properties that are poorly characterized. We used X-ray diffraction, Fe K-edge extended X-ray absorption fine structure (EXAFS) spectroscopy, and soft X-ray absorption and emission spectroscopy to characterize the products of oxidizing uncoated and oleic acid-coated magnetite nanoparticles in air. The oxidization of uncoated magnetite nanoparticles creates a material that is structurally and electronically indistinguishable from maghemite. By contrast, while oxidized oleic acid-coated nanoparticles are also structurally indistinguishable from maghemite, Fe L-edge spectroscopy revealed the presence of interior reduced iron sites even after a 2-year period. We used X-ray emission spectroscopy at the O K-edge to study the valence bands (VB) of the iron oxide nanoparticles, using resonant excitation to remove the contributions from oxygen atoms in the ligands and from low-energy excitations that obscured the VB edge. The bonding in all nanoparticles was typical of maghemite, with no detectable VB states introduced by the long-lived, reduced-iron sites in the oleic acid-coated sample. However, O K-edge absorption spectroscopy observed a 0.2 eV shift in the position of the lowest unoccupied states in the coated sample, indicating an increase in the semiconductor band gap relative to bulk stoichiometric maghemite that was also observed by optical absorption spectroscopy. The results show that the ferrous iron sites within ferric iron oxide nanoparticles coated by an organic ligand can persist under ambient conditions with no evidence of a distinct interior phase and can exert an effect on the global electronic and optical properties of the material. This phenomenon resembles the band gap enlargement caused by electron accumulation in the

  14. Delocalisation of photoexcited triplet states probed by transient EPR and hyperfine spectroscopy

    Science.gov (United States)

    Richert, Sabine; Tait, Claudia E.; Timmel, Christiane R.

    2017-07-01

    Photoexcited triplet states play a crucial role in photochemical mechanisms: long known to be of paramount importance in the study of photosynthetic reaction centres, they have more recently also been shown to play a major role in a number of applications in the field of molecular electronics. Their characterisation is crucial for an improved understanding of these processes with a particular focus on the determination of the spatial distribution of the triplet state wavefunction providing information on charge and energy transfer efficiencies. Currently, active research in this field is mostly focussed on the investigation of materials for organic photovoltaics (OPVs) and organic light emitting diodes (OLEDs). As the properties of triplet states and their spatial extent are known to have a major impact on device performance, a detailed understanding of the factors governing triplet state delocalisation is at the basis of the further development and improvement of these devices. Electron Paramagnetic Resonance (EPR) has proven a valuable tool in the study of triplet state properties and both experimental methods as well as data analysis and interpretation techniques have continuously improved over the last few decades. In this review, we discuss the theoretical and practical aspects of the investigation of triplet states and triplet state delocalisation by transient continuous wave and pulse EPR and highlight the advantages and limitations of the presently available techniques and the current trends in the field. Application of EPR in the study of triplet state delocalisation is illustrated on the example of linear multi-porphyrin chains designed as molecular wires.

  15. Photon-trap spectroscopy of mass-selected ions in an ion trap: optical absorption and magneto-optical effects.

    Science.gov (United States)

    Terasaki, Akira; Majima, Takuya; Kondow, Tamotsu

    2007-12-21

    A novel experimental technique has been developed to observe a trace of optical absorption of free mass-selected ions. The technique combines a linear radio-frequency ion trap with a high-finesse optical cavity to perform cavity ring-down spectroscopy (photon-trap spectroscopy for generality), where the storage lifetime of photons in the cavity provides a sensitivity high enough to probe the trapped ions. Absorption spectra of the manganese ion Mn(+) are presented, showing hyperfine structures for the (7)P(2,3,4)<--(7)S(3) transitions in the ultraviolet range. Implementation of a solenoidal magnet allows us to observe the Zeeman splitting and the Faraday rotation as well.

  16. Coral Reef Color: Remote and In-Situ Imaging Spectroscopy of Reef Structure and Function

    Science.gov (United States)

    Hochberg, E. J.

    2016-02-01

    Coral reefs are threatened at local to global scales by a litany of anthropogenic impacts, including overfishing, coastal development, marine and watershed pollution, rising ocean temperatures, and ocean acidification. However, available data for the primary indicator of coral reef condition — proportional cover of living coral — are surprisingly sparse and show patterns that contradict the prevailing understanding of how environment impacts reef condition. Remote sensing is the only available tool for acquiring synoptic, uniform data on reef condition at regional to global scales. Discrimination between coral and other reef benthos relies on narrow wavebands afforded by imaging spectroscopy. The same spectral information allows non-invasive quantification of photosynthetic pigment composition, which shows unexpected phenological trends. There is also potential to link biodiversity with optical diversity, though there has been no effort in that direction. Imaging spectroscopy underlies the light-use efficiency model for reef primary production by quantifying light capture, which in turn indicates biochemical capacity for CO2 assimilation. Reef calcification is strongly correlated with primary production, suggesting the possibility for an optics-based model of that aspect of reef function, as well. By scaling these spectral models for use with remote sensing, we can vastly improve our understanding of reef structure, function, and overall condition across regional to global scales. By analyzing those remote sensing products against ancillary environmental data, we can construct secondary models to predict reef futures in the era of global change. This final point is the objective of CORAL (COral Reef Airborne Laboratory), a three-year project funded under NASA's Earth Venture Suborbital-2 program to investigate the relationship between coral reef condition at the ecosystem scale and various nominal biogeophysical forcing parameters.

  17. Temporal, biochemical and structural factors that influence beef quality measurement using near infrared spectroscopy.

    Science.gov (United States)

    Rosenvold, Katja; Micklander, Elisabeth; Hansen, Per Waaben; Burling-Claridge, Robert; Challies, Michelle; Devine, Carrick; North, Mike

    2009-07-01

    This study included simultaneously measured pre and post-rigor meat quality indicators and attributes, using near infrared (NIR) spectroscopy and reference methods, to understand the temporal, biochemical and structural factors that influence beef quality and use this knowledge to build calibrations for measurement of meat quality using NIR. Eighty beef M. longissimus lumborum (LL) were measured from early pre-rigor (pH, glycogen concentration, and temperature) through to completion of post-rigor ageing (pH, shear force, and water holding capacity (WHC)). To create a range in the attributes, the LLs were subjected to various pre-rigor treatments, including electrical stimulation, restraint wrapping and cooling temperature (5°C, 15°C, or 35°C). Alongside the reference quality measurements and throughout the pre and post-rigor period, the LLs were measured with a diode array NIR spectroscopy system. NIR reflectance measurements were shown to be correlated to reference measurements of pre and post-rigor pH (R(validation)(2)=0.84), pre-rigor glycogen content (R(validation)(2)=0.70), post-rigor shear force (R(validation)(2)=0.58) and post-rigor WHC (R(validation)(2)=0.68). The shape of the NIR and reference plots over time and the ability of NIR to correctly measure differences in treatments indicated that NIR was not merely measuring changes that occur over time, but was measuring specific biochemical and physical changes, most likely changes in glycolytic metabolites, muscle shortening and/or proteolysis. Accounting for the reference method variance showed NIR measurement accuracy to be as good as or slightly better than that of the reference method.

  18. Correlation spectroscopy and molecular dynamics simulations to study the structural features of proteins.

    Directory of Open Access Journals (Sweden)

    Antonio Varriale

    Full Text Available In this work, we used a combination of fluorescence correlation spectroscopy (FCS and molecular dynamics (MD simulation methodologies to acquire structural information on pH-induced unfolding of the maltotriose-binding protein from Thermus thermophilus (MalE2. FCS has emerged as a powerful technique for characterizing the dynamics of molecules and it is, in fact, used to study molecular diffusion on timescale of microsecond and longer. Our results showed that keeping temperature constant, the protein diffusion coefficient decreased from 84±4 µm(2/s to 44±3 µm(2/s when pH was changed from 7.0 to 4.0. An even more marked decrease of the MalE2 diffusion coefficient (31±3 µm(2/s was registered when pH was raised from 7.0 to 10.0. According to the size of MalE2 (a monomeric protein with a molecular weight of 43 kDa as well as of its globular native shape, the values of 44 µm(2/s and 31 µm(2/s could be ascribed to deformations of the protein structure, which enhances its propensity to form aggregates at extreme pH values. The obtained fluorescence correlation data, corroborated by circular dichroism, fluorescence emission and light-scattering experiments, are discussed together with the MD simulations results.

  19. Secondary structure and conformational change of mushroom polyphenol oxidase during thermosonication treatment by using FTIR spectroscopy.

    Science.gov (United States)

    Baltacıoğlu, Hande; Bayındırlı, Alev; Severcan, Feride

    2017-01-01

    To understand the conformational changes of mushroom PPO, the secondary structural change of the enzyme during thermosonication treatment at different power (60, 80 and 100%), temperature (20-60°C) and time (0-30min) combinations was investigated by using FTIR spectroscopy and compared with the change in enzyme activity. The enzyme inactivation higher than 99% was obtained at 100% amplitude at 60°C for 10min. FTIR studies showed that marked spectral changes were noted after ultrasound treatment at 20°C. The α-helix and β-sheet contents decreased, while aggregated β-sheet, turns and random coil contents increased as temperature increased up to 60°C during thermosonication treatment for 10min indicating protein denaturation. Aggregated bands located at 1683 and 1616cm(-1) became evident after ultrasound treatment at 40°C. When temperature was lowered back to 25°C, from ultrasound treatment at 60°C, these bands were still observed, indicating the irreversible change in the structure. Copyright © 2016 Elsevier Ltd. All rights reserved.

  20. Temperature and high pressure effects on the structural features of catalytic nanocomposites oxides by Raman spectroscopy

    Science.gov (United States)

    da Silva, Antonio N.; Pinto, Raffael C. F.; Freire, Paulo T. C.; Junior, Jose Alves L.; Oliveira, Alcineia C.; Filho, Josué M.

    2015-03-01

    Structural characterizations of nanostructured oxides were studied by X-ray diffraction (XRD), Raman and infrared spectroscopy. The oxides catalysts namely, SnO2, ZrO2, CeO2, MnOx, Al2O3 and TiO2 were prepared by a nanocasting route and the effect of the temperature and pressure on the stability of the solids was evaluated. Raman spectra showed that ZrO2 and TiO2 exhibited phase transitions at moderate temperatures whereas CeO2, SnO2 and MnOx had an effective creation of defects in their structures upon annealing at elevated temperatures. The results suggested also that the effect of the temperature on the particles growth is related to the type of oxide. In this regard, phase transition by up to 600 °C accelerated the sintering of ZrO2 and CeO2 grains compared to TiO2, SnO2 and MnOx counterparts. Under hydrostatic pressures lower than 10 GPa, rutile TiO2 and tetragonal ZrO2 exhibited pressure induced phase transition whereas CeO2 and SnO2 were stable at pressures close to 15 GPa. The experiments revealed that the nanostructured SnO2 oxide exhibited stable performance at relatively high temperatures without phase transition or sintering, being suitable to be used as catalysts in the range of temperature and pressure studied.

  1. Probing the surface structure of hydroxyapatite using NMR spectroscopy and first principles calculations.

    Science.gov (United States)

    Chappell, Helen; Duer, Melinda; Groom, Nicholas; Pickard, Chris; Bristowe, Paul

    2008-01-28

    The surface characteristics of hydroxyapatite (HA) are probed using a combination of NMR spectroscopy and first principles calculations. The NMR spectrum is taken from a bone sample and the first principles calculations are performed using a plane-wave density functional approach within the pseudopotential approximation. The computational work focuses on the (100) and (200) surfaces, which exhibit a representative range of phosphate, hydroxyl and cation bonding geometries. The shielding tensors for the 31P, 1H and 17O nuclei are calculated from the relaxed surface structures using an extension of the projector augmented-wave method. The calculated 31P chemical shifts for the surface slab are found to be significantly different from the bulk crystal and are consistent with the NMR data from bone and also synthetically prepared nanocrystalline samples of HA. Rotational relaxations of the surface phosphate ions and the sub-surface displacement of other nearby ions are identified as causing the main differences. The investigation points to further calculations of other crystallographic surfaces and highlights the potential of using NMR with ab initio modelling to fully describe the surface structure and chemistry of HA, which is essential for understanding its reactivity with the surrounding organic matrix.

  2. Molecular Level Structure and Dynamics of Electrolytes Using 17O Nuclear Magnetic Resonance Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Murugesan, Vijayakumar; Han, Kee Sung; Hu, Jianzhi; Mueller, Karl T.

    2017-03-19

    Electrolytes help harness the energy from electrochemical processes by serving as solvents and transport media for redox-active ions. Molecular-level interactions between ionic solutes and solvent molecules – commonly referred to as solvation phenomena – give rise to many functional properties of electrolytes such as ionic conductivity, viscosity, and stability. It is critical to understand the evolution of solvation phenomena as a function of competing counterions and solvent mixtures to predict and design the optimal electrolyte for a target application. Probing oxygen environments is of great interest as oxygens are located at strategic molecular sites in battery solvents and are directly involved in inter- and intramolecular solvation interactions. NMR signals from 17O nuclei in battery electrolytes offer nondestructive bulk measurements of isotropic shielding, electric field gradient tensors, and transverse and longitudinal relaxation rates, which are excellent means for probing structure, bonding, and dynamics of both solute and solvent molecules. This article describes the use of 17O NMR spectroscopy in probing the solvation structures of various electrolyte systems ranging from transition metal ions in aqueous solution to lithium cations in organic solvent mixtures.

  3. The Grateful Infrared: Sequential Protein Structural Changes Resolved by Infrared Difference Spectroscopy.

    Science.gov (United States)

    Kottke, Tilman; Lórenz-Fonfría, Víctor A; Heberle, Joachim

    2017-01-19

    The catalytic activity of proteins is a function of structural changes. Very often these are as minute as protonation changes, hydrogen bonding changes, and amino acid side chain reorientations. To resolve these, a methodology is afforded that not only provides the molecular sensitivity but allows for tracing the sequence of these hierarchical reactions at the same time. This feature article showcases results from time-resolved IR spectroscopy on channelrhodopsin (ChR), light-oxygen-voltage (LOV) domain protein, and cryptochrome (CRY). All three proteins are activated by blue light, but their biological role is drastically different. Channelrhodopsin is a transmembrane retinylidene protein which represents the first light-activated ion channel of its kind and which is involved in primitive vision (phototaxis) of algae. LOV and CRY are flavin-binding proteins acting as photoreceptors in a variety of signal transduction mechanisms in all kingdoms of life. Beyond their biological relevance, these proteins are employed in exciting optogenetic applications. We show here how IR difference absorption resolves crucial structural changes of the protein after photonic activation of the chromophore. Time-resolved techniques are introduced that cover the time range from nanoseconds to minutes along with some technical considerations. Finally, we provide an outlook toward novel experimental approaches that are currently developed in our laboratories or are just in our minds ("Gedankenexperimente"). We believe that some of them have the potential to provide new science.

  4. Enzyme stability, thermodynamics and secondary structures of α-amylase as probed by the CD spectroscopy.

    Science.gov (United States)

    Kikani, B A; Singh, S P

    2015-11-01

    An amylase of a thermophilic bacterium, Bacillus sp. TSSC-3 (GenBank Number, EU710557) isolated from the Tulsi Shyam hot spring reservoir (Gujarat, India) was purified to the homogeneity in a single step on phenyl sepharose 6FF. The molecular weight of the enzyme was 25kD, while the temperature and pH optima for the enzyme catalysis were 80°C and 7, respectively. The purified enzyme was highly thermostable with broad pH stability and displayed remarkable resistance against surfactants, chelators, urea, guanidine HCl and various solvents as well. The stability and changes in the secondary structure of the enzyme under various extreme conditions were determined by the circular dichroism (CD) spectroscopy. The stability trends and the changes in the α-helices and β-sheets were analyzed by Mean Residual Ellipticity (MRE) and K2D3. The CD data confirmed the structural stability of the enzyme under various harsh conditions, yet it indicated reduced α-helix content and increased β-sheets upon denaturation. The thermodynamic parameters; deactivation rate constant, half-life, changes in entropy, enthalpy, activation energy and Gibb's free energy indicated that the enzyme-substrate reactions were highly stable. The overall profile of the enzyme: high thermostability, alkalitolerance, calcium independent nature, dextrose equivalent values and resistance against chemical denaturants, solvents and surfactants suggest its commercial applications. Copyright © 2015 Elsevier B.V. All rights reserved.

  5. Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy.

    Science.gov (United States)

    Baias, Maria; Widdifield, Cory M; Dumez, Jean-Nicolas; Thompson, Hugh P G; Cooper, Timothy G; Salager, Elodie; Bassil, Sirena; Stein, Robin S; Lesage, Anne; Day, Graeme M; Emsley, Lyndon

    2013-06-07

    A protocol for the ab initio crystal structure determination of powdered solids at natural isotopic abundance by combining solid-state NMR spectroscopy, crystal structure prediction, and DFT chemical shift calculations was evaluated to determine the crystal structures of four small drug molecules: cocaine, flutamide, flufenamic acid, and theophylline. For cocaine, flutamide and flufenamic acid, we find that the assigned (1)H isotropic chemical shifts provide sufficient discrimination to determine the correct structures from a set of predicted structures using the root-mean-square deviation (rmsd) between experimentally determined and calculated chemical shifts. In most cases unassigned shifts could not be used to determine the structures. This method requires no prior knowledge of the crystal structure, and was used to determine the correct crystal structure to within an atomic rmsd of less than 0.12 Å with respect to the known reference structure. For theophylline, the NMR spectra are too simple to allow for unambiguous structure selection.

  6. Towards the measurement of the ground-state hyperfine splitting of antihydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Juhasz, Bertalan, E-mail: bertalan.juhasz@oeaw.ac.at [Austrian Academy of Sciences, Stefan Meyer Institute for Subatomic Physics (Austria)

    2012-12-15

    The ASACUSA collaboration at the Antiproton Decelerator of CERN is planning to measure the ground-state hyperfine splitting of antihydrogen using an atomic beam line, which will consist of a superconducting cusp trap as a source of partially polarized antihydrogen atoms, a radiofrequency spin-flip cavity, a superconducting sextupole magnet as spin analyser, and an antihydrogen detector. This will be a measurement of the antiproton magnetic moment, and also a test of the CPT invariance. Monte Carlo simulations predict that the antihydrogen ground-state hyperfine splitting can be determined with a relative precision of better than {approx} 10{sup - 6}. The first preliminary measurements of the hyperfine transitions will start in 2011.

  7. The local structure of Co{sub 2}FeZ (Z=Si,Al,Ga,Ge) Heusler compounds probed by {sup 59}Co NMR

    Energy Technology Data Exchange (ETDEWEB)

    Wurmehl, Sabine; Kohlhepp, Juergen T.; Swagten, Henk J.M.; Koopmans, Bert [Eindhoven University of Technology, Eindhoven (Netherlands); Wojcik, Marek [Polish Academy of Sciences, Warszawa (Poland); Blum, Christian G.F.; Balke, Benjamin; Fecher, Gerhard H.; Ksenofontov, Vadim; Felser, Claudia [Johannes Gutenberg - Universitaet, Mainz (Germany)

    2008-07-01

    A thorough structural characterisation is one of the key tools in understanding the properties of spin polarised materials as the Heusler compounds Co{sub 2}FeZ with Z=(Si,Al,Ge,Ga). Spin echo nuclear magnetic resonance (NMR) spectroscopy provides a tool to probe the local structure by measuring the resonance frequencies and to probe the local hyperfine fields including the unique possibility to resolve the occupation and hyperfine fields of the neighboring shells. Thus, NMR was used to study the local (magnetic) structure of Co{sub 2}FeZ (Z=Al,Si,Ga,Ge) Heusler compounds, revealing different types of multiplet resonance lines for different types of Z atoms. The observed splitting of the resonance lines originates from different local environments of the {sup 59}Co nuclei. Analysis of the spectra yields the corresponding resonance frequencies and hyperfine magnetic fields as well as the spacing between consecutive resonance lines which leads to macroscopic structural models for the investigated Co{sub 2}FeZ Heusler compounds with Z=(Si,Al,Ge,Ga).

  8. Preparation, mass spectrometry and solid state ESR spectroscopy of endohedral fullerenes

    Science.gov (United States)

    Bartl, A.; Dunsch, L.; Kirbach, U.

    1995-06-01

    Mass spectrometry and electron spin resonance spectroscopy are used to characterize the state of endohedral systems. Fullerenes were produced by arc vaporization in presence of holmium, lanthanum, praseodymium, thulium and yttrium and their oxides The present paper reports on solid state ESR studies for identification of the soot extract. Low resolved but split ESR spectra were found already in the solid soot extract powder, and well resolved ESR spectra in solution. The line splitting is interpreted as isotropic hyperfine coupling of an unpaired electron to the nuclear magnetic moment of a metal ion inside a fullerene molecule. It is concluded that Y, La, Pr, Ho and Tm exist in ionic form in endohedral fullerenes in both the solid and liquid state of the fullerene. Furthermore it is shown that there is more than one stable position of the metal ion inside the fullerene molecule. Mass spectrometric measurements demonstrate that M@C 82 structures are the most stable endohedral fullerene structures.

  9. The hyperfine interaction in 171YbF

    Science.gov (United States)

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

    2014-05-01

    Motivated by recent further improvements in determining the upper limit for the CP-violating electric dipole moment of the electron (eEDM), the pure rotational spectrum of the open shell molecule ytterbium fluoride, 171YbF, in the X2Σ+ (v = 0) state has been recorded using Fourier transform microwave (FTMW) spectroscopy and pump/probe microwave optical double resonance (PPMODR) spectroscopy. The pure rotational spectra and precisely measured splittings in the (0,0) A2Π1 / 2 DAAD & Pomona College, and ZG from the Sherman Fairchild Foundation.

  10. NMR and IR Spectroscopy for the Structural Characterization of Edible Fats and Oils: An Instrumental Analysis Laboratory

    Science.gov (United States)

    Crowther, Molly W.

    2008-01-01

    This article describes an upper-level instrumental laboratory for undergraduates that explores the complementary nature of IR and NMR spectroscopy for analysis of several edible fats and oils that are structurally similar but differ in physical properties and health implications. Five different fats and oils are analyzed for average chain length,…

  11. Structure and acidity of individual Fluid Catalytic Cracking catalyst particles studied by synchrotron-based infrared micro-spectroscopy

    NARCIS (Netherlands)

    Buurmans, I.L.C.|info:eu-repo/dai/nl/31406592X; Soulimani, F.|info:eu-repo/dai/nl/313889449; Ruiz Martinez, J.|info:eu-repo/dai/nl/341386405; van der Bij, H.E.|info:eu-repo/dai/nl/328201294; Weckhuysen, B.M.|info:eu-repo/dai/nl/285484397

    2013-01-01

    A synchrotron-based infrared micro-spectroscopy study has been conducted to investigate the structure as well as the Brønsted and Lewis acidity of Fluid Catalytic Cracking (FCC) catalyst particles at the individual particle level. Both fresh and laboratory-deactivated catalyst particles have been

  12. Current Status of Atomic Spectroscopy Databases at NIST

    Science.gov (United States)

    Kramida, Alexander; Ralchenko, Yuri; Reader, Joseph

    2016-05-01

    NIST's Atomic Spectroscopy Data Center maintains several online databases on atomic spectroscopy. These databases can be accessed via the http://physics.nist.gov/PhysRefData web page. Our main database, Atomic Spectra Database (ASD), recently upgraded to v. 5.3, now contains critically evaluated data for about 250,000 spectral lines and 109,000 energy levels of almost all elements in the periodic table. This new version has added several thousand spectral lines and energy levels of Sn II, Mo V, W VIII, and Th I-III. Most of these additions contain critically evaluated transition probabilities important for astrophysics, technology, and fusion research. A new feature of ASD is providing line-ratio data for diagnostics of electron temperature and density in plasmas. Saha-Boltzmann plots have been modified by adding an experimental feature allowing the user to specify a multi-element mixture. We continue regularly updating our bibliography databases, ensuring comprehensive coverage of current literature on atomic spectra for energy levels, spectral lines, transition rates, hyperfine structure, isotope shifts, Zeeman and Stark effects. Our other popular databases, such as the Handbook of Basic Atomic Spectroscopy Data, searchable atlases of spectra of Pt-Ne and Th-Ne lamps, and non-LTE plasma-kinetics code comparisons, continue to be maintained.

  13. Hyperfine frequency shift of atomic hydrogen in the presence of helium buffer gas

    Energy Technology Data Exchange (ETDEWEB)

    Jochemsen, R.; Berlinsky, A.J. (British Columbia Univ., Vancouver (Canada). Dept. of Physics)

    1982-02-01

    A quantum mechanical thermal average is performed to obtain the temperature dependence of the hyperfine frequency shift (HFS) of hydrogen atoms in the presence of He buffer gas. The calculations are based on existing ab initio calculations of the hyperfine frequency shift as a function of internuclear separation and of the interatomic potential. We find that the HFS changes sign at fairly low temperature and has a small negative value at T = 1 K in agreement with recent measurements. The overall temperature dependence is shown to be quite sensitive to the interatomic potential.

  14. Hyperfine fields and field gradients of thin films of face-centred-cubic Fe on Cu(001)

    CERN Document Server

    Gomez, J A

    2002-01-01

    The discrete variational method in density functional theory was employed to perform first-principles electronic structure calculations for embedded clusters representing thin films of face-centred-cubic Fe on a Cu(001) substrate. 3, 4 and 5 ML of Fe were investigated; the ferromagnetic and several types of antiferromagnetic spin configurations were considered. Layer-by-layer calculations of the contact and dipolar components of the magnetic hyperfine field are reported, as well as electric-field gradients at the surface and interface layers. Significant field gradients were found at the surfaces. Clusters modelling the interdiffusion of Fe and Cu between two layers at the interface were also investigated, to determine the effects on the properties.

  15. Hyperfine-induced valley mixing and the spin-valley blockade in carbon-based quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Palyi, Andras; Burkard, Guido [Department of Physics, University Konstanz (Germany)

    2010-07-01

    Hyperfine interaction (HFI) in carbon nanotube and graphene quantum dots is due to the presence of {sup 13}C atoms. We theoretically show that in these structures the short-range nature of the HFI gives rise to a coupling between the valley degree of freedom of the electron and the nuclear spin, in addition to the usual electron spin-nuclear spin coupling. We predict that this property of the HFI affects the Pauli blockade transport in carbon-based double quantum dots. In particular, we show that transport is blocked only if both the spin and the valley degeneracies of the quantum dot levels are lifted, e.g., by an appropriately oriented magnetic field. The blockade is caused by four ''supertriplet'' states in the (1,1) charge configuration.

  16. Hyperfine coupling in gadolinium-praseodymium alloys by specific heat measurements; Etude du couplage hyperfin dans les alliages gadolinium-praseodyme par mesures de chaleur specifique

    Energy Technology Data Exchange (ETDEWEB)

    Michel, J. [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1967-12-01

    We have studied the hyperfine coupling in gadolinium-praseodymium alloys by specific heat measurements down to 0.3 K. In the first part we describe the apparatus used to perform our measurements. The second part is devoted to some theoretical considerations. We have studied in detail the case of praseodymium which is an exception in the rare earth series. The third part shows the results we have obtained. (author) [French] Nous avons etudie le couplage hyperfin d'alliages de gadolinium-praseodyme par des mesures de chaleur specifique jusqu'a 0.3 K. Dans la premiere partie de cette etude nous decrivons le dispositif experimental. La deuxieme partie est consacree a des considerations theoriques. Nous avons etudie en detail le cas du praseodyme qui est une exception dans la serie des terres rares. La troisieme partie est consacree aux resultats experimentaux. (auteur)

  17. Using fourier transform infrared spectroscopy to examine structure in bisurea organogels.

    Science.gov (United States)

    Pierce, Aaron M; Maslanka, Paul J; Carr, Andrew J; McCain, Karla S

    2007-04-01

    The structure of two bisurea organogels was examined by Fourier-transform infrared (FT-IR) spectroscopy. Organogels were prepared in benzene at different concentrations of gelator in order to determine the effect of concentration on the assembly of organogelator molecules. This work examined two types of bisurea organogelators, both with dodecyl alkyl tail groups. The two molecules differ only in the length of an alkyl chain separating their two urea groups: 6 carbons in the C6C12 organogelator (1,6-bis(3(3,5-didodecoxybinzyl)-urea-hexane) and 12 carbons in the C12C12 organogelator (1,12-bis(3(3,5-didodecoxybinzyl)-urea-dodecane). The degree of urea hydrogen bonding was determined from the position of the amide II band, and the conformational order of the alkyl chains in the organogelator was determined in the methylene bending region. Both gels showed a general trend of less hydrogen bonding and greater conformational disorder in the alkyl chains as the concentration of organogelator increased; however, the changes were smaller in the C12C12 gels. This decrease in structural order with increasing organogelator concentration is explained by the kinetics of gel formation; more concentrated gels solidify too quickly to assemble perfectly. The observed differences between the two organogelators are caused by the different structures into which these two similar molecules assemble. The C6C12 organogelator only assembles linearly, while the C12C12 organogelator can form sheets through brick-like packing, and these packing motifs were confirmed by scanning electron microscopy.

  18. Perspective: Optical spectroscopy in π-conjugated polymers and how it can be used to determine multiscale polymer structures

    Science.gov (United States)

    Barford, William; Marcus, Max

    2017-04-01

    Exciton delocalization in conjugated polymer systems is determined by polymer conformations and packing. Since exciton delocalization determines the photoluminescent vibronic progression, optical spectroscopy provides an indirect link to polymer multiscale structures. This perspective describes our current theoretical understanding of how exciton delocalization in π-conjugated polymers determines their optical spectroscopy and further shows how exciton delocalization is related to conformational and environmental disorder. If the multiscale structures in conjugated polymer systems are known, then using first-principles modeling of excitonic processes it is possible to predict a wide-range of spectroscopic observables. We propose a reverse-engineering protocol of using these experimental observables in combination with theoretical and computational modeling to determine the multiscale polymers structures, thus establishing quantitative structure-function predictions.

  19. Electronic structure of Fe2P(10 1 bar 0) studied by soft X-ray photoelectron spectroscopy and X-ray absorption spectroscopy

    Science.gov (United States)

    Sugizaki, Y.; Motoyama, H.; Edamoto, K.; Ozawa, K.

    2017-10-01

    The electronic structure of Fe2P(10 1 bar 0) has been investigated by photoelectron spectroscopy (PES) and X-ray absorption spectroscopy (XAS). The surface prepared by cycles of Ar+ ion sputtering and annealing at 500-800 °C showed a c(2 × 2) low-energy electron diffraction (LEED) pattern. An Fe 3d-P 3p hybrid band (main band) and a satellite were observed at 0-4 eV and 5-8 eV, respectively, in PES spectra of c(2 × 2) Fe2P(10 1 bar 0). The main band showed a clear cut-off at the Fermi edge, indicating the metallic nature of Fe2P. The satellite intensity showed a resonant maximum around the Fe 3p threshold, suggesting that the satellite is caused through a shake-up process. Three types of surface-shifted components were found in P 2p PES spectra. All the P 2p peaks have symmetric line shapes, while the Fe 2p PES and Fe L-edge XAS spectra have asymmetric line shapes, suggesting that the electronic states around the Fermi level are mostly composed of Fe 3d components. These results suggest that the stabilization of the electronic structure at metal sites through the bonding with P atoms is ineffective on Fe2P(10 1 bar 0), as in the case of Fe2P(0001).

  20. Where Water is Oxidized to Dioxygen: Structure of the Photosynthetic Mn4Ca Cluster from X-ray Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yano, Junko; Yano, Junko; Yachandra, Vittal K.

    2007-10-24

    Light-driven oxidation of water to dioxygen in plants, algae and cyanobacteria iscatalyzed within photosystem II (PS II) by a Mn4Ca cluster. Although the cluster has been studied by many different methods, the structure and the mechanism have remained elusive. X-ray absorption and emission spectroscopy and EXAFS studies have been particularly useful in probing the electronic and geometric structure, and the mechanism of the water oxidation reaction. Recent progress, reviewed here, includes polarized X-ray absorption spectroscopy measurements of PS II single crystals. Analysis of those results has constrained the Mn4Ca cluster geometry to a setof three similar high-resolution structures. The structure of the cluster from the present study is unlike either the 3.0 or 3.5 Angstrom-resolution X-ray structures or other previously proposed models. The differences between the models derived from X-rayspectroscopy and crystallography are predominantly because of damage to the Mn4Ca cluster by X-rays under the conditions used for structure determination by X-ray crystallography. X-ray spectroscopy studies are also used for studying the changes in the structure of the Mn4Ca catalytic center as it cycles through the five intermediate states known as the Si-states (i=0-4). The electronic structure of the Mn4Ca cluster has been studied more recently using resonant inelastic X-ray scattering spectroscopy (RIXS), in addition to the earlier X-ray absorption and emission spectroscopy methods. These studies are revealing that the assignment of formaloxidation states is overly simplistic. A more accurate description should consider the charge density on the Mn atoms that includes the covalency of the bonds and delocalization of the charge over the cluster. The geometric and electronic structure of the Mn4Ca cluster in the S-states derived from X-ray spectroscopy are leading to a detailed understanding of the mechanism of the O-O bond formation during the photosynthetic water

  1. Whispering Gallery mode ESR spectroscopy and parameters measurement in single crystal SrLaAlO4 at millikelvin temperature

    Science.gov (United States)

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

    2017-08-01

    A cylindrical single crystal SrLaAlO4 Whispering Gallery mode dielectric resonator was cooled to millikelvin temperature using a dilution refrigerator. By controlling a DC-magnetic field, impurity ions' spins were coupled to a variety of modes allowing the measurement of hybrid spin-photon systems. This Electron Spin Resonance mapping technique allowed us to detect Cu2+,Fe3+ and Mn4+ impurity ions (at the level of parts per million (ppm) to parts per billion (ppb)), verified by the measurement of the spin parameters along with their site symmetry. Whispering Gallery modes exhibited Q-factors ⩾105 at a temperature less than 20mK , allowing sensitive spectroscopy with high precision. Measured hyperfine line constants of the Cu2+ ion shows different parallel g-factors, g‖Cu , of 2.526, 2.375, 2.246 and 2.142 . The spin-orbit coupling constant of the Cu2+ ion was determined to be λ ≃ - 635cm-1 . The low-spin state Fe3+ ion's measured parallel g-factor, g‖Fe , of 2.028 reveals tetragonal anisotropy. The Mn4+ ion is identified in the lattice, producing hyperfine structure with high-valued g-factors,g‖Mn , of 7.789, 7.745, 7.688, 7.613, 7.5304 and 7.446 . The hyperfine structures of the Cu2+ and Mn4+ ions show broadening of about 79G between 9.072GHz and 10.631GHz , and 24.5G broadening between 9.072GHz and 14.871GHz , respectively.

  2. Atomic spectroscopy studies of short-lived isotopes and nuclear isomer separation with the ISOLDE RILIS

    CERN Document Server

    Fedosseev, V; Weissman, L; Mishin, V I; Federov, D V; Seliverstov, D M; Horn, R; Huber, G; Lassen, J; Wendt, K

    2003-01-01

    The Resonance Ionization Laser Ion Source (RILIS) at the ISOLDE on-line isotope separator is based on the selective excitation of atomic transitions by tunable laser radiation. Ion beams of isotopes of 20 elements have been produced using the RILIS setup. Together with the mass separator and a particle detection system it represents a tool for high-sensitive laser spectroscopy of short-lived isotopes. By applying narrow-bandwidth lasers for the RILIS one can study isotope shifts (IS) and hyperfine structure (HFS) of atomic optical transitions. Such measurements are capable of providing data on nuclear charge radii, spins and magnetic moments of exotic nuclides far from stability. Although the Doppler broadening of the optical absorption lines limits the resolution of the technique, the accuracy of the HFS measurements examined in experiments with stable Tl isotopes approaches a value of 100 MHz. Due to the hyperfine splitting of atomic lines the RILIS gives an opportunity to separate nuclear isomers. Isomer s...

  3. Structural and magnetic characterization of maghemites prepared from Al-substituted magnetites

    Directory of Open Access Journals (Sweden)

    Marcelo Augusto Batista

    2013-12-01

    Full Text Available Synthetic aluminum-substituted maghemites were characterized by total chemical analysis, powder X-ray diffraction (XRD, Mössbauer spectroscopy (ME, and vibrating sample magnetometry (VSM. The aim was to determine the structural, magnetic, and hyperfine properties of γ-Fe2-xAl xO3 as the Al concentration is varied. The XRD results of the synthetic products were indexed exclusively as maghemite. Increasing Al for Fe substitution decreased the mean crystalline dimension and shifted all diffraction peaks to higher º2θ angles. The a0 dimension of the cubic unit cell decreased with increasing Al according to the equation a o = 0.8385 - 3.63 x 10-5 Al (R²= 0.94. Most Mössbauer spectra were composed of one sextet, but at the highest substitution rate of 142.5 mmol mol-1 Al, both a doublet and sextet were obtained at 300 K. All hyperfine parameters from the sub-spectra were consistent with high-spin Fe3+ (0.2 a 0.7 mms-1 and suggested a strong superparamagnetic component associated with the doublet. The magnetic hyperfine field of the sextets decreased with the amount of Al-substitution [Bhf (T = 49.751 - 0.1202Al; R² = 0.94] while the linewidth increased linearly. The saturation magnetization also decreased with increasing isomorphous substitution.

  4. Structure dynamics of the proton in liquid water probed with terahertz time-domain spectroscopy

    NARCIS (Netherlands)

    Tielrooij, K.J.; Timmer, R.L.A.; Bakker, H.J.; Bonn, M.

    2009-01-01

    We study the hydration of protons in liquid water using terahertz time-domain spectroscopy and polarization-resolved femtosecond midinfrared pump-probe spectroscopy. We observe that the addition of protons leads to a very strong decrease of the dielectric response of liquid water that corresponds to

  5. Structure, spectroscopy and dynamics of layered H2O and CO2 ices

    Science.gov (United States)

    ,; Plattner, Nuria; Meuwly, Markus

    2012-01-01

    Molecular dynamics simulations of structural, spectroscopic and dynamical properties of mixed water–carbon dioxide (H2O–CO2) ices are discussed over temperature ranges relevant to atmospheric and astrophysical conditions. The simulations employ multipolar force fields to represent electrostatic interactions which are essential for spectroscopic and dynamical investigations. It is found that at the water/CO2 interface the water surface acts as a template for the CO2 component. The rotational reorientation times in both bulk phases agree well with experimental observations. A pronounced temperature effect on the CO2 reorientation time is observed between 100 K and 200 K. At the interface, water reorientation times are nearly twice as long compared to water in the bulk. The spectroscopy of such ices is rich in the far-infrared region of the spectrum and can be related to translational and rotational modes. Furthermore, spectroscopic signatures mediated across the water/CO2 interface are found in this frequency range (around 440 cm−1). These results will be particularly important for new airborne experiments such as planned for SOFIA.

  6. Vibrational self-trapping in beta-sheet structures observed with femtosecond nonlinear infrared spectroscopy.

    Science.gov (United States)

    Bodis, Pavol; Schwartz, Erik; Koepf, Matthieu; Cornelissen, Jeroen J L M; Rowan, Alan E; Nolte, Roeland J M; Woutersen, Sander

    2009-09-28

    Self-trapping of NH-stretch vibrational excitations in synthetic beta-sheet helices is observed using femtosecond infrared pump-probe spectroscopy. In a dialanine-based beta-sheet helix, the transient-absorption change upon exciting the NH-stretch mode exhibits a negative absorption change at the fundamental frequency and two positive peaks at lower frequencies. These two induced-absorption peaks are characteristic for a state in which the vibrational excitation is self-trapped on essentially a single NH-group in the hydrogen-bonded NH...OC chain, forming a small (Holstein) vibrational polaron. By engineering the structure of the polymer we can disrupt the hydrogen-bonded NH...OC chain, allowing us to eliminate the self-trapping, as is confirmed from the NH-stretch pump-probe response. We also investigate a trialanine-based beta-sheet helix, where each side chain participates in two NH...OC chains with different hydrogen-bond lengths. The chain with short hydrogen bonds shows the same self-trapping behavior as the dialanine-based beta-sheet helix, whereas in the chain with long hydrogen bonds the self-trapping is too weak to be observable.

  7. Ongoing Work to Improve Precision Laser Spectroscopy of Helium Fine Structure.

    Science.gov (United States)

    Cameron, Garnet; Currey, Ronnie; Alnasser, Khadijah; Nook, Corey; Khademian, Ali; Shiner, David

    2017-04-01

    Spectroscopy of the 2P triplet levels of helium provides a nice proving ground for various precision experimental techniques. It also provides a sensitive test of atomic theory, quantum electrodynamics and, with the isotope shift determination of the nuclear size, a test of nuclear few-body theory. It can also provide, with improvements, an important input to the value of the fine structure constant, α. Several improvements to our previous experiments are ongoing, including making the study of potential systematic errors more convenient by increasing the count rate. A straight forward increase results from reducing the source-detector separation. This is accomplished by replacing the static high voltage E-field quench plates used for the elimination of the 2S singlet background, with a more reliable and convenient laser to induce the 2S to 2P singlet resonant quenching transition at 2059 nm. We discuss the theory and performance of the 2059 nm cladding-pumped Tm fiber laser we use. The in-house fabricated Tm fiber laser has required several design iterations. Additional 1083 nm fiber lasers are being implemented to improve signal via pumping to a single ms level (+1 or -1). As emphasized by Hessels and co-workers for these laser transitions, non-resonant transition amplitudes often make contributions that must be included in the data analysis at current and future levels of precision. We discuss this and experimental tests of its proper inclusion. This work is supported by NSF award 1404498.

  8. Microwave spectroscopy of 2-(trifluoromethyl)pyridine⋯water complex: Molecular structure and hydrogen bond

    Science.gov (United States)

    Li, Xiaolong; Zheng, Yang; Gou, Qian; Feng, Gang; Xia, Zhining

    2018-01-01

    In order to explore the -CF3 substitution effect on the complexation of pyridine, we investigated the 2-(trifluoromethyl)pyridine⋯water complex by using pulsed jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations. Experimental assignment and ab initio calculations confirmed that the observed complex is stabilized through N⋯H-O and O⋯H-C hydrogen bonds forming a five-membered ring structure. The bonding distance in N⋯H-O is determined to be 2.027(2) Å, whilst that in O⋯H-C interaction is 2.728(2) Å. The quantum theory of atoms in molecules analysis indicates that the interaction energy of N⋯H-O hydrogen bond is ˜22 kJ mol-1 and that for O⋯H-C hydrogen bond is ˜5 kJ mol-1. The water molecule lies almost in the plane of the aromatic ring in the complex. The -CF3 substitution to pyridine quenches the tunneling splitting path of the internal motion of water molecule.

  9. Crystal growth, crystal structure, vibrational spectroscopy, linear and nonlinear optical properties of guanidinium phosphates

    Science.gov (United States)

    Němec, Ivan; Matulková, Irena; Held, Peter; Kroupa, Jan; Němec, Petr; Li, Dongxu; Bohatý, Ladislav; Becker, Petra

    2017-07-01

    Of the three guanidinium phosphates GuH2PO4 (space group P21/c), Gu2HPO4·H2O (space group P 4 bar 21 c) and Gu3PO4· 3/2 H2O (space group Cc) crystal structures and a vibrational spectroscopy study are presented. Large single crystals of GuH2PO4 and Gu2HPO4·H2O are grown. Refractive indices and their dispersion in the wavelength range 365 nm - 1083 nm are determined and used for the analysis of phase matching conditions for collinear SHG in the case of the non-centrosymmetric crystals of Gu2HPO4·H2O. The crystals are not phase-matchable within their transmission range. Both independent components of the SHG tensor of Gu2HPO4·H2O, determined by the Maker fringe method, are given, with d14 = 0.23 pm/V and d36 = 0.22 pm/V. In addition, the thermal stability and the anisotropy of thermal expansion of GuH2PO4 and Gu2HPO4·H2O is reported.

  10. High-resolution electron spectroscopy and structures of lithium-nucleobase (adenine, uracil, and thymine) complexes.

    Science.gov (United States)

    Krasnokutski, Serge A; Lee, Jung Sup; Yang, Dong-Sheng

    2010-01-28

    Li complexes of adenine, uracil, and thymine were produced by laser vaporization of rods made of Li and nucleobase powders in a metal-cluster beam source and studied by pulsed-field-ionization zero-electron-kinetic-energy (ZEKE) spectroscopy and density functional theory calculations. The ZEKE measurements determined the adiabatic ionization energies of the three neutral complexes and frequencies of several vibrational modes for the metal-adenine and -uracil ions. The measured spectra were compared with spectral simulations to determine the preferred metal binding sites. For adenine, the most stable structure is formed by Li/Li(+) bidentately binding to both the N7 atom of the imidazole ring and the NH(2) group of the pyrimidine ring. For uracil and thymine, the ideal site for Li/Li(+) coordination is the O4 atom. Although it has only a small effect on the geometries of uracil and thymine, lithium coordination forces the rotation of the NH(2) group out of the adenine plane. The adiabatic ionization energies of the three complexes follow the trend of uracil (33910+/-5 cm(-1))>thymine (33386+/-5 cm(-1))>adenine (32240+/-5 cm(-1)), whereas their metal-ligand bond dissociation energies are about the same, (92-97) +/-6 kJ mol(-1). For all three complexes, the neutral bond energies are smaller than those of the corresponding ions due to a weaker electrostatic interaction and stronger electron repulsion.

  11. Molecular and structural characteristics in toxic algae cultures of Ostreopsis ovata and Ostreopsis spp. evidenced by FTIR and FTNIR spectroscopy

    Science.gov (United States)

    Mecozzi, Mauro; Pietroletti, Marco; Tornambè, Andrea

    2011-05-01

    In this article we investigated the compositional and structural characteristics of the principal biomolecules such as carbohydrates, proteins, lipids, nucleic acids and chlorophyll pigments present in biofilm cultures of Ostreopsis spp. and in batch cultures of Ostreopsis ovata. Our approach based on the use of infrared (FTIR) and near infrared (FTNIR) spectroscopy showed the marked differences existing between biofilm cultures and batch cultures. FTIR spectroscopy showed the higher contents of polysaccharides and chlorophyll pigments in O. ovata from batch cultures with respect to Ostreopsis spp. Second derivative FTIR spectroscopy showed different features concerning the secondary structure of proteins because in O. ovata samples the beta sheet and beta turn structures were observed whereas in Ostreopsis spp. samples the alpha helix structure was the most evident. FTNIR spectroscopy showed other structural differences observed existing between O. ovata and Ostreopsis spp. mainly related to hydrogen bond interactions determining more packed structures in the nucleus of O. ovata. In addition, the interpretation of FTIR and FTNIR spectral information was also supported by the application of two statistical methods, the independent component analysis (ICA) and the spectral cross correlation analysis (SCCA). ICA was used as spectral deconvolution technique to separate the effects of the interference bicarbonate ion from algal FTIR spectra so to verify the high similar qualitative composition of the three biofilm samples of Ostreopsis spp. At last, SCCA applied to FTIR and FTNIR spectra was useful to evidence some structural differences involving -CH and CH 2 groups of aliphatic chains in O. ovata and Ostreopsis spp. samples. Though preliminary, these results agree with some previous studies suggesting that the presence of different ecophysiological characteristics in O. ovata and Ostreopsis spp. depending on the parameters related to the condition growth.

  12. Molecular and structural characteristics in toxic algae cultures of Ostreopsis ovata and Ostreopsis spp. evidenced by FTIR and FTNIR spectroscopy.

    Science.gov (United States)

    Mecozzi, Mauro; Pietroletti, Marco; Tornambè, Andrea

    2011-05-01

    In this article we investigated the compositional and structural characteristics of the principal biomolecules such as carbohydrates, proteins, lipids, nucleic acids and chlorophyll pigments present in biofilm cultures of Ostreopsis spp. and in batch cultures of Ostreopsis ovata. Our approach based on the use of infrared (FTIR) and near infrared (FTNIR) spectroscopy showed the marked differences existing between biofilm cultures and batch cultures. FTIR spectroscopy showed the higher contents of polysaccharides and chlorophyll pigments in O. ovata from batch cultures with respect to Ostreopsis spp. Second derivative FTIR spectroscopy showed different features concerning the secondary structure of proteins because in O. ovata samples the beta sheet and beta turn structures were observed whereas in Ostreopsis spp. samples the alpha helix structure was the most evident. FTNIR spectroscopy showed other structural differences observed existing between O. ovata and Ostreopsis spp. mainly related to hydrogen bond interactions determining more packed structures in the nucleus of O. ovata. In addition, the interpretation of FTIR and FTNIR spectral information was also supported by the application of two statistical methods, the independent component analysis (ICA) and the spectral cross correlation analysis (SCCA). ICA was used as spectral deconvolution technique to separate the effects of the interference bicarbonate ion from algal FTIR spectra so to verify the high similar qualitative composition of the three biofilm samples of Ostreopsis spp. At last, SCCA applied to FTIR and FTNIR spectra was useful to evidence some structural differences involving -CH and CH(2) groups of aliphatic chains in O. ovata and Ostreopsis spp. samples. Though preliminary, these results agree with some previous studies suggesting that the presence of different ecophysiological characteristics in O. ovata and Ostreopsis spp. depending on the parameters related to the condition growth. Copyright

  13. Hyperfine field at Mn in the intermetallic compound LaMnSi2 measured by PAC using 111Cd nuclear probe

    Science.gov (United States)

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

    2015-04-01

    Magnetic hyperfine field at Mn site has been measured in the orthorhombic intermetallic compound LaMnSi2 with PAC spectroscopy using radioactive 111In- 111Cd nuclear probe. Samples of LaMnSi2 were prepared by melting pure metallic components in stoichiometric proportion in an arc furnace under argon atmosphere. The samples were sealed in a quartz tube under helium atmosphere, annealed at 1000 °C for 60 h and quenched in water. Samples were analyzed with X-ray diffraction method. 111In was introduced in the samples by thermal diffusion at 1000 °C for 60 h. PAC measurements were carried out with a six BaF2 detector spectrometer at several temperatures between 50 K and 410 K. Results show well defined quadrupole and magnetic interactions at all temperatures. The magnetic hyperfine field (Bhf) measured at 50 K is 7.1(1) T. The temperature dependence of Bhf follows the normal Brillouin-like behavior expected for a simple ferromagnetic ordering. The ferromagnetic transition temperature (Tc) was determined to be 401(1) K.

  14. Full-field inspection of three-dimensional structures using steady-state acoustic wavenumber spectroscopy

    Science.gov (United States)

    Koskelo, Elise Anne C.; Flynn, Eric B.

    2017-02-01

    Inspection of and around joints, beams, and other three-dimensional structures is integral to practical nondestructive evaluation of large structures. Non-contact, scanning laser ultrasound techniques offer an automated means of physically accessing these regions. However, to realize the benefits of laser-scanning techniques, simultaneous inspection of multiple surfaces at different orientations to the scanner must not significantly degrade the signal level nor diminish the ability to distinguish defects from healthy geometric features. In this study, we evaluated the implementation of acoustic wavenumber spectroscopy for inspecting metal joints and crossbeams from interior angles. With this technique, we used a single-tone, steady-state, ultrasonic excitation to excite the joints via a single transducer attached to one surface. We then measured the full-field velocity responses using a scanning Laser Doppler vibrometer and produced maps of local wavenumber estimates. With the high signal level associated with steady-state excitation, scans could be performed at surface orientations of up to 45 degrees. We applied camera perspective projection transformations to remove the distortion in the scans due to a known projection angle, leading to a significant improvement in the local estimates of wavenumber. Projection leads to asymmetrical distortion in the wavenumber in one direction, making it possible to estimate view angle even when neither it nor the nominal wavenumber is known. Since plate thinning produces a purely symmetric increase in wavenumber, it also possible to independently estimate the degree of hidden corrosion. With a two-surface joint, using the wavenumber estimate maps, we were able to automatically calculate the orthographic projection component of each angled surface in the scan area.

  15. Temperature and high pressure effects on the structural features of catalytic nanocomposites oxides by Raman spectroscopy.

    Science.gov (United States)

    da Silva, Antonio N; Pinto, Raffael C F; Freire, Paulo T C; Junior, Jose Alves L; Oliveira, Alcineia C; Filho, Josué M

    2015-03-05

    Structural characterizations of nanostructured oxides were studied by X-ray diffraction (XRD), Raman and infrared spectroscopy. The oxides catalysts namely, SnO2, ZrO2, CeO2, MnOx, Al2O3 and TiO2 were prepared by a nanocasting route and the effect of the temperature and pressure on the stability of the solids was evaluated. Raman spectra showed that ZrO2 and TiO2 exhibited phase transitions at moderate temperatures whereas CeO2, SnO2 and MnOx had an effective creation of defects in their structures upon annealing at elevated temperatures. The results suggested also that the effect of the temperature on the particles growth is related to the type of oxide. In this regard, phase transition by up to 600°C accelerated the sintering of ZrO2 and CeO2 grains compared to TiO2, SnO2 and MnOx counterparts. Under hydrostatic pressures lower than 10GPa, rutile TiO2 and tetragonal ZrO2 exhibited pressure induced phase transition whereas CeO2 and SnO2 were stable at pressures close to 15GPa. The experiments revealed that the nanostructured SnO2 oxide exhibited stable performance at relatively high temperatures without phase transition or sintering, being suitable to be used as catalysts in the range of temperature and pressure studied. Copyright © 2014 Elsevier B.V. All rights reserved.

  16. Utilizing electron microscopy and spectroscopy methods to understand water structure and water doping

    Science.gov (United States)

    Miller, Lior

    Water is the second most common element in the universe and the most studied material on earth. Most of the studies concerning water are from the fields of chemistry and biology. Hence, the structure of water molecules and short range order and interactions are well characterized and understood. However, the collective arrangement of water molecules and the long range order are still missing. Understanding of this long range order in water is needed, as it is the key to many water activities. To fill this gap, this study utilizes a new direct method for characterization of water in the vapor phase. Water samples from different water types were characterized using electron energy loss spectroscopy (EELS) within a transmission electron microscope (TEM). Prior to characterizing water vapor, the measurement method for in-situ gas analysis was developed using pure gases. Water samples were also characterized using more conventional techniques, including: using cryogenic scanning electron microscopy (Cryo-SEM) in the solid state, after rapid freezing; and using high resolution TEM (HRTEM) and scanning TEM (STEM) after drying. Many other characterization techniques were evaluated but most of them were found to be not suitable, mainly due to detection limits. EELS characterization showed that samples from different water types have different electronic configurations, and they all have structures that are large enough in order to scatter electrons. From cryo SEM characterization it was found that water has nanoparticles inside with a size range of 10-100 nm, and these particles are ~500 nm apart. HRTEM/STEM characterization showed that particles from different water types have different shapes. The presence of particles provide surfaces to support water structures and the difference between the particles can explain the different properties of different water types Using tools and methods that are conventional in materials science for characterization of bulk materials and

  17. ENDOR study of nitrogen hyperfine and quadrupole tensors in vanadyl porphyrins of heavy crude oil

    Directory of Open Access Journals (Sweden)

    Gracheva I.N., Gafurov M.R., Mamin G.V., Biktagirov T.B., Rodionov A.A., Galukhin A.V., Orlinskii S.B.

    2016-11-01

    Full Text Available We report the observation of pulsed electron-nuclear double resonance (ENDOR spectrum caused by interactions of the nitrogen nuclei 14N with the unpaired electron of the paramagnetic vanadyl complexes VO2+ of vanadyl porphyrins in natural crude oil. We provide detailed experimental and theoretical characterization of the nitrogen hyperfine and quadrupole tensors.

  18. Hyperfine contributions to spin-exchange frequency shifts in the hydrogen maser

    NARCIS (Netherlands)

    Verhaar, B.J.; Koelman, J.M.V.A.; Stoof, H.T.C.; Luiten, O.J.; Crampton, S.B.

    1987-01-01

    We have rigorously included hyperfine interactions during electron-spin-exchange collisions between ground state hydrogen atoms. We predict additional frequency shifts which are not compensated for by the usual methods of tuning maser cavities. These shifts are large compared to the potential

  19. Relativistic DFT calculations of hyperfine coupling constants in the 5d hexafluorido complexes

    DEFF Research Database (Denmark)

    Haase, Pi Ariane Bresling; Repisky, Michal; Komorovsky, Stanislav

    2017-01-01

    ions. We find that both methods lead to very similar deviations from the experimental values for the [ReF6]2- complex, i.e. ~20% for the coupling constant using hybrid functionals. None of the methods is, however, able to reproduce the large anisotropy of the [ReF6]2- hyperfine tensor. For [IrF6...

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-03-13

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

  1. Quantum-Limited Spectroscopy

    CERN Document Server

    Truong, Gar-Wing; May, Eric F; Stace, Thomas M; Luiten, Andre N

    2015-01-01

    Spectroscopy has an illustrious history delivering serendipitous discoveries and providing a stringent testbed for new physical predictions, including applications from trace materials detection, to understanding the atmospheres of stars and planets, and even constraining cosmological models. Reaching fundamental-noise limits permits optimal extraction of spectroscopic information from an absorption measurement. Here we demonstrate a quantum-limited spectrometer that delivers high-precision measurements of the absorption lineshape. These measurements yield a ten-fold improvement in the accuracy of the excited-state (6P$_{1/2}$) hyperfine splitting in Cs, and reveals a breakdown in the well-known Voigt spectral profile. We develop a theoretical model that accounts for this breakdown, explaining the observations to within the shot-noise limit. Our model enables us to infer the thermal velocity-dispersion of the Cs vapour with an uncertainty of 35ppm within an hour. This allows us to determine a value for Boltzm...

  2. Unveiling the Structure of Active Galactic Nuclei with Hard X-ray Spectroscopy

    Science.gov (United States)

    Balokovic, Mislav

    Despite the long history of studies of active galactic nuclei (AGN), details of the structure of the accretion flow onto supermassive black holes are far from clear. Work presented in this thesis is directed at unveiling properties of AGN structure through broadband X-ray spectroscopy, with particular emphasis on the hard X-ray band (photon energies above 10 keV). With its unprecedented sensitivity in this energy band, the NuSTAR telescope provides the key observational diagnostics of the properties of the AGN X-ray source, the corona, and the surrounding gas in the accretion disk, the broad-line region, and the torus. The first study presented in this thesis focuses on measurements of the optical depth and the temperature of the plasma in the corona of an obscured AGN. Fitting theoretical spectral models for coronal emission to the NuSTAR data constrained these two basic physical parameters under the assumption of either spherical or disk-like geometry for the corona. The remainder of the thesis is dedicated to studies of the anisotropic obscuring structure broadly referred to as the torus. One of them is a case study of three heavily obscured AGN with spectra dominated by the X-ray light scattered and reprocessed in the torus, where it is possible to constrain one of the basic torus properties - its globally averaged column density. The following study presents the calculation of a new spectral model for reprocessing of the intrinsic X-ray continuum within the torus. Its added flexibility compared to previously available models allows for both the average column density of the torus and its covering factor to be constrained from broadband X-ray spectra of a wide variety of AGN. The final part of the thesis in based on a large survey of the local obscured AGN population performed with NuSTAR. Spectral modeling of more than a hundred individual AGN, including both old and new spectral models, is presented. From analyses of the X-ray data for a large and

  3. Study of structural, electrical and magnetic properties of Cr doped Ni–Mg ferrite nanoparticle

    Energy Technology Data Exchange (ETDEWEB)

    Hashim, Mohd, E-mail: md.hashim09@gmail.com [Department of Applied Physics, Aligarh Muslim University, Aligarh 202 002 (India); Meena, S.S. [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Kotnala, R.K. [National Physical Laboratory (CSIR), Dr. K.S. Krishnan Road, New Delhi 110 012 (India); Shirsath, Sagar E. [Spin Device Technology Centre, Department of Information Engineering, Shinshu University, Nagano 380-8553 (Japan); Roy, Aashis S. [Department of Materials Science, Gulbarga University, Gulbarga 585 106, Karnataka (India); Parveen, Ameena [Department of Physics, Govt. First Grade College, Gurmitkal Yadgir 585 214, Karnataka (India); Bhatt, Pramod [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Kumar, Shalendra [School of Materials Science and Engineering, Changwon National University, Changwon, Gyeongnam 641-773 (Korea, Republic of); Jotania, R.B. [Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380 009 (India); Kumar, Ravi [Centre for Material Science Engineering, National Institute of Technology, Hamirpur 171 005, HP (India); Alimuddin [Department of Applied Physics, Aligarh Muslim University, Aligarh 202 002 (India)

    2014-07-25

    Highlights: • Our studies reveal that the all samples (x = 0.0–1.0) have mixed spinel structure. • The lattice constant and H{sub hf} decrease with increasing Cr{sup 3+} ions. • Cr{sup 3+} ions occupy at B-site confirmed by Mössbauer spectroscopy. • Line width of both the sextets increase with increasing Cr{sup 3+} ions. • The ac resistivity decreases with increasing the frequency. - Abstract: We have reported the effect of Cr{sup 3+} ion doping on the structural, ac transport and Mössbauer spectral studies of ferrite nanoparticles Ni{sub 0.5}Mg{sub 0.5}Fe{sub 2−x}Cr{sub x}O{sub 4} (x = 0.0, 0.2, 0.4, 0.6, 0.8, and 1.0) prepared by sol–gel auto combustion technique. The micro-structural studies of the samples were obtained by using scanning electron microscopy (SEM). The dependence of Mössbauer parameters, viz., line width, isomer shift, quadrupole splitting and hyperfine magnetic field on Cr{sup 3+} substitution have been analysed. Hyperfine magnetic field and isomer shift values decreases whereas line width increases with Cr{sup 3+} substitution. Rietveld refinement and Mössbauer spectroscopy studies reveal that the Ni{sub 0.5}Mg{sub 0.5}Fe{sub 2−x}Cr{sub x}O{sub 4} with various concentrations of x belongs to mixed spinel structure. Nèel’s molecular field model is used to explain the variation of hyperfine magnetic field with increasing Cr{sup 3+} substitution.

  4. Laser frequency stabilization using bichromatic crossover spectroscopy

    Science.gov (United States)

    Jeong, Taek; Seb Moon, Han

    2015-03-01

    We propose a Doppler-free spectroscopic method named bichromatic crossover spectroscopy (BCS), which we then use for the frequency stabilization of an off-resonant frequency that does not correspond to an atomic transition. The observed BCS in the 5S1/2 → 5P1/2 transition of 87Rb is related to the hyperfine structure of the conventional saturated absorption spectrum of this transition. Furthermore, the Doppler-free BCS is numerically calculated by considering all of the degenerate magnetic sublevels of the 5S1/2 → 5P1/2 transition in an atomic vapor cell, and is found to be in good agreement with the experimental results. Finally, we successfully achieve modulation-free off-resonant locking at the center frequency between the two 5S1/2(F = 1 and 2) → 5P1/2(F' = 1) transitions using a polarization rotation of the BCS. The laser frequency stability was estimated to be the Allan variance of 2.1 × 10-10 at 1 s.

  5. Infrared Spectroscopy for Studying Structure and Aging Effects in Rhamnolipid Biosurfactants

    National Research Council Canada - National Science Library

    Johannes Kiefer; Mohd Nazren Radzuan; James Winterburn

    2017-01-01

    .... In this study, we demonstrate that attenuated total reflection infrared (ATR-IR) spectroscopy is a useful tool for the analysis of biosurfactants, using rhamnolipids produced by fermentation as an example...

  6. Polarized Raman spectroscopy unravels the biomolecular structural changes in cervical cancer.

    Science.gov (United States)

    Daniel, Amuthachelvi; Prakasarao, Aruna; Dornadula, Koteeswaran; Ganesan, Singaravelu

    2016-01-05

    Polarized Raman spectroscopy has emerged as a promising technique giving a wealth of information about the orientation and symmetry of bond vibrations in addition to the general chemical information from the conventional Raman spectroscopy. In this regard, polarized Raman Spectroscopic technique was employed to study the changes in the orientation of biomolecules in normal and cancerous conditions. This technique was compared to the conventional Raman spectroscopic technique and was found to yield additional information about the orientation of tyrosine, collagen and DNA. The statistically analyzed depolarization ratios by Linear Discriminant Analysis yielded better accuracy than the statistical results of conventional Raman spectroscopy. Thus, this study reveals that polarized Raman spectroscopy has better diagnostic potential than the conventional Raman spectroscopic technique. Copyright © 2015. Published by Elsevier B.V.

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

    CERN Document Server

    Tokunaga, Sean; Tarbutt, M; Darquié, B

    2016-01-01

    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 may be 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~$\\mu$m 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.

  8. The Collinear Resonance Ionization Spectroscopy (CRIS) experimental setup at CERN-ISOLDE

    CERN Document Server

    Cocolios, T E; Procter, T J; Rothe, S; Garcia Ruiz, R F; Stroke, H H; Rossel, R E; Heylen, H; Franchoo, S; Marsh, B A; Verney, D; Papuga, J; Strashnov, I; Billowes, J; de Groote, R P; Le Blanc, F; Simpson, G S; Fedosseev, V N; Lynch, K M; Wood, R T; Budincevic, I; Mason, P J R; Wendt, K D A; Flanagan, K T; De Schepper, S; Rajabali, M M; Al Suradi, H H; Walker, P M; Smith, A J

    2013-01-01

    The CRIS setup at CERN-ISOLDE is a laser spectroscopy experiment dedicated to the high-resolution study of the spin, hyperfine structure and isotope shift of radioactive nuclei with low production rates (a few per second). It combines the Doppler-free resolution of the in-flight collinear geometry with the high detection efficiency of resonant ionisation. A recent commissioning campaign has demonstrated a 1\\% experimental efficiency, and as low as a 0.001\\% non-resonant ionisation. The current status of the experiment and its recent achievements with beams of francium isotopes are reported. The first identified systematic effects are discussed. (C) 2013 The Authors. Published by Elsevier B.V. All rights reserved.

  9. Nuclear moments of neutron-deficient iridium isotopes from laser spectroscopy

    CERN Document Server

    Verney, D; Cabaret, L A; Crawford, J; Duong, H T; Genevey, J; Huber, G; Ibrahim, F; Krieg, M; Lee, J K P; Lunney, M D; Obert, J; Oms, J; Pinard, J; Putaux, J C; Roussière, B; Sauvage, J; Sebastian, V

    2000-01-01

    Laser spectroscopy measurements have been performed on neutron- deficient iridium isotopes. The hyperfine structure and isotope shift of the optical Ir I transition 5d/sup 7/6s/sup 2/ /sup 4/F/sub 9/2/ to 5d/sup 7/6s6p /sup 6/F/sub 11/2/ at 351.5 nm have been studied for the /sup 182-189/Ir, /sup 186/Ir/sup m/ and /sup 191,193/Ir isotopes. The nuclear magnetic and quadrupole moments were obtained from the HFS measurements and the changes of the mean square charge radii from the IS measurements. A large mean square charge radius change between /sup 187/Ir and /sup 186/Ir and between /sup 186/Ir/sup m/ and /sup 186/Ir/sup g/ has been observed. (18 refs).

  10. First-principles study of spin-state crossovers and hyperfine interactions of ferric iron in magnesium silicate perovskite

    Science.gov (United States)

    Hsu, Han; Blaha, Peter; Cococcioni, Matteo; Wentzcovitch, Renata

    2011-03-01

    The spin-state crossover in iron-bearing MgSi O3 perovskite, the most abundant mineral in the Earth, may significantly affect the properties of Earth's lower mantle. However, details of this phenomenon have been very unclear, owing to the complicated nature of this mineral, mainly the coexistence of ferrous and ferric iron. Using the density functional theory plus Hubbard U (DFT+ U) methods, we investigated the spin states and hyperfine interactions of ferric iron in this mineral. We show that a crossover from high-spin to low-spin state occurs within the lower-mantle pressure range, and it is accompanied by a noticeable volume reduction and an increase in iron nuclear quadrupole splitting (QS). These results are consistent with recent x-ray diffraction and Mössbauer spectroscopy measurements [K. Catalli et al., Earth Planet. Sci. Lett. 289, 68 (2010)]. This work is primarily supported by the MRSEC Program of NSF under DMR-0212302 and DMR-0819885, and partially supported by EAR-0810212 and EAR-1047629. P.B. was supported by the Austrian Science Fund (P20271-N17). Calculations were performed at MSI.

  11. Pulsed field ionization electron spectroscopy and molecular structure of aluminum uracil.

    Science.gov (United States)

    Krasnokutski, Serge A; Yang, Dong-Sheng

    2007-10-25

    Al-uracil (Al-C4H4N2O2) was synthesized in a laser-vaporization supersonic molecular beam source and studied with pulsed field ionization-zero electron kinetic energy (ZEKE) photoelectron spectroscopy and density functional theory (DFT). The DFT calculations predicted several low-energy Al-uracil isomers with Al binding to the diketo, keto-enol, and dienol tautomers of uracil. The ZEKE spectroscopic measurements of Al-uracil determined the ionization energy of 43 064(5) cm-1 [or 5.340(6) eV] and a vibrational mode of 51 cm-1 for the neutral complex and several vibrational modes of 51, 303, 614, and 739 cm-1 for the ionized species. Combination of the ZEEK spectrum with the DFT and Franck-Condon factor calculations determined the preferred isomeric structure and electronic states of the Al-uracil complex. This isomer is formed by Al binding to the O4 atom of the diketo tautomer of uracil and has a planar Cs symmetry. The ground electronic states of the neutral and ionized species are 2A' ' and 1A', respectively. The 2A' ' neutral state has a slightly shorter Al-O4 distance than the 1A' ion state. However, the 1A' ion state has stronger metal-ligand binding compared to the 2A' ' state. The increased Al-O4 distance from the 2A' ' state to the 1A' state is attributed to the loss of the pi binding interaction between Al and O4 in the singlet ion state, whereas the increased metal-ligand binding strength is due to the additional charge-dipole interaction in the ion that surpasses the loss of the pi orbital interaction.

  12. Impact and radiation influence on solid hydrocarbon transformation and structuring (by IR-spectroscopy)

    Science.gov (United States)

    Kovaleva, O.

    2009-04-01

    Solid hydrocarbons (bitumens)-typical specimens of natural organic minerals-are one of the most essential objects of petroleum geology and at the same time-one of the least investigated objects of organic mineralogy. Moreover they can be treated as admissible analogs of meteorite carbonaceous materials. According to terrestrial analog of meteoritic organic matter it's possible to estimate the chemical structure of extraterrestrial matter. Further investigation of impact force and radiation influence on the bitumen chemical structure change will make it possible to connect them with extraterrestrial organic matter. This work represents the research of impact influence on the processes of transformation and structuring of asphaltite and changes in the molecular structure of solid bitumens constituting the carbonization series (asphaltite--kerite--anthraxolite), which were subjected to the impact of high radiation doses (10 and 100 Mrad) by infrared spectroscopy (IRS). In percussion experiments peak pressure varied from 10 to 63.4 GPa; temperature - from the first tens degrees to several hundreds degrees Celsius. The radiation experiment was performed in the Arzamas-16 Federal Nuclear Center in line with conditions described in [1]. Asphaltite, which sustained shock load from 17.3 to 23 GPa, didn't undergo considerable changes in its element composition. Though their IR-spectra differ from the spectrum of initial asphaltite by heightened intensity of absorption bands of aromatic groups, as well as by insignificant rise of heterogroups and condensed structures oscillation strength. At the same time the intensity of aliphatic (СН2 and СН3) groups absorption hasn't changed. Probably there've just been the carbon and hydrogen atomic rearrangement. However, shock load up to 26.7 GPa leads to asphaltite transformation into the albertite. There've been observed the intensity decrease of aliphatic groups on its IR-spectrum. Under growth of shock load up to 60 GPa bitumen

  13. Combining X-ray computed tomography and visible near-infrared spectroscopy for prediction of soil structural properties

    DEFF Research Database (Denmark)

    Katuwal, Sheela; Hermansen, Cecilie; Knadel, Maria

    2018-01-01

    squares regression (PLSR) using the vis-NIR data (vis-NIR-PLSR) and multiple linear regression (MLR) based on soil texture and OC. The statistical prediction of macroporosity was poor, with both vis-NIR-PLSR and MLR (R2 ... near-infrared (vis-NIR) spectroscopy is a rapid analytical technique used successfully to predict various soil properties. In this study, the potential of using vis-NIR spectroscopy to predict X-ray CT derived soil structural properties was investigated. In this study, 127 soil samples from six...... (19 by 20 cm). Both macroporosity and CTmatix are soil structural properties that affect the degree of preferential transport. Bulk soils from the 127 sampling locations were scanned with a vis-NIR spectrometer (400–2500 nm). Macroporosity and CTmatrix were statistically predicted with partial least...

  14. Structural analysis of lime wood biodegraded by white rot fungi through infrared and two dimensional correlation spectroscopy techniques

    Science.gov (United States)

    Popescu, Carmen-Mihaela; Gradinariu, Petronela; Popescu, Maria-Cristina

    2016-11-01

    The action of the white rot fungi Phanerochaete crisosporium on the structure of lime wood (Tilia cordata) has been studied. The degree of decay was determined by weight loss, which was of 37% after 110 days. The samples were further analyzed by infrared and two dimensional correlation spectroscopy. The recorded spectra for different intervals of decay indicate variations in the intensities and width or wavenumber shifts of the bands assigned, both, for lignin and carbohydrates. An increase in the intensities of the bands from the carbonyl region due to formation of new structures, accompanied by the reduction of the methoxyl and methyl/methylene groups in lignin was evidenced. Further, the differences between reference and decayed wood spectra were examined in detail using 2DCOS spectroscopy and the second derivative analysis and the sequential order of modifications were established.

  15. Electronic structure simulation of chromium aluminum oxynitride by discrete variational-X alpha method and X-ray photoelectron spectroscopy

    CERN Document Server

    Choi, Y; Lee, J D; Kim, E; No, K

    2002-01-01

    We use a first-principles discrete variational (DV)-X alpha method to investigate the electronic structure of chromium aluminum oxynitride. When nitrogen is substituted for oxygen in the Cr-Al-O system, the N2p level appears in the energy range between O2p and Cr3d levels. Consequently, the valence band of chromium aluminum oxynitride becomes broader and the band gap becomes smaller than that of chromium aluminum oxide, which is consistent with the photoelectron spectra for the valence band using X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). We expect that this valence band structure of chromium aluminum oxynitride will modify the transmittance slope which is a requirement for photomask application.

  16. A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations

    CERN Document Server

    Saleh, Nidal; Roisnel, Thierry; Guy, Laure; Bast, Radovan; Saue, Trond; Darquié, Benoît; Crassous, Jeanne

    2015-01-01

    With their rich electronic, vibrational, rotational and hyperfine structure, molecular systems have the potential to play a decisive role in precision tests of fundamental physics. For example, electroweak nuclear interactions should cause small energy differences between the two enantiomers of chiral molecules, a signature of parity symmetry breaking. Enantioenriched oxorhenium(VII) complexes S-(-)- and R-(+)-3 bearing a chiral 2-methyl-1-thio-propanol ligand have been prepared as potential candidates for probing molecular parity violation effects via high resolution laser spectroscopy of the Re=O stretching. Although the rhenium atom is not a stereogenic centre in itself, experimental vibrational circular dichroism (VCD) spectra revealed a surrounding chiral environment, evidenced by the Re=O bond stretching mode signal. The calculated VCD spectrum of the R enantiomer confirmed the position of the sulfur atom cis to the methyl, as observed in the solid-state X-ray crystallographic structure, and showed the ...

  17. Relation between molecular electronic structure and nuclear spin-induced circular dichroism

    DEFF Research Database (Denmark)

    Štěpánek, Petr; Coriani, Sonia; Sundholm, Dage

    2017-01-01

    The recently theoretically described nuclear spin-induced circular dichroism (NSCD) is a promising method for the optical detection of nuclear magnetization. NSCD involves both optical excitations of the molecule and hyperfine interactions and, thus, it offers a means to realize a spectroscopy...... with the spatial distribution of the excited states and couplings between them, reflecting changes in molecular structure and conformation. This constitutes a marked difference to the nuclear magnetic resonance (NMR) chemical shift, which only reflects the local molecular structure in the ground electronic state...... are discussed. The results underline NSCD spectroscopy as a plausible tool with a power for the identification of not only different molecules, but their specific structures as well....

  18. Synchrotron FTIR micro-spectroscopy for structural analysis of Lewy bodies in the brain of Parkinson’s disease patients

    Science.gov (United States)

    Araki, Katsuya; Yagi, Naoto; Ikemoto, Yuka; Yagi, Hisashi; Choong, Chi-Jing; Hayakawa, Hideki; Beck, Goichi; Sumi, Hisae; Fujimura, Harutoshi; Moriwaki, Taro; Nagai, Yoshitaka; Goto, Yuji; Mochizuki, Hideki

    2015-12-01

    Lewy bodies (LBs), which mainly consist of α-synuclein (α-syn), are neuropathological hallmarks of patients with Parkinson’s disease (PD). The fine structure of LBs is unknown, and LBs cannot be made artificially. Nevertheless, many studies have described fibrillisation using recombinant α-syn purified from E. coli. An extremely fundamental problem is whether the structure of LBs is the same as that of recombinant amyloid fibrils. Thus, we used synchrotron Fourier transform infrared micro-spectroscopy (FTIRM) to analyse the fine structure of LBs in the brain of PD patients. Our results showed a shift in the infrared spectrum that indicates abundance of a β-sheet-rich structure in LBs. Also, 2D infrared mapping of LBs revealed that the content of the β-sheet structure is higher in the halo than in the core, and the core contains a large amount of proteins and lipids.

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

    Energy Technology Data Exchange (ETDEWEB)

    Oshtrakh, M. I., E-mail: oshtrakh@gmail.com; Alenkina, I. V. [Ural Federal University, Department of Physical Techniques and Devices for Quality Control, Institute of Physics and Technology (Russian Federation); Vinogradov, A. V.; Konstantinova, T. S. [Ural State Medical University (Russian Federation); Semionkin, V. A. [Ural Federal University, Department of Physical Techniques and Devices for Quality Control, Institute of Physics and Technology (Russian Federation)

    2015-04-15

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

  20. Syntheses, crystal structures, NMR spectroscopy, and vibrational spectroscopy of Sr(PO{sub 3}F).H{sub 2}O and Sr(PO{sub 3}F)

    Energy Technology Data Exchange (ETDEWEB)

    Jantz, Stephan G.; Hoeppe, Henning A. [Lehrstuhl fuer Festkoerperchemie, Institut fuer Physik, Universitaet Augsburg (Germany); Wuellen, Leo van; Fischer, Andreas [Lehrstuhl fuer Chemische Physik und Materialwissenschaften, Institut fuer Physik, Universitaet Augsburg (Germany); Libowitzky, Eugen [Institute for Mineralogy and Crystallography, Faculty of Geosciences, Geography and Astronomy, University of Vienna (Austria); Baran, Enrique J. [Centro de Quimica Inorganica (CEQUINOR/CONICET, UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata (Argentina); Weil, Matthias [Institute for Chemical Technologies and Analytics, Division Structural Chemistry, Vienna University of Technology (Austria)

    2016-03-15

    Single crystals of Sr(PO{sub 3}F).H{sub 2}O {P2_1/c, Z = 4, a = 7.4844(2) Aa, b = 7.0793(2) Aa, c = 8.4265(2) Aa, β = 108.696(1) , V = 422.91(2) Aa"3, 2391 F_o"2, 70 parameters, R_1[F"2 > 2σ(F"2)] = 0.036; wR_2(F"2 all) = 0.049, S = 1.054} were grown from an aqueous solution by a metathesis reaction. The structure comprises [SrO{sub 8}] polyhedra and PO{sub 3}F tetrahedra that form a layered arrangement parallel to (100). The topotactic dehydration of this phase proceeds between 80 and 140 C to afford Sr(PO{sub 3}F). The monazite-type crystal structure of Sr(PO{sub 3}F) was elucidated from the X-ray powder data by simulated annealing [P2{sub 1}/c, Z = 4, a = 6.71689(9) Aa, b = 7.11774(11) Aa, c = 8.66997(13) Aa, β = 128.0063(7) , V = 326.605(8) Aa{sup 3}, R{sub p} = 0.010, R{sub wp} = 0.015, R{sub F} = 0.030]. During dehydration, the structure of Sr(PO{sub 3}F) .H{sub 2}O collapses along [100] from a layered arrangement into a framework structure, accompanied by a change of the coordination number of the Sr{sup 2+} ions from eight to nine. The magic-angle spinning (MAS) NMR and vibrational spectroscopy data of both phases are discussed. (Copyright copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Identification of crystalline structures in jet-cooled acetylene large clusters studied by two-dimensional correlation infrared spectroscopy

    Science.gov (United States)

    Matsumoto, Yoshiteru; Yoshiura, Ryuto; Honma, Kenji

    2017-07-01

    We investigated the crystalline structures of jet-cooled acetylene (C2H2) large clusters by laser spectroscopy and chemometrics. The CH stretching vibrations of the C2H2 large clusters were observed by infrared (IR) cavity ringdown spectroscopy. The IR spectra of C2H2 clusters were measured under the conditions of various concentrations of C2H2/He mixture gas for supersonic jets. Upon increasing the gas concentration from 1% to 10%, we observed a rapid intensity enhancement for a band in the IR spectra. The strong dependence of the intensity on the gas concentration indicates that the band was assigned to CH stretching vibrations of the large clusters. An analysis of the IR spectra by two-dimensional correlation spectroscopy revealed that the IR absorption due to the C2H2 large cluster is decomposed into two CH stretching vibrations. The vibrational frequencies of the two bands are almost equivalent to the IR absorption of the pure- and poly-crystalline orthorhombic structures in the aerosol particles. The characteristic temperature behavior of the IR spectra implies the existence of the other large cluster, which is discussed in terms of the phase transition of a bulk crystal.

  2. Mössbauer studies of hyperfine fields in disordered Fe

    Indian Academy of Sciences (India)

    Heusler-like alloy Fe2CrAl was prepared and studied. Structure determination was done by X-ray. The structure was found to conform to the B2 type. Magnetic hyperfine fields in this sample were studied by the Mössbauer effect. The Mössbauer spectra were recorded over a range of temperature from 40 to 296 K. The ...

  3. The structure of deprotonated tri-alanine and its a(3)(-) fragment anion by IR spectroscopy

    NARCIS (Netherlands)

    Oomens, J.; Steill, J.D.

    2010-01-01

    We present the first infrared spectra of a mass-selected deprotonated peptide anion (AlaAlaAla) and its decarboxylated fragment anion formed by collision induced dissociation. Spectra are obtained by IRMPD spectroscopy using an FTICR mass spectrometer in combination with the free electron laser

  4. The Structure of Deprotonated Tri-Alanine and Its a(3)(-) Fragment Anion by IR Spectroscopy

    NARCIS (Netherlands)

    Oomens, J.; Steill, J. D.

    2010-01-01

    We present the first infrared spectra of a mass-selected deprotonated peptide anion (AlaAlaAla) and its decarboxylated fragment anion formed by collision induced dissociation. Spectra are obtained by IRMPD spectroscopy using an FTICR mass spectrometer in combination with the free electron laser

  5. Structure and Dynamics Studies of Cytolytic Peptides in Lipid Bilayers using NMR Spectroscopy

    DEFF Research Database (Denmark)

    Hansen, Sara Krogh

    2015-01-01

    different and cytolytic peptides were investigated in this work. The peptides were SPF-5506-A4 from Trichoderma sp, Conolysin-Mt1 from Conus mustelinus, and Alamethicin from Trichoderma viride. The studies employed solution and solid-state NMR spectroscopy in combination with different biophysical methods...

  6. Characterisation of structure-dependent functional properties of lignin with infrared spectroscopy

    NARCIS (Netherlands)

    Boeriu, C.G.; Bravo, D.; Gosselink, R.J.A.; Dam, van J.E.G.

    2004-01-01

    Fourier-transformed infrared spectroscopy (FT-IR) was evaluated as an analytical technique for the estimation of the chemical composition and functional properties of lignin. A sample set containing various non-wood, hardwood and softwood lignins isolated by different processing technologies was

  7. In-source laser spectroscopy of polonium isotopes: From atomic physics to nuclear structure

    CERN Multimedia

    Rothe, S

    2014-01-01

    The Resonance Ionization Laser Ion Source RILIS [1] at the CERN-ISOLDE on-line radioactive ion beam facility is essential for ion beam production for the majority of experiments, but it is also powerful tool for laser spectroscopy of rare isotopes. A series of experiments on in-source laser spectroscopy of polonium isotopes [2, 3] revealed the nuclear ground state properties of 191;211;216;218Po. However, limitations caused by the isobaric background of surface-ionized francium isotopes hindered the study of several neutron rich polonium isotopes. The development of the Laser Ion Source and Trap (LIST) [4] and finally its integration at ISOLDE has led to a dramatic suppression of surface ions. Meanwhile, the RILIS laser spectroscopy capabilities have advanced tremendously. Widely tunable titanium:sapphire (Ti:Sa) lasers were installed to complement the established dye laser system. Along with a new data acquisition system [5], this more versatile laser setup enabled rst ever laser spectroscopy of the radioact...

  8. Structural rearrangements of membrane proteins probed by water-edited solid-state NMR spectroscopy

    NARCIS (Netherlands)

    Ader, C.; Schneider, R.; Seidel, K.; Etzkorn, M.; Becker, S.; Baldus, M.

    2009-01-01

    We show that water-edited solid-state NMR spectroscopy allows for probing global protein conformation and residue-specific solvent accessibility in a lipid bilayer environment. The transfer dynamics can be well described by a general time constant, irrespective of protein topology and lipid

  9. Avalanche dynamics of structural phase transitions in shape memory alloys by acoustic emission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ludwig, Benno

    2009-09-24

    In this work the avalanche dynamics of five shape memory samples has been analyzed by acoustic emission spectroscopy. The acoustic emission spectroscopy is particularly suitable for this analysis as it couples with high sensitivity to small structural changes caused by nucleation processes, interface movements, or variant rearrangements [91]. Owing to its high time resolution it provides a statistical approach to describe the jerky and intermittent character of the avalanche dynamics [20]. Rate-dependent cooling and heating runs have been conducted in order to study time-dependent aspects of the transition dynamics of the single crystals Ni{sub 63}Al{sub 37}, Au{sub 50.5}Cd{sub 49.5}, and Fe{sub 68.8}Pd{sup single}{sub 31.2}, and the polycrystalline sample Fe{sub 68.8}Pd{sup poly}{sub 31.2}. Moreover, a ferromagnetic Ni{sub 52}Mn{sub 23}Ga{sub 25} single crystal has been studied by temperature cycles under an applied magnetic field and additionally by magnetic-field cycles at a constant temperature in the martensitic phase. All samples analyzed in this work show power law behavior in the acoustic emission features amplitude, energy, and duration, which indicates scale-free behavior. The access to these power law spectra allows an investigation of energy barriers separating the metastable states, which give rise to avalanche transition dynamics. By performing rate-dependent experiments the importance of thermal fluctuations and the impact of martensite respectively twin stabilization processes have been examined. In the case of the Ni{sub 52}Mn{sub 23}Ga{sub 25} sample, the magnetic-field-induced variant rearrangement at slow field cycles leads to stronger signals than the rearrangement at quick cycles. This behavior can be explained by twin stabilization processes, which are accompanied by a reduction of the twin boundary mobility. For Ni{sub 63}Al{sub 37}, the combination of relevant thermal fluctuations, different involved time scales, and a high degree of

  10. Crystallographic, hyperfine and magnetic characterization of a maraging-400 alloy

    Science.gov (United States)

    Alves, T. J. B.; Nunes, G. C. S.; Sarvezuk, P. W. C.; Ivashita, F. F.; de Andrade, A. M. H.; Viegas, A.; Paesano, A.

    2017-11-01

    Maraging400-like alloys were made by arc-melting iron with the alloy elements (i.e., Ni, Co, Ti and Mo), followed by a high temperature heat-treatment for solubilization. The solubilized alloys were further heat-treated (480 °C and 580 °C, by 3 h), for aging. The samples were finely characterized by X-ray diffraction (Rietveld refinement), Mössbauer spectroscopy and magnetization techniques. The results revealed that the as-solubilized sample is martensitic and ferromagnetic. Its residual induction and coercive field increase monotonically with the maximum applied field of a magnetization minor loop and both curves presented very similar shapes. The area of the minor loops varies parabolically with this maximum applied field. The aging induced an atomic rearrangement in the martensite phase, involving change in the composition and lattice parameters, reversion of austenite and the formation of the Fe 3 Mo 2 intermetallic compound. Comparisons are presented between the results obtained by us for these alloys and those obtained for Maraging-350 steel samples.

  11. Crystallographic, hyperfine and magnetic characterization of a maraging-400 alloy

    Energy Technology Data Exchange (ETDEWEB)

    Alves, T. J. B.; Nunes, G. C. S. [Universidade Estadual de Maringá (Brazil); Sarvezuk, P. W. C. [Universidade Tecnológica Federal do Paraná (Brazil); Ivashita, F. F. [Universidade Estadual de Maringá (Brazil); Andrade, A. M. H. de [Universidade Federal do Rio Grande do Sul (Brazil); Viegas, A. [Universidade Federal de Santa Catarina (Brazil); Paesano, A., E-mail: andrea.paesano@pq.cnpq.br [Universidade Estadual de Maringá (Brazil)

    2017-11-15

    Maraging400-like alloys were made by arc-melting iron with the alloy elements (i.e., Ni, Co, Ti and Mo), followed by a high temperature heat-treatment for solubilization. The solubilized alloys were further heat-treated (480 °C and 580 °C, by 3 h), for aging. The samples were finely characterized by X-ray diffraction (Rietveld refinement), Mössbauer spectroscopy and magnetization techniques. The results revealed that the as-solubilized sample is martensitic and ferromagnetic. Its residual induction and coercive field increase monotonically with the maximum applied field of a magnetization minor loop and both curves presented very similar shapes. The area of the minor loops varies parabolically with this maximum applied field. The aging induced an atomic rearrangement in the martensite phase, involving change in the composition and lattice parameters, reversion of austenite and the formation of the Fe {sub 3} Mo {sub 2} intermetallic compound. Comparisons are presented between the results obtained by us for these alloys and those obtained for Maraging-350 steel samples.

  12. Band structure of TiO sub 2 -doped yttria-stabilized zirconia probed by soft-x-ray spectroscopy

    CERN Document Server

    Higuchi, T; Kobayashi, K; Yamaguchi, S; Fukushima, A; Shin, S

    2003-01-01

    The electronic structure of TiO sub 2 -doped yttria-stabilized zirconia (YSZ) has been studied by soft-X-ray emission spectroscopy (SXES) and X-ray absorption spectroscopy (XAS). The valence band is mainly composed of the O 2p state. The O 1s XAS spectrum exhibits the existence of the Ti 3d unoccupied state under the Zr 4d conduction band. The intensity of the Ti 3d unoccupied state increases with increasing TiO sub 2 concentration. The energy separation between the top of the valence band and the bottom of the Ti 3d unoccupied state is in accord with the energy gap, as expected from dc-polarization and total conductivity measurements. (author)

  13. Insights into the Structural Changes Occurring upon Photoconversion in the Orange Carotenoid Protein from Broadband Two-Dimensional Electronic Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    De Re, Eleonora; Schlau-Cohen, Gabriela S.; Leverenz, Ryan L.; Huxter, Vanessa M.; Oliver, Thomas A. A.; Mathies, Richard A.; Fleming, Graham R.

    2014-05-22

    Carotenoids play an essential role in photoprotection, interacting with other pigments to safely dissipate excess absorbed energy as heat. In cyanobacteria, the short time scale photoprotective mechanisms involve the photoactive orange carotenoid protein (OCP), which binds a single carbonyl carotenoid. Blue-green light induces the photoswitching of OCP from its ground state form (OCPO) to a metastable photoproduct (OCPR). OCPR can bind to the phycobilisome antenna and induce fluorescence quenching. The photoswitching is accompanied by structural and functional changes at the level of the protein and of the bound carotenoid. In this study, we use broadband two-dimensional electronic spectroscopy to look at the differences in excited state dynamics of the carotenoid in the two forms of OCP. Our results provide insight into the origin of the pronounced vibrational lineshape and oscillatory dynamics observed in linear absorption and 2D electronic spectroscopy of OCPO and the large inhomogeneous broadening in OCPR, with consequences for the chemical function of the two forms.

  14. Characterization of structural alteration in diamond turned silicon crystal by means of micro raman spectroscopy and transmission electron microscopy

    Directory of Open Access Journals (Sweden)

    Renato Goulart Jasinevicius

    2005-09-01

    Full Text Available In this work, (100 oriented monocrystalline silicon samples were single point diamond turned under conditions that led to a ductile and brittle regime. Raman spectroscopy results showed that the ductile regime diamond turning of silicon surfaces induced amorphization and, on the contrary, in the brittle mode machining condition this amorphous layer does not exist. Ductile machined surface was found to be a mixture of crystalline and amorphous phases probed by (macro-Raman spectroscopy. Transmission Electron Microscopy (TEM analyses were then carried out in order to characterize the structural alteration in the machined surface and chips. The electron diffraction pattern of the machined surface detected a crystalline phase along with the amorphous silicon confirming the former results. The mechanism of material removal is widely discussed based upon the results presented here.

  15. Structures and magnetic properties of CrSin- (n = 3-12) clusters: Photoelectron spectroscopy and density functional calculations

    Science.gov (United States)

    Kong, Xiangyu; Xu, Hong-Guang; Zheng, Weijun

    2012-08-01

    Chromium-doped silicon clusters, CrSin-(n = 3-12), were investigated with anion photoelectron spectroscopy and density functional theory calculations. The combination of experimental measurement and theoretical calculations reveals that the onset of endohedral structure in CrSin- clusters occurs at n = 10 and the magnetic properties of the CrSin- clusters are correlated to their geometric structures. The most stable isomers of CrSin- from n = 3 to 9 have exohedral structures with magnetic moments of 3-5μB while those of CrSi10-, CrSi11-, and CrSi12- have endohedral structures and magnetic moments of 1μB.

  16. Robust Two-Qubit Gates for Donors in Silicon Controlled by Hyperfine Interactions

    Directory of Open Access Journals (Sweden)

    Rachpon Kalra

    2014-06-01

    Full Text Available We present two strategies for performing two-qubit operations on the electron spins of an exchange-coupled pair of donors in silicon, using the ability to set the donor nuclear spins in arbitrary states. The effective magnetic detuning of the two electron qubits is provided by the hyperfine interaction when the two nuclei are prepared in opposite spin states. This can be exploited to switch SWAP operations on and off with modest tuning of the electron exchange interaction. Furthermore, the hyperfine detuning enables high-fidelity conditional rotation gates based on selective resonant excitation. The latter requires no dynamic tuning of the exchange interaction at all and offers a very attractive scheme to implement two-qubit logic gates under realistic experimental conditions.

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

    Science.gov (United States)

    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.

  18. AB-INITIO SIMULATION OF ELECTRONIC FEATURES OF HYPERFINE RARE EARTH OXIDE FILMS FOR SENSORY NANOSYSTEMS

    Directory of Open Access Journals (Sweden)

    A. V. Gulay

    2014-01-01

    Full Text Available Ab-Initio simulation of electronic features of sensoring nanomaterials based on rare earth oxides has been made by the example of yttrium oxide. The simulation method for thin films of nanometer scale consisted in the simulation of the material layer of the thickness equal to unit crystal cell size has been proposed within the VASP simulation package. The atomic bond breakdown in the crystal along one of the coordinate axes is simulated by the increase of a distance between the atomic layers along this axis up to values at which the value of free energy is stabilized. It has been found that the valence and conductivity bands are not revealed explicitly and the band gap is not formed in the hyperfine rare earth oxide film (at the film thickness close to 1 nm. In fact the hyperfine rare earth oxide film loses dielectric properties which were exhibited clear enough in continuum.

  19. Measurement of the excited-state transverse hyperfine coupling in NV centers via dynamic nuclear polarization

    Science.gov (United States)

    Poggiali, F.; Cappellaro, P.; Fabbri, N.

    2017-05-01

    Precise knowledge of a quantum system's Hamiltonian is a critical pre-requisite for its use in many quantum information technologies. Here, we report a method for the precise characterization of the nonsecular part of the excited-state Hamiltonian of an electronic-nuclear spin system in diamond. The method relies on the investigation of the dynamic nuclear polarization mediated by the electronic spin, which is currently exploited as a primary tool for initializing nuclear qubits and performing enhanced nuclear magnetic resonance. By measuring the temporal evolution of the population of the ground-state hyperfine levels of a nitrogen-vacancy center, we obtain the first direct estimation of the excited-state transverse hyperfine coupling between its electronic and nitrogen nuclear spin. Our method could also be applied to other electron-nuclear spin systems, such as those related to defects in silicon carbide.

  20. Hyperfine Level Interactions of Diamond Nitrogen Vacancy Ensembles Under Transverse Magnetic Fields

    Science.gov (United States)

    2015-10-06

    excited and ground state cross- ings, which have been used for nuclear spin polarization to decrease resonance line width and increase resonance ...into ac- count the zero-field splitting, nuclear and electronic zee- man shifts, stark shifts, hyperfine splitting, and nuclear quadrupole effects: Hgs...describing interactions with local nuclear spins, Pgs is the nuclear electric quadrupole parameter, and Sk is the spin projection onto the k axis with

  1. Magnetic field dependent intensity variation in the hyperfine split Rb D1 and D2 lines

    Science.gov (United States)

    Hu, Jianping; Ummal Momeen, M.

    2017-11-01

    We present the variation of intensity in Doppler-free hyperfine lines for rubidium atoms with the application of magnetic field. Different polarization configurations have been studied systematically with varying magnetic fields. There is a significant increase in the intensity variation with applied magnetic field related to different polarization configurations. These variations are explained with the theoretical calculations. The calculations are performed by adopting Nakayama's four level model with the varying magnetic field induced transition probability.

  2. Hyperfine interactions of {beta}-emitter {sup 12}N in TiO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Maruyama, Yukiko [Osaka Univ., Toyonaka (Japan). Faculty of Science; Izumikawa, Takuji; Tanigaki, Minoru [and others

    1997-03-01

    Hyperfine interactions of {beta}-emitter {sup 12}N (I{sup {pi}} = 1{sup -}, T{sub 1/2} 11ms) in TiO{sub 2} has been studied. A {beta}-NMR spectrum on the polarized {sup 12}N implanted in TiO{sub 2} shows that {sup 12}N are located at two different sites and maintain about 100% of initial polarization. These are the first phenomena observed in ionic crystals. (author)

  3. High spectral specificity of local chemical components characterization with multichannel shift-excitation Raman spectroscopy

    Science.gov (United States)

    Chen, Kun; Wu, Tao; Wei, Haoyun; Wu, Xuejian; Li, Yan

    2015-09-01

    Raman spectroscopy has emerged as a promising tool for its noninvasive and nondestructive characterization of local chemical structures. However, spectrally overlapping components prevent the specific identification of hyperfine molecular information of different substances, because of limitations in the spectral resolving power. The challenge is to find a way of preserving scattered photons and retrieving hidden/buried Raman signatures to take full advantage of its chemical specificity. Here, we demonstrate a multichannel acquisition framework based on shift-excitation and slit-modulation, followed by mathematical post-processing, which enables a significant improvement in the spectral specificity of Raman characterization. The present technique, termed shift-excitation blind super-resolution Raman spectroscopy (SEBSR), uses multiple degraded spectra to beat the dispersion-loss trade-off and facilitate high-resolution applications. It overcomes a fundamental problem that has previously plagued high-resolution Raman spectroscopy: fine spectral resolution requires large dispersion, which is accompanied by extreme optical loss. Applicability is demonstrated by the perfect recovery of fine structure of the C-Cl bending mode as well as the clear discrimination of different polymorphs of mannitol. Due to its enhanced discrimination capability, this method offers a feasible route at encouraging a broader range of applications in analytical chemistry, materials and biomedicine.

  4. Structure of the propeptide of prothrombin containing the. gamma. -carboxylation recognition site determined by two-dimensional NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Sanford, D.G.; Sudmeier, J.L.; Bachovchin, W.W.; Kanagy, C.; Furie, B.C.; Furie, B. (Tufts Univ., Boston, MA (United States))

    1991-10-15

    The propeptides of the vitamin K dependent blood clotting and regulatory proteins contain a {gamma}-carboxylation recognition site that directs precursor forms of these proteins for posttranslational {gamma}-carboxylation. Peptides corresponding to the propeptide of prothrombin were synthesized and examined by circular dichroism (CD) and nuclear magnetic resonance spectroscopy (NMR). CD spectra indicate that these peptides have little or no secondary structure in aqueous solutions but that the addition of trifluoroethanol induces or stabilizes a structure containing {alpha}-helical character. The maximum helical content occurs at 35-40% trifluoroethanol. This trifluoroethanol-stabilized structure was solved by two-dimensional NMR spectroscopy. The NMR results demonstrate that residues {minus}13 to {minus}3 form an amphipathic {alpha}-helix. NMR spectra indicate that a similar structure is present at 5C, in the absence of trifluoroethanol. Of the residues previously implicated in defining the {gamma}-carboxylation recognition site, four residues ({minus}18, {minus}17, {minus}16, and {minus}15) are adjacent to the helical region and one residue ({minus}10) is located within the helix. The potential role of the amphipathic {alpha}-helix in the {gamma}-carboxylation recognition site is discussed.

  5. Iron sulfide (troilite) inclusion extracted from Sikhote-Alin iron meteorite: Composition, structure and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Oshtrakh, M.I., E-mail: oshtrakh@gmail.com [Department of Physical Techniques and Devices for Quality Control, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002 (Russian Federation); Department of Experimental Physics, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002 (Russian Federation); Klencsár, Z. [Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok körútja 2, Budapest, 1117 (Hungary); Petrova, E.V.; Grokhovsky, V.I. [Department of Physical Techniques and Devices for Quality Control, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002 (Russian Federation); Chukin, A.V. [Department of Theoretical Physics and Applied Mathematics, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002 (Russian Federation); Shtoltz, A.K. [Department of Electrophysics, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002 (Russian Federation); Maksimova, A.A. [Department of Physical Techniques and Devices for Quality Control, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002 (Russian Federation); Felner, I. [Racah Institute of Physics, The Hebrew University, Jerusalem (Israel); Kuzmann, E.; Homonnay, Z. [Institute of Chemistry, Eötvös Loránd University, Budapest (Hungary); Semionkin, V.A. [Department of Physical Techniques and Devices for Quality Control, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002 (Russian Federation); Department of Experimental Physics, Institute of Physics and Technology, Ural Federal University, Ekaterinburg, 620002 (Russian Federation)

    2016-05-01

    Iron sulfide (troilite) inclusion extracted from Sikhote-Alin IIAB iron meteorite was examined for its composition, structure and magnetic properties by means of several complementary analytical techniques such as: powder X-ray diffractometry, scanning electron microscopy combined with energy-dispersive X-ray spectroscopy, magnetization measurements, ferromagnetic resonance spectroscopy and {sup 57}Fe Mössbauer spectroscopy with a high velocity resolution. The applied techniques consistently indicated the presence of daubréelite (FeCr{sub 2}S{sub 4}) as a minority phase beside troilite proper (FeS). As revealed by {sup 57}Fe Mössbauer spectroscopy, the Fe atoms in troilite were in different microenvironments associated with either the ideal FeS structure or that of a slightly iron deficient Fe{sub 1–x}S. Phase transitions of troilite were detected above room temperature by ferromagnetic resonance spectroscopy. A novel analysis of 295 and 90 K {sup 57}Fe Mössbauer spectra was carried out and the hyperfine parameters associated with the ideal structure of troilite were determined by considering the orientation of the hyperfine magnetic field in the eigensystem of the electric field gradient at the {sup 57}Fe nucleus. - Highlights: • The presence of daubréelite in iron sulfide inclusion in Sikhote-Alin iron meteorite. • The presence of the ideal FeS and iron deficient Fe{sub 1–x}S in iron sulfide inclusion. • New way of the iron sulfide Mössbauer spectrum approximation.

  6. Investigation of ferromagnetic spinel semiconductors by hyperfine interactions of implanted nuclear probes

    CERN Document Server

    Samokhvalov, V; Dietrich, M; Schneider, F; Tiginyanu, I M; Tsurkan, V; Unterricker, S

    2003-01-01

    The semiconducting ferromagnetic spinel compounds CdCr//2Se //4, CdCr //2S//4, HgCr//2Se//4 and CuCr//2Se//4 (metallic) were investigated by the perturbed angular correlations (PAC) method with the radioactive probes **1**1**1In, **1**1**1**mCd, **1**1**1Ag, **1**1**7Cd, **1**9**9**mHg and **7**7Br. The probes were implanted at the ISOLDE on-line separator (CERN-Geneva) into single crystals. From the time dependence of the PAC spectra and the measured hyperfine interaction parameters: electric field gradient and magnetic hyperfine field, the probe positions and the thermal behavior of the probes could be determined. Cd, Ag and Hg are substituted at the A-site, In at the A- and B-site in the semiconducting compounds and Br at the anion position. Electric and magnetic hyperfine fields were used as test quantities for theoretical charge and spin density distributions of LAPW calculations (WIEN97).

  7. FT-Raman spectroscopy of the Candelaria and Pyxine lichen species: A new molecular structural study

    Science.gov (United States)

    Fernandes, Rafaella F.; Ferreira, Gilson R.; Spielmann, Adriano A.; Edwards, Howell G. M.; de Oliveira, Luiz Fernando C.

    2015-12-01

    In this work the chemistry of the lichens Candelaria fibrosa and Pyxine coccifera have been investigated for the first time using FT-Raman spectroscopy with the help of quantum mechanical DFT calculations to support spectral band assignments. The non-destructive spectral vibrational analysis provided evidence for the presence of pulvinic acid derivatives and conjugated polyenes, which probably belong to a carotenoid with characteristic signatures at ca. 1003, 1158 and 1525 cm-1 assigned respectively to δ(C-CH3), ν(C-C) and ν(Cdbnd C) modes. The identification of features arising from chiodectonic acid in the Pyxine species and calycin and pulvinic dilactone pigments in C. fibrosa were assisted by the quantum mechanical DFT calculations. Raman spectroscopy can provide important spectroscopic data for the identification of the biomarker spectral signatures nondestructively for these lichen pigments without the need for chemical extraction processes.

  8. Fourier transform mid infrared spectroscopy applications for monitoring the structural plasticity of plant cell walls.

    Science.gov (United States)

    Largo-Gosens, Asier; Hernández-Altamirano, Mabel; García-Calvo, Laura; Alonso-Simón, Ana; Alvarez, Jesús; Acebes, José L

    2014-01-01

    Fourier transform mid-infrared (FT-MIR) spectroscopy has been extensively used as a potent, fast and non-destructive procedure for analyzing cell wall architectures, with the capacity to provide abundant information about their polymers, functional groups, and in muro entanglement. In conjunction with multivariate analyses, this method has proved to be a valuable tool for tracking alterations in cell walls. The present review examines recent progress in the use of FT-MIR spectroscopy to monitor cell wall changes occurring in muro as a result of various factors, such as growth and development processes, genetic modifications, exposition or habituation to cellulose biosynthesis inhibitors and responses to other abiotic or biotic stresses, as well as its biotechnological applications.

  9. Comparative study of the iron cores in human liver ferritin, its pharmaceutical models and ferritin in chicken liver and spleen tissues using Moessbauer spectroscopy with a high velocity resolution

    Energy Technology Data Exchange (ETDEWEB)

    Alenkina, I.V.; Semionkin, V.A. [Faculty of Physical Techniques and Devices for Quality Control, Ural Federal University, Ekaterinburg (Russian Federation); Faculty of Experimental Physics, Ural Federal University, Ekaterinburg (Russian Federation); Oshtrakh, M.I. [Faculty of Physical Techniques and Devices for Quality Control, Ural Federal University, Ekaterinburg (Russian Federation); Klepova, Yu.V.; Sadovnikov, N.V. [Faculty of Physiology and Biotechnology, Ural State Agricultural Academy, Ekaterinburg, (Russian Federation); Dubiel, S.M. [Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, Krakow (Poland)

    2011-07-01

    Full text: Application of the Moessbauer spectroscopy with a high velocity resolution (4096 channels) for a study of iron-containing biological species is of great interest. Improving the velocity resolution allows to reveal small variations in the electronic structure of iron, and to obtain hyperfine parameters with smaller instrumental (systematic) errors in comparison with measurements performed in 512 channels or less. It also allows a more reliable fitting of complex Moessbauer spectra. In the present study the Moessbauer spectroscopy with the high velocity resolution was used for a comparative analysis of ferritin and its pharmaceutically important models as well as iron storage proteins in a chicken liver and a spleen. The ferritin, an iron storage protein, consists of a nanosized polynuclear iron core formed by a ferrihydrite surrounded by a protein shell. Iron-polysaccharide complexes contain {beta}-FeOOH iron cores coated with various polysaccharides. The Moessbauer spectra of the ferritin and commercial products Imferon, MaltoferR and Ferrum Lek as well as those of the chicken liver and spleen tissues were measured with the high velocity resolution at 295 and 90 K. They were fitted using two models: (1) with a homogeneous iron core (an approximation using one quadrupole doublet), and (2) with a heterogeneous iron core (an approximation using several quadrupole doublets). The model (1) can be used as the first approximation fit to visualize small variations in the hyperfine parameters. Using this model, differences in the Moessbauer hyperfine parameters were obtained in both 295 and 90 K Moessbauer spectra. However, this model was considered as a rough approximation because the measured Moessbauer spectra had non-Lorentzian line shapes. Therefore, the spectra of the ferritin, Imferon, MaltoferR and Ferrum Lek as well as those of the liver and spleen tissues were fitted again using the model (2) in which a different number of the quadrupole doublets was

  10. Shell structure and level migrations in zinc studied using collinear laser spectroscopy

    CERN Multimedia

    Tungate, G; De rydt, M A E; Flanagan, K; Rajabali, M M; Hammen, M; Blaum, K; Froemmgen, N E; Kowalska, M; Campbell, P; Neugart, R; Kreim, K D; Stroke, H H; Krieger, A R; Procter, T J

    We propose to perform collinear laser spectroscopy of zinc isotopes to measure the nuclear spin, magnetic dipole moment, electric quadrupole moment and mean-square charge radius. The yield database indicates that measurements of the isotopes $^{60-81}$Zn will be feasible. These measurements will cross the N = 50 shell closure and provide nuclear moments in a region where an inversion of ground-state spin has been identified in neighbouring chains.

  11. Angle-Resolved Photoemission Spectroscopy on Electronic Structure and Electron-Phonon Coupling in Cuprate Superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, X.J.

    2010-04-30

    In addition to the record high superconducting transition temperature (T{sub c}), high temperature cuprate superconductors are characterized by their unusual superconducting properties below T{sub c}, and anomalous normal state properties above T{sub c}. In the superconducting state, although it has long been realized that superconductivity still involves Cooper pairs, as in the traditional BCS theory, the experimentally determined d-wave pairing is different from the usual s-wave pairing found in conventional superconductors. The identification of the pairing mechanism in cuprate superconductors remains an outstanding issue. The normal state properties, particularly in the underdoped region, have been found to be at odd with conventional metals which is usually described by Fermi liquid theory; instead, the normal state at optimal doping fits better with the marginal Fermi liquid phenomenology. Most notable is the observation of the pseudogap state in the underdoped region above T{sub c}. As in other strongly correlated electrons systems, these unusual properties stem from the interplay between electronic, magnetic, lattice and orbital degrees of freedom. Understanding the microscopic process involved in these materials and the interaction of electrons with other entities is essential to understand the mechanism of high temperature superconductivity. Since the discovery of high-T{sub c} superconductivity in cuprates, angle-resolved photoemission spectroscopy (ARPES) has provided key experimental insights in revealing the electronic structure of high temperature superconductors. These include, among others, the earliest identification of dispersion and a large Fermi surface, an anisotropic superconducting gap suggestive of a d-wave order parameter, and an observation of the pseudogap in underdoped samples. In the mean time, this technique itself has experienced a dramatic improvement in its energy and momentum resolutions, leading to a series of new discoveries not

  12. Anisotropy of chemical bonds in collagen molecules studied by X-ray absorption near-edge structure (XANES) spectroscopy.

    Science.gov (United States)

    Lam, Raymond S K; Metzler, Rebecca A; Gilbert, Pupa U P A; Beniash, Elia

    2012-03-16

    Collagen type I fibrils are the major building blocks of connective tissues. Collagen fibrils are anisotropic supramolecular structures, and their orientation can be revealed by polarized light microscopy and vibrational microspectroscopy. We hypothesized that the anisotropy of chemical bonds in the collagen molecules, and hence their orientation, might also be detected by X-ray photoemission electron spectromicroscopy (X-PEEM) and X-ray absorption near-edge structure (XANES) spectroscopy, which use linearly polarized synchrotron light. To test this hypothesis, we analyzed sections of rat-tail tendon, composed of parallel arrays of collagen fibrils. The results clearly indicate that XANES-PEEM is sensitive to collagen fibril orientation and, more specifically, to the orientations of carbonyl and amide bonds in collagen molecules. These data suggest that XANES-PEEM is a promising technique for characterizing the chemical composition and structural organization at the nanoscale of collagen-based connective tissues, including tendons, cartilage, and bone.

  13. XPS studies of structure-induced radiation effects at the Si/SiO2 interface. [X ray Photoelectron Spectroscopy

    Science.gov (United States)

    Grunthaner, F. J.; Lewis, B. F.; Zamini, N.; Maserjian, J.; Madhukar, A.

    1980-01-01

    The interfacial structures of radiation hard and soft oxides grown by dry and wet processes on silicon substrates have been examined by high-resolution X-ray photoelectron spectroscopy. It is found that the primary difference in the local atomic structure at the Si/SiO2 interface is the significantly higher concentration of strained 120 deg SiO2 bonds and SiO interfacial species in soft samples. Results of in situ radiation damage experiments using low energy electrons (0-20 eV) are reported which correlate with the presence of a strained layer of SiO2 (20 A) at the interface. The results are interpreted in terms of a structural model for hole and electron trap generation by ionizing radiation.

  14. Moessbauer spectroscopy under a magnetic field to explore the low-temperature spin structure of the layered ferrimagnetic material-{l_brace}N(n-C{sub 4}H{sub 9}){sub 4}[Fe{sup II}Fe{sup III}(C{sub 2}O{sub 4}){sub 3}]{r_brace}{sub {infinity}}

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacharjee, A; Reiman, S; Ksenofontov, V; Guetlich, P [Institut fuer Anorganische Chemie und Analytische Chemie, Johannes Gutenberg-Universitaet, D-55099 Mainz (Germany)

    2003-07-30

    {sup 57}Fe Moessbauer spectroscopy of the metal-assembled layered ferrimagnetic material {l_brace}N(n-C{sub 4}H{sub 9}){sub 4}[Fe{sup II}Fe{sup III}(C{sub 2}O{sub 4}){sub 3}]{r_brace}{sub {infinity}} was performed under a high external magnetic field at 4.2 K. This study successfully detected different types of Fe{sup II} and Fe{sup III} high spin sites in the lattices. The hyperfine field values estimated for all the Fe{sup III} high spin sites are close to the expected values, whereas those for Fe{sup II} high spin sites are substantially different to those expected usually. A large fraction of magnetically disordered Fe{sup III} high spin sites were found. It is understood that the layered structure of the compound may have two kinds of sub-lattices - (Fe{sub A}{sup II}-Fe{sub A}{sup III}-{center_dot}{center_dot}{center_dot}) and (Fe{sub B}{sup II}-Fe{sub B}{sup III}-{center_dot}{center_dot}{center_dot}) - along with randomly placed magnetically disordered Fe{sub C}{sup III} sites, where the Fe{sub A}{sup III} and Fe{sub B}{sup III} are antiferromagnetically aligned. The existence of the magnetically and/or structurally non-equivalent spin sites in the same lattice has been held responsible for the coexistence of different ferrimagnetic interactions leading to the spin glass state, as observed through earlier magnetic and calorimetric measurements.

  15. FT-IR and Raman spectroscopies determine structural changes of tilapia fish protein isolate and surimi under different comminution conditions.

    Science.gov (United States)

    Kobayashi, Yuka; Mayer, Steven G; Park, Jae W

    2017-07-01

    Tilapia proteins refined by pH shift and water washing were chopped under various comminution conditions and their structural changes were investigated using Fourier transform infrared (FT-IR) and Raman spectroscopies. Both techniques revealed the degree of unfolding in protein structure increased when fish protein isolate (FPI) and surimi were chopped at 25°C for 18min compared to samples chopped at 5°C for 6min. Results indicated both hydrophobic interactions and disulfide bonds were significantly enhanced during gelation. FPI and surimi gels prepared at 25°C for 18min exhibited higher β-sheet contents and more chemical bonds such as hydrophobic interactions and disulfide bonds than those at 5°C for 6min. Results suggested that controlling comminution is important to improve gel qualities in FPI and surimi from tropical fish like tilapia. Moreover, FT-IR and Raman spectroscopies are useful complementary tools for elucidating the change in the structure of protein during comminution and gelation. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. Magnetic structures of vanadium iodide (VI2): long- and short-range order and Moessbauer spectroscopy.

    NARCIS (Netherlands)

    Kuindersma, S. R.; Sanchez, J. P.; Haas, C.

    1980-01-01

    Neutron diffraction data of VI2 show a magnetic phase transition at 14 K from a 120° magnetic structure to a collinear structure. The collinear structure is compatible with low-temp. Moessbauer spectra. The 120° structure is not a magnetic phase with long-range order but rather a paramagnetic phase

  17. Modification of the mesoscopic structure in neutron irradiated EPDM viewed through positron annihilation spectroscopy and dynamic mechanical analysis

    Energy Technology Data Exchange (ETDEWEB)

    Lambri, O.A., E-mail: olambri@fceia.unr.edu.a [Instituto de Fisica Rosario - CONICET, Avda. 27 de Febrero 210 bis, 2000 Rosario (Argentina); Facultad de Ciencias Exactas, Ingenieria y Agrimensura, Universidad Nacional de Rosario, Laboratorio de Materiales, Escuela de Ingenieria Electrica, Avda. Pellegrini 250, 2000 Rosario (Argentina); Plazaola, F.; Axpe, E. [Elektrizitatea eta Elektronika Saila, Zientzia eta Teknologia Fakultatea, Euskal Herriko Unibertsitatea, P.K. 644, 48080 Bilbao (Spain); Mocellini, R.R.; Zelada-Lambri, G.I. [Facultad de Ciencias Exactas, Ingenieria y Agrimensura, Universidad Nacional de Rosario, Laboratorio de Materiales, Escuela de Ingenieria Electrica, Avda. Pellegrini 250, 2000 Rosario (Argentina); Garcia, J.A. [Departamento de Fisica Aplicada II, Facultad de Ciencias y Tecnologia, Universidad del Pais Vasco, Apdo. 644, 48080 Bilbao, Pais Vasco (Spain); Matteo, C.L.; Sorichetti, P.A. [Departamento de Fisica, Facultad de Ingenieria, Universidad de Buenos Aires, Avda. Paseo Colon 850, 1063 Buenos Aires (Argentina)

    2011-02-01

    This article focuses on the study of the mesoscopic structure in neutron irradiated EPDM both from experimental and theoretical points of view. In this work we reveal completely the modification of the mesostructure of the EPDM due to neutron irradiation, resolving volume fraction, size and distribution of the crystalline zones as a function of the irradiation dose. Positron annihilation spectroscopy and dynamic mechanical analysis techniques are applied and the results are discussed by means of new theoretical results for describing the interaction process between the crystals and amorphous zones in EPDM.

  18. Spectroscopy and crystal structures of natural stereoisomers of neoclerodane diterpenoids from Teucrium yemense of Saudi medicinal plant

    Science.gov (United States)

    Nur-e-Alam, Mohammad; Kanthasamy, Gopikkaa; Yousaf, Muhammad; Alqahtani, Ali S.; Ghabbour, Hazem A.; Al-Rehaily, Adnan J.

    2017-11-01

    3-O-deacetylteugracilin (1) and teugracilin B (2), two natural stereoisomers, are isolated from Teucrium yemense (Defl). These two compounds are almost identical to each other, differing only at the C6 stereocenter. We now crystallise these two compounds and for the first time, determine the crystal structure through single crystal X-ray diffraction, and the stereochemistry for all positions using spectroscopic data. These techniques enable us to establish the difference between the two compounds. Careful interpretation of the results indicates that HRMS and 1 and 2D NMR spectroscopy, are in agreement with single crystal X-ray diffraction data.

  19. Soft X-ray spectroscopy of single sized CdS nanocrystals: size confinement and electronic structure

    Science.gov (United States)

    Lüning, J.; Rockenberger, J.; Eisebitt, S.; Rubensson, J.-E.; Karl, A.; Kornowski, A.; Weller, H.; Eberhardt, W.

    1999-08-01

    Soft X-ray spectroscopy of CdS nanocrystals within their crystalline superlattice allows to relate unambiguously, changes of the electronic structure with the particle size and shape which is known from single crystal X-ray diffraction. We find that the valence and conduction band edge shift contribute to the same extent to the total band gap opening of about 2 eV with respect to CdS bulk as the particle size decreases to 10 Å. Taking a finite height of the potential walls into account, we can reproduce these results within an effective mass approximation model.

  20. Study of deep level characteristics in the neutrons irradiated Si structures by combining pulsed and steady-state spectroscopy techniques

    Science.gov (United States)

    Gaubas, E.; Kalendra, V.; Ceponis, T.; Uleckas, A.; Tekorius, A.; Vaitkus, J.; Velicka, A.

    2012-11-01

    The standard methods, such as capacitance deep level transient spectroscopy (C-DLTS) and thermally stimulated current (TSC) techniques are unsuitable for the analysis of heavily irradiated devices. In this work, therefore, several steady-state and pulsed techniques have been combined to comprehensively evaluate parameters of radiation defects and functional characteristics of the irradiated Si pin detectors. In order to understand defects created by radiation and evaluate their evolution with fluence, C-DLTS and TSC techniques have been employed to make a baseline identification of the radiation induced traps after irradiation with a rather small neutron fluence of 1012 cm-2. The steady-state photo-ionization spectroscopy (PIS) technique has been involved to correlate thermal- and photo- activation energies for definite radiation defects. A contactless technique for simultaneous measurements of the carrier lifetime and the parameters of deep levels based on microwave probed pulsed photo-conductivity (MW-PC) spectroscopy has been applied to correlate carrier capture cross-sections and densities of the identified different radiation defects. A technique for spectroscopy of deep levels in junction structures (BELIV) based on measurements of barrier capacitance charging current transient changes due to additional spectrally resolved pulsed illumination has been applied to evaluate the functional characteristics of the irradiated diodes. Pulsed spectroscopic measurements were implemented by combining the analysis of generation current and of barrier capacitance charging transients modified by a single fs pulse of illumination generated by an optical parametric oscillator of varied wavelength in the range from 0.5 to 10 μm. Several deep levels with activation energy in the range of 0.18-0.8 eV have been resolved from spectral analysis in the samples of Si grown by magnetic field applied Czochralski (MCz) technology.

  1. Resonant ionization by laser beams: application to ions sources and to study the nuclear structure of radioactive tellurium isotopes; Ionisation resonante par faisceaux laser: application aux sources d'ions et a l'etude de la structure des noyaux radioactifs de tellure

    Energy Technology Data Exchange (ETDEWEB)

    Sifi, R

    2007-07-15

    The radioactive ion beams that are produced through current isotope separators are well separated according to the A mass but not according to the Z parameter. The resonant ionization through laser beams applied to ion sources allows the production of radioactive ion beam in a very selective and efficient way by eliminating the isobaric contamination. The first chapter is dedicated to the resonant ionization by laser beams, we describe the principle, the experimental setting, the lasers used, the ionization schemes and the domain of application. The second chapter deals with the application of resonant ionization to laser ion sources for the production of radioactive ion beams. We present experimental tests performed for getting copper ion beams. Resonant ionization through laser is also used in the spectroscopy experiments performed at the Isolde (isotope separation on-line device) installation in CERN where more than 20 elements are ionized very efficiently. The technique is based on a frequency scanning around the excitation transition of the atoms in order to probe the hyperfine structure. Laser spectroscopy allows the determination of the hyperfine structure as well as the isotopic shift of atoms. In the third chapter the method is applied to the spectroscopy of tellurium atoms. First, we define the 2 parameters on which the extraction is based: charge radius and nuclear moments, then we present several theoretical models that we have used to assess our experimental results. (A.C.)

  2. Spectroscopy of odd Z trans-fermium nuclei: the nuclear structure of Md{sup 251}; Spectroscopie des transfermiums impairs en proton: la structure du noyau de {sup 251}Md

    Energy Technology Data Exchange (ETDEWEB)

    Chatillon, A

    2005-10-01

    The objective of this thesis was to determine the structure of trans-fermium nuclei (Z 100) with odd proton number, which remained largely unexplored. These nuclei were produced in fusion-evaporation reactions with small cross sections below 1 {mu}b. The experimental methods of Recoil-Tagging and Recoil-Decay-Tagging were used for their identification. In order to identify the active orbitals in this mass region, {sup 255}Lr, {sup 251}M1d and {sup 247}Es nuclei have been studied by decay spectroscopy at the University of Jyvaskyla and at GANIL with the LISE spectrometer and the {alpha}-electron detector BEST coupled to four CLover detectors from the EXOGAM array. New states have been observed in each of the isotopes, and their configuration has been proposed. The collective properties were also studied in two experiments using prompt {gamma} and electron spectroscopy, combining the JUROGAM and SACRED arrays, respectively, with the recoil separator RITU and the GREAT spectrometer at its focal plane. A rotational band has been observed for the first time in a proton-odd trans-fermium nucleus. The interpretation of this collective structure is based on the theoretical HFB calculations. (author)

  3. Fast ion atomic spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Berry, H.G.; Young, L.; Goodman, L.S.; Somerville, L.P.; Hardis, J.; Neek, D.

    1984-01-01

    We have set up two collinear fast beam/laser excitation systems, one at the Argonne Dynamitron Accelerator (0.5 to 5.0 MeV beam energy) and another at a small electrostatic accelerator (20 to 130 keV). Our objective is to study fine structure, hyperfine structure and QED effects in ions of a few electrons. Initial projects underway include studies of multi-excited transitions in Li/sup -/ and Li/sup 0/, and transitions to high Rydberg states in H/sup 0/ and He/sup 0/. We have simultaneously excited a sodium jet with a laser at the resonance wavelength (D/sub 1/ or D/sub 2/ lines) and a 1-MeV He/sup +/ beam to produce excitation to autoionizing Na and Na/sup +/ states. The Auger electron spectra are compared to spectra obtained without laser excitation, and indicate strong variations in final state populations. 17 references.

  4. Fluorescence spectroscopy

    DEFF Research Database (Denmark)

    Bagatolli, Luis

    2016-01-01

    Fluorescence spectroscopy is a powerful experimental tool used by scientists from many disciplines. During the last decades there have been important developments on distinct fluorescence methods, particularly those related to the study of biological phenomena. This chapter discusses...... the foundations of the fluorescence phenomenon, introduces some general methodologies and provides selected examples on applications focused to disentangle structural and dynamical aspects of biological processes....

  5. Infrared and fluorescence spectroscopy for monitoring protein structure and interaction changes during cheese ripening

    OpenAIRE

    Mazerolles, Gérard; Devaux, Marie-Françoise; Duboz, Gabriel; Duployer, Marie-Hélène; Riou, Nadine; Dufour, Éric

    2001-01-01

    International audience; Sixteen experimental semi-hard cheeses, varying in moisture (42.1 to 49.8% ), protein (20.2 to 25.9% ) and fat (23.7 to 31.1% ) content, were manufactured and ripened under controlled conditions. Fluorescence (tryptophan) and mid-infrared (Amide I and II regions) spectra were collected at 1, 21, 51 and 81 days of ripening in order to test the ability of spectroscopy to highlight the molecular changes that occur during this process. The mid-infrared and fluorescence spe...

  6. A structural study of fentanyl by DFT calculations, NMR and IR spectroscopy

    Science.gov (United States)

    Asadi, Zahra; Esrafili, Mehdi D.; Vessally, Esmail; Asnaashariisfahani, Manzarbanou; Yahyaei, Saeideh; Khani, Ali

    2017-01-01

    N-(1-(2-phenethyl)-4-piperidinyl-N-phenyl-propanamide (fentanyl) is synthesized and characterized by FT-IR, 1H NMR, 13C NMR, mass spectroscopy and elemental analyses. The geometry optimization is performed using the B3LYP and M06 density functionals with 6-311 + G(d) and 6-311++G(d,p) basis sets. The complete assignments are performed on the basis of the potential energy distribution (PED) of the all vibrational modes. Almost a nice correlation is found between the calculated 13C chemical shifts and experimental data. The frontier molecular orbitals and molecular electrostatic potential of fentanyl are also obtained.

  7. Sodiated Sugar Structures: Cryogenic Ion Vibrational Spectroscopy of Na^+(GLUCOSE) Adducts

    Science.gov (United States)

    Voss, Jonathan; Kregel, Steven J.; Fischer, Kaitlyn C.; Garand, Etienne

    2017-06-01

    The recent discovery that ionic liquids help facilitate the dissolution of cellulose has renewed interest in understanding how ionic species interact with carbohydrates. Here we present infrared spectra in the 2800 - 3800 \\wn range of gas-phase mass-selected Na^+(Glucose) adducts. These adducts are further probed with IR-dip spectroscopy to yield conformer specific spectra of at least seven unique species. The relative abundances of conformers show that gas-phase interconversion barriers are sufficiently high to preserve the solution-phase populations. Additionally, our results demonstrate that mM concentrations of NaCl do not strongly perturb the anomeric ratio of glucose in solution.

  8. Observation of ballistic transport in double-barrier resonant-tunneling structures by electroluminescence spectroscopy

    Science.gov (United States)

    Teissier, R.; Cockburn, J. W.; Buckle, P. D.; Skolnick, M. S.; Finley, J. J.; Grey, R.; Hill, G.; Pate, M. A.

    1994-08-01

    We report a direct observation by electroluminescence (EL) spectroscopy of ballistic-electron transport in double-barrier resonant-tunneling GaAs/AlxGa1-xAs p-i-n diodes. The samples studied contain two confined electron states (e1 and e2) and consequently two resonances in the current versus bias characteristic. When biased for electron tunneling through e2, an analysis of EL intensities permits a quantitative determination of the ratio (1:16 and 1:203 for the two samples studied) of the ballistic current flowing directly through e2 to the current flowing sequentially through e1.

  9. Investigations into the Structure and Dynamics of Chalcogenide Glasses using High-Resolution Nuclear Magnetic Resonance Spectroscopy

    Science.gov (United States)

    Kaseman, Derrick Charles

    Chalcogenide glasses constitute an important class of materials that are sulfides, selenides or tellurides of group IV and/or V elements, namely Ge, As, P and Si with minor concentrations of other elements such as Ga, Sb, In. Because of their infrared transparency that can be tuned by changing chemistry and can be actively altered by exposure to band gap irradiation, chalcogenide glasses find use in passive and active optical devices for applications in the areas of photonics, remote sensing and memory technology. Therefore, it is important to establish predictive models of structure-property relationships for these materials for optimization of their physical properties for various applications. Structural elucidation of chalcogenide glasses is experimentally challenging and in order to make predictive structural models, structural units at both short and intermediate -range length scales must be identified and quantified. Nuclear Magnetic Resonance (NMR) spectroscopy is an element-specific structural probe that is uniquely suited for this task, but resolution and sensitivity issues have severely limited the applications of such techniques in the past. The recent development of multi-dimensional solid-state NMR techniques, such as Phase Adjusted Spinning Sidebands (PASS) and Magic Angle Turning (MAT) can potentially alleviate such issues. In this study novel two-dimensional, high-resolution 77Se and 125Te MATPASS NMR spectroscopic techniques are utilized to elucidate quantitatively the compositional evolution of the short- and intermediate- range atomic structure in three binary chalcogenide glass-forming systems, namely: GexSe100-x, AsxSe100-x , and AsxTe100-x. The spectroscopic results provide unambiguous site speciation and quantification for short- and intermediate-range structural motifs present in these glasses. In turn, for all systems, robust structural models and the corresponding structure-property relationships are successfully established as a function

  10. Raman and IR-ATR spectroscopy studies of heteroepitaxial structures with a GaN:C top layer

    Science.gov (United States)

    Cerqueira, M. F.; Vieira, L. G.; Alves, A.; Correia, R.; Huber, M.; Andreev, A.; Bonanni, A.; Vasilevskiy, M. I.

    2017-09-01

    This work, motivated by the technologically important task of determination of carbon dopant location in the GaN crystal lattice, employed Raman spectroscopy, with both resonant and non-resonant excitation, and infrared (IR) spectroscopy, in the attenuated total reflection (ATR) configuration, to study lattice vibration modes in a set of carbon-doped GaN (GaN:C) epilayers grown by metalorganic vapour phase epitaxy. We analyse Raman and IR-ATR spectra from the point of view of possible effects of the carbon doping, namely: (i) local vibration mode of C atoms in the nitrogen sublattice (whose frequency we theoretically estimate as 768 cm-1 using an isotope defect model), and (ii) shift in the positions of longitudinal modes owing to the phonon-plasmon coupling. We find only indirect hints of the doping effect on the resonant Raman spectra. However, we show theoretically and confirm experimentally that the IR-ATR spectroscopy can be a much more sensitive tool for this purpose, at least for the considered structures. A weak perturbation of the dielectric function of GaN:C, caused by the substitutional carbon impurity, is shown to produce a measurable dip in the ATR reflectivity spectra at  ≈770 cm-1 for both p- and s-polarizations. Moreover, it influences a specific (guided-wave type) mode observed at  ≈737 cm-1, originating from the GaN layer, which appears in the narrow frequency window where the real parts of the two components of the dielectric tensor of the hexagonal crystal have opposite signs. This interpretation is supported by our modelling of the whole multilayer structure, using a transfer matrix formalism.

  11. Investigating Molecular Structures of Bio-Fuel and Bio-Oil Seeds as Predictors To Estimate Protein Bioavailability for Ruminants by Advanced Nondestructive Vibrational Molecular Spectroscopy.

    Science.gov (United States)

    Ban, Yajing; L Prates, Luciana; Yu, Peiqiang

    2017-10-18

    This study was conducted to (1) determine protein and carbohydrate molecular structure profiles and (2) quantify the relationship between structural features and protein bioavailability of newly developed carinata and canola seeds for dairy cows by using Fourier transform infrared molecular spectroscopy. Results showed similarity in protein structural makeup within the entire protein structural region between carinata and canola seeds. The highest area ratios related to structural CHO, total CHO, and cellulosic compounds were obtained for carinata seeds. Carinata and canola seeds showed similar carbohydrate and protein molecular structures by multivariate analyses. Carbohydrate molecular structure profiles were highly correlated to protein rumen degradation and intestinal digestion characteristics. In conclusion, the molecular spectroscopy can detect inherent structural characteristics in carinata and canola seeds in which carbohydrate-relative structural features are related to protein metabolism and utilization. Protein and carbohydrate spectral profiles could be used as predictors of rumen protein bioavailability in cows.

  12. Approaches to structure and dynamics of biological systems by electron-paramagnetic-resonance spectroscopy

    NARCIS (Netherlands)

    Scarpelli, Francesco

    2009-01-01

    Proteins and enzymes play a key role in all biological systems. Understanding the mechanism of biological functions and reactions in which proteins and enzymes are involved requires a detailed characterization of protein structure and dynamics. Structure refers to geometrical structure, as a result

  13. Traditional biomolecular structure determination by NMR spectroscopy allows for major errors

    NARCIS (Netherlands)

    Nabuurs, S.B.; Spronk, C.A.E.M.; Vuister, G.W.; Vriend, G.

    2006-01-01

    One of the major goals of structural genomics projects is to determine the three-dimensional structure of representative members of as many different fold families as possible. Comparative modeling is expected to fill the remaining gaps by providing structural models of homologs of the

  14. Final Technical Report Structural Dynamics in Complex Liquids Studied with Multidimensional Vibrational Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tokmakoff, Andrei [Univ. of Chicago, IL (United States); Fiechtner, Gregory J. [Univ. of Chicago, IL (United States)

    2015-12-10

    This grant supported work in the Tokmakoff lab at the University of Chicago aimed at understanding the fundamental properties of water at a molecular level, and how water participates in proton transport in aqueous media. The physical properties of water and aqueous solutions are inextricably linked with efforts to develop new sustainable energy sources. Energy conversion, storage, and transduction processes, particularly those that occur in biology and soft matter, make use of water for the purpose of storing and moving charge. Water’s unique physical and chemical properties depend on the ability of water molecules to participate in up to four hydrogen bonds, and the rapid fluctuations and ultrafast energy dissipation of its hydrogenbonded networks. Our work during the grant period led to advances in four areas: (1) the generation of short pulses of broadband infrared light (BBIR) for use in time-resolved twodimensional spectroscopy (2D IR), (2) the investigation of the spectroscopy and transport of excess protons in water, (3) the study of aqueous hydroxide to describe the interaction of the ion and water and the dynamics of proton transfer, and (4) the coupled motion of water and its hydrogen-bonding solutes.

  15. Real-time imaging, spectroscopy, and structural investigation of cathodic plasma electrolytic oxidation of molybdenum

    Science.gov (United States)

    Stojadinović, Stevan; Tadić, Nenad; Šišović, Nikola M.; Vasilić, Rastko

    2015-06-01

    In this paper, the results of the investigation of cathodic plasma electrolytic oxidation (CPEO) of molybdenum at 160 V in a mixed solution of borax, water, and ethylene glycol are presented. Real-time imaging and optical emission spectroscopy were used for the characterization of the CPEO. During the process, vapor envelope is formed around the cathode and strong electric field within the envelope caused the generation of plasma discharges. The spectral line shape analysis of hydrogen Balmer line Hβ (486.13 nm) shows that plasma discharges are characterized by the electron number density of about 1.4 × 1021 m-3. The electron temperature of 15 000 K was estimated by measuring molybdenum atomic lines intensity. Surface morphology, chemical, and phase composition of coatings formed by CPEO were characterized by scanning electron microscopy with energy dispersive x-ray spectroscopy and x-ray diffraction. The elemental components of CPEO coatings are Mo and O and the predominant crystalline form is MoO3.

  16. Real-time imaging, spectroscopy, and structural investigation of cathodic plasma electrolytic oxidation of molybdenum

    Energy Technology Data Exchange (ETDEWEB)

    Stojadinović, Stevan, E-mail: sstevan@ff.bg.ac.rs; Tadić, Nenad; Šišović, Nikola M.; Vasilić, Rastko [Faculty of Physics, University of Belgrade, Studentski trg 12-16, 11000 Belgrade (Serbia)

    2015-06-21

    In this paper, the results of the investigation of cathodic plasma electrolytic oxidation (CPEO) of molybdenum at 160 V in a mixed solution of borax, water, and ethylene glycol are presented. Real-time imaging and optical emission spectroscopy were used for the characterization of the CPEO. During the process, vapor envelope is formed around the cathode and strong electric field within the envelope caused the generation of plasma discharges. The spectral line shape analysis of hydrogen Balmer line H{sub β} (486.13 nm) shows that plasma discharges are characterized by the electron number density of about 1.4 × 10{sup 21 }m{sup −3}. The electron temperature of 15 000 K was estimated by measuring molybdenum atomic lines intensity. Surface morphology, chemical, and phase composition of coatings formed by CPEO were characterized by scanning electron microscopy with energy dispersive x-ray spectroscopy and x-ray diffraction. The elemental components of CPEO coatings are Mo and O and the predominant crystalline form is MoO{sub 3}.

  17. Two-Dimensional Electronic Spectroscopies for Probing Electronic Structure and Charge Transfer: Applications to Photosystem II

    Energy Technology Data Exchange (ETDEWEB)

    Ogilvie, Jennifer P. [Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Physics

    2016-11-22

    Photosystem II (PSII) is the only known natural enzyme that uses solar energy to split water, making the elucidation of its design principles critical for our fundamental understanding of photosynthesis and for our ability to mimic PSII’s remarkable properties. This report discusses progress towards addressing key open questions about the PSII RC. It describes new spectroscopic methods that were developed to answer these questions, and summarizes the outcomes of applying these methods to study the PSII RC. Using 2D electronic spectroscopy and 2D electronic Stark spectroscopy, models for the PSII RC were tested and refined. Work is ongoing to use the collected data to elucidate the charge separation mechanism in the PSII RC. Coherent dynamics were also observed in the PSII RC for the first time. Through extensive characterization and modeling we have assigned these coherences as vibronic in nature, and believe that they reflect resonances between key vibrational pigment modes and electronic energy gaps that may facilitate charge separation. Work is ongoing to definitively test the functional relevance of electronic-vibrational resonances.

  18. Aureochrome 1 illuminated: structural changes of a transcription factor probed by molecular spectroscopy.

    Directory of Open Access Journals (Sweden)

    Silke Kerruth

    Full Text Available Aureochrome 1 from Vaucheria frigida is a recently identified blue-light receptor that acts as a transcription factor. The protein comprises a photosensitive light-, oxygen- and voltage-sensitive (LOV domain and a basic zipper (bZIP domain that binds DNA rendering aureochrome 1 a prospective optogenetic tool. Here, we studied the photoreaction of full-length aureochrome 1 by molecular spectroscopy. The kinetics of the decay of the red-shifted triplet state and the blue-shifted signaling state were determined by time-resolved UV/Vis spectroscopy. It is shown that the presence of the bZIP domain further prolongs the lifetime of the LOV390 signaling state in comparison to the isolated LOV domain whereas bound DNA does not influence the photocycle kinetics. The light-dark Fourier transform infrared (FTIR difference spectrum shows the characteristic features of the flavin mononucleotide chromophore except that the S-H stretching vibration of cysteine 254, which is involved in the formation of the thio-adduct state, is significantly shifted to lower frequencies compared to other LOV domains. The presence of the target DNA influences the light-induced FTIR difference spectrum of aureochrome 1. Vibrational bands that can be assigned to arginine and lysine side chains as well to the phosphate backbone, indicate crucial changes in interactions between transcription factor and DNA.

  19. Aureochrome 1 illuminated: structural changes of a transcription factor probed by molecular spectroscopy.

    Science.gov (United States)

    Kerruth, Silke; Ataka, Kenichi; Frey, Daniel; Schlichting, Ilme; Heberle, Joachim

    2014-01-01

    Aureochrome 1 from Vaucheria frigida is a recently identified blue-light receptor that acts as a transcription factor. The protein comprises a photosensitive light-, oxygen- and voltage-sensitive (LOV) domain and a basic zipper (bZIP) domain that binds DNA rendering aureochrome 1 a prospective optogenetic tool. Here, we studied the photoreaction of full-length aureochrome 1 by molecular spectroscopy. The kinetics of the decay of the red-shifted triplet state and the blue-shifted signaling state were determined by time-resolved UV/Vis spectroscopy. It is shown that the presence of the bZIP domain further prolongs the lifetime of the LOV390 signaling state in comparison to the isolated LOV domain whereas bound DNA does not influence the photocycle kinetics. The light-dark Fourier transform infrared (FTIR) difference spectrum shows the characteristic features of the flavin mononucleotide chromophore except that the S-H stretching vibration of cysteine 254, which is involved in the formation of the thio-adduct state, is significantly shifted to lower frequencies compared to other LOV domains. The presence of the target DNA influences the light-induced FTIR difference spectrum of aureochrome 1. Vibrational bands that can be assigned to arginine and lysine side chains as well to the phosphate backbone, indicate crucial changes in interactions between transcription factor and DNA.

  20. Monitoring the heat-induced structural changes of alkaline phosphatase by molecular modeling, fluorescence spectroscopy and inactivation kinetics investigations.

    Science.gov (United States)

    Dumitrașcu, Loredana; Stănciuc, Nicoleta; Aprodu, Iuliana; Ciuciu, Ana-Maria; Alexe, Petru; Bahrim, Gabriela Elena

    2015-10-01

    The heat induced conformational changes of calf alkaline phosphatase (ALP) were analyzed using different methods, based on fluorescence spectroscopy, molecular modeling and inactivation studies. Experimental studies were conducted in buffer solution in the temperature range between 25 and 70 °C. Molecular dynamic (MD) simulation provided details on thermally induced changes in ALP structure, highlighting that heating favored the hydrophobic exposure and important alteration of the catalytic site above 60 °C. Additional information to MD data were obtained by using different fluorescence spectroscopy methods, which revealed a complex mechanism of thermal denaturation. Therefore, the emissive properties indicated an unfolding of ALP at temperatures below 60 °C, whereas at higher temperatures, the polypeptides chains fold leading to a higher exposure of Trp residues. In order to establish a structure-function relationship, the results were correlated with inactivation studies of ALP in buffer at pH 9.0. The inactivation data were fitted using a first-order kinetic model, resulting in an activation energy value of 207.26 ± 21.68 kJ · mol(-1).

  1. Evaluation of the Structure and Acid-Base Properties of Bulk Wood by FT-Raman Spectroscopy.

    Science.gov (United States)

    Shen; Rahiala; Rosenholm

    1998-10-15

    The structure of pine wood (Pinus silvestris L.) has been analyzed by FT-Raman spectroscopy, taking birch wood and the wood components cellulose, hemicellulose (xylan), and lignin as well as previously characterized wood resins as references. The acid-base properties of bulk pine wood were evaluated by comparing the spectra recorded before and after the treatment with various solvents. After the treatment with the probe liquids having only a Lifshitz-van der Waals (LW) component, it was found that the LW interactions in pine wood take place without changing the main structure. After treatment with Lewis acid-base active probe liquids, the spectra indicate that, e.g., the intense peak located at approximately 2936 cm-1 (CH2 stretch) seems to disappear, suggesting that this peak may be related to Lewis acidity. In addition, after treatment with a Lewis acid, it was found that the intense peak located at approximately 1657 cm-1 (C&dbond;C) is shifted, relating to Lewis basicity. With the ratio approximately 2936/ approximately 1657 cm-1 as a measure of the acid-base properties of bulk wood, a value of about 2.00 indicates that the bulk pine wood is largely acidic. The pH determined supports the evaluation made by FT-Raman spectroscopy. Copyright 1998 Academic Press.

  2. Evaluation of the structure and acid-base properties of bulk wood by FT-Raman spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Q.; Rahiala, H.; Rosenholm, J.B. [Aabo Akademi Univ, Turku (Finland). Dept. of Physical Chemistry

    1998-10-15

    The structure of pine wood (Pinus silvestris L.) has been analyzed by FT-Raman spectroscopy, taking birch wood and the wood components cellulose, hemicellulose (xylan), and lignin as well as previously characterized wood resins as references. The acid-base properties of bulk pine wood were evaluated by comparing the spectra recorded before and after the treatment with various solvents. After the treatment with the probe liquids having only a Lifshitz-van der Waals (LW) component, it was found that the LW interactions in pine wood take place without changing the main structure. After treatment with Lewis acid-base active probe liquids, the spectra indicate that, e.g., the intense peak located at {approximately}2936 cm{sup {minus}1} (CH{sub 2} stretch) seems to disappear, suggesting that this peak may be related to Lewis acidity. In addition, after treatment with a Lewis acid, it was found that the intense peak located at {approximately}1657 cm{sup {minus}1} (C{double_bond}C) is shifted, relating to Lewis basicity. With the ratio {approximately}2936/{approximately}1657 cm{sup {minus}1} as a measure of the acid-base properties of bulk wood, a value of about 2.00 indicates that the bulk pine wood is largely acidic. The pH determined supports the evaluation made by FT-Raman spectroscopy.

  3. Irradiation-induced structural changes in hydrogenated amorphous silicon as measured by X-ray photoemission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yelon, A.; Rochefort, A.; Sheng, S.; Sacher, E. [Ecole Polytechnique de Montreal, Quebec (Canada). Departement de Genie Physique

    2003-07-01

    The pertinent experimental literature on light- and X-ray-induced changes in a-Si:H, as measured by X-ray photoelectron spectroscopy are reviewed. Illumination causes both the Si2p and Si2s spectra to shift to lower binding energies by equal amounts. At least to the depth probed by X-ray photoemission spectroscopy (XPS), the shift, and the structural changes that lead to them, occur uniformly. We consider the relatively new finding of photo-induced metastable expansion in a-Si:H, and the likelihood that this phenomenon is related to the XPS shifts. In order to provide an answer to this question, we undertake preliminary density functional calculations on a simple model of a-Si:H, these calculations include effects that may occur during the metastable expansion, such as elongations of the length of compressed Si-Si bonds and variations in the Si-Si-Si dihedral angle. Our results indicate that, were the metastable expansion to be associated with the XPS shifts, unidirectional bond angle changes would have to occur uniformly throughout the bulk, and their effect would have to dominate those of all other structural changes. (author)

  4. Raman transitions between hyperfine clock states in a magnetic trap

    CERN Document Server

    Naber, J B; Hubert, T; Spreeuw, R J C

    2016-01-01

    We present our experimental investigation of an optical Raman transition between the magnetic clock states of $^{87}$Rb in an atom chip magnetic trap. The transfer of atomic population is induced by a pair of diode lasers which couple the two clock states off-resonantly to an intermediate state manifold. This transition is subject to destructive interference of two excitation paths, which leads to a reduction of the effective two-photon Rabi-frequency. Furthermore, we find that the transition frequency is highly sensitive to the intensity ratio of the diode lasers. Our results are well described in terms of light shifts in the multi-level structure of $^{87}$Rb. The differential light shifts vanish at an optimal intensity ratio, which we observe as a narrowing of the transition linewidth. We also observe the temporal dynamics of the population transfer and find good agreement with a model based on the system's master equation and a Gaussian laser beam profile. Finally, we identify several sources of decoheren...

  5. Study of the Neutron Deficient Pb and Bi Isotopes by Simultaneous Atomic- and Nuclear-Spectroscopy

    CERN Multimedia

    Kessler, T

    2002-01-01

    We propose to study systematically nuclear properties of the neutron deficient lead $^{183-189}$Pb, $^{191g}$Pb, $^{193g}$Pb and bismuth isotopes $^{188-200}$Bi by atomic spectroscopy with the ISOLDE resonance ionisation laser ion source (RILIS) combined with simultaneous nuclear spectroscopy at the detection set-up. The main focus is the determination of the mean square charge radii of $^{183-190}$Pb and $^{188-193}$Bi from which the influence of low-lying intruder states should become obvious. Also the nuclear spin and magnetic moments of ground-states and long-lived isomers will be determined unambiguously through evaluation of the hyperfine structure, and new isomers could be discovered. The decay properties of these nuclei can be measured by $\\alpha$-$\\gamma$ and $\\beta$-$\\gamma$ spectroscopy. With this data at hand, possible shape transitions around mid-shell at N$\\sim$104 will be studied. This data is crucial for the direct test of nuclear theory in the context of intruder state influence (e.g. energy ...

  6. A new schematic for poly(3-alkylthiophene) in an amorphous film studied using a novel structural index in infrared spectroscopy.

    Science.gov (United States)

    Shioya, N; Shimoaka, T; Eda, K; Hasegawa, T

    2015-05-28

    The molecular structure of poly(3-alkylthiophene-2,5-diyl) in an amorphous film reveals that the short axis of the thiophene ring is kept highly oriented parallel to the substrate, whereas the long axis along the polymer chain is largely disordered. This is unveiled by infrared p-polarized multiple-angle incidence resolution spectroscopy (pMAIRS), achieved by analyzing the orientation angles of three mutually orthogonal vibrational modes localized on the thiophene ring with the aid of a newly developed structural index. This new analytical technique is useful irrespective of the crystallinity of the thin film. As a result, the intrinsic chemical parameters controlling the molecular orientation are understood in a unified manner, and the reason that the hexyl group gives the best results for a photovoltaic cell is also revealed.

  7. Structural changes of wood during hydro-thermal and thermal treatments evaluated through NIR spectroscopy and principal component analysis

    Science.gov (United States)

    Popescu, Carmen-Mihaela; Navi, Parviz; Placencia Peña, María Inés; Popescu, Maria-Cristina

    2018-02-01

    Spruce wood samples were subjected to different conditions of thermal and hydro-thermal treatment by varying the temperature, relative humidity and period of exposure. The obtained treated samples were evaluated using near infrared spectroscopy (NIR), principal component analysis (PCA) and hierarchical cluster analysis (HCA) in order to evidence the structural changes which may occur during the applied treatment conditions. Following this, modification in all wood components were observed, modifications which were dependent on the temperature, amount of relative humidity and also the treatment time. Therefore, higher variations were evidenced for samples treated at higher temperatures and for longer periods. At the same time, the increase in the amount of water vapours in the medium induced a reduced rate of side chains and condensation reactions occurring in the wood structure. Further, by PCA and HCA was possible to discriminate the modifications in the wood samples according to treatment time and amount of relative humidity.

  8. Structure and orbital ordering of ultrathin LaVO{sub 3} probed by atomic resolution electron microscopy and Raman spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lindfors-Vrejoiu, Ionela; Engelmayer, Johannes; Loosdrecht, Paul H.M. van [II. Physikalisches Institut, Koeln Univ. (Germany); Jin, Lei; Jia, Chun-Lin [Peter Gruenberg Institut (PGI-5) and Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons (ER-C), Forschungszentrum Juelich GmbH (Germany); Himcinschi, Cameliu [Institut fuer Theoretische Physik, TU Bergakademie Freiberg (Germany); Hensling, Felix; Waser, Rainer; Dittmann, Regina [Peter Gruenberg Institut (PGI-7), Forschungszentrum Juelich GmbH (Germany)

    2017-03-15

    Orbital ordering has been less investigated in epitaxial thin films, due to the difficulty to evidence directly the occurrence of this phenomenon in thin film samples. Atomic resolution electron microscopy enabled us to observe the structural details of the ultrathin LaVO{sub 3} films. The transition to orbital ordering of epitaxial layers as thin as ∼4 nm was probed by temperature-dependent Raman scattering spectroscopy of multilayer samples. From the occurrence and temperature dependence of the 700 cm{sup -1} Raman active mode it can be inferred that the structural phase transition associated with orbital ordering takes place in ultrathin LaVO{sub 3} films at about 130 K. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  9. The high-temperature modification of ScRuSi - Structure, 29Si and 45Sc solid state NMR spectroscopy

    Science.gov (United States)

    Hoffmann, Rolf-Dieter; Rodewald, Ute Ch.; Haverkamp, Sandra; Benndorf, Christopher; Eckert, Hellmut; Heying, Birgit; Pöttgen, Rainer

    2017-10-01

    A polycrystalline sample of the TiNiSi type low-temperature (LT) modification of ScRuSi was synthesized by arc-melting. Longer annealing in a sealed silica tube (6 weeks at 1270 K) followed by quenching led to the high-temperature (HT) phase. HT-ScRuSi adopts the ZrNiAl structure type: P 6 bar 2 m , a = 688.27(9), c = 336.72(5) pm, wR2 = 0.0861, 260 F2 values, 14 variables. The striking structural building units are regular, tricapped trigonal prisms Si1@Ru3Sc6 and Si2@Ru6Sc3. Both polymorphs have been characterized by 29Si and 45Sc MAS-NMR spectroscopy. The local scandium environments in the two polymorphs are easily distinguished by their electric field gradient tensor values, in agreement with theoretically calculated values.

  10. Exploration of the electronic structure of dendrimerlike acetylene-bridged oligothiophenes by correlating Raman spectroscopy, electrochemistry, and theory

    Science.gov (United States)

    Casado, Juan; Pappenfus, Ted M.; Mann, Kent R.; Hernández, Víctor; López Navarrete, Juan T.

    2004-06-01

    A series of radial thiophene-based structures consisting of a central benzene or thiophene ring surrounded by acetylene-bridged terthienyl arms has been investigated by physical and theoretical methods. Fourier transform Raman spectroscopy of the neutral solids shows that the terthiophene arms are weakly coupled across the core (benzene plus acetylene groups) likely due to cross-conjugation or meta-conjugation effects that may prevent full delocalization. By increasing the number of arms around the central ring, the electronic structure of the molecules seems to be affected only at the core, whereas the outer terthiophene arms remain almost unaltered. Raman spectroelectrochemistry and quantum chemical calculations provide further insight into the charge delocalization of the oxidized species. There is no evidence to suggest that these oxidized forms, obtained upon electrochemical doping of the molecules, show charge delocalization across the core.

  11. Analysis of the fine structure of Sn$^{11+...14+}$ ions by optical spectroscopy in an electron beam ion trap

    CERN Document Server

    Windberger, A; Borschevsky, A; Ryabtsev, A; Dobrodey, S; Bekker, H; Eliav, E; Kaldor, U; Ubachs, W; Hoekstra, R; López-Urrutia, J R Crespo; Versolato, O O

    2016-01-01

    We experimentally re-evaluate the fine structure of Sn$^{11+...14+}$ ions. These ions are essential in bright extreme-ultraviolet (EUV) plasma-light sources for next-generation nanolithography, but their complex electronic structure is an open challenge for both theory and experiment. We combine optical spectroscopy of magnetic dipole $M1$ transitions, in a wavelength range covering 260\\,nm to 780\\,nm, with charge-state selective ionization in an electron beam ion trap. Our measurements confirm the predictive power of \\emph{ab initio} calculations based on Fock space coupled cluster theory. We validate our line identification using semi-empirical Cowan calculations with adjustable wavefunction parameters. Available Ritz combinations further strengthen our analysis. Comparison with previous work suggests that line identifications in the EUV need to be revisited.

  12. Structure determination of a multilayer with an island-like overlayer using hard x-ray photoelectron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Isomura, N., E-mail: isomura@mosk.tytlabs.co.jp; Kataoka, K.; Horibuchi, K.; Dohmae, K.; Kitazumi, K.; Takahashi, N.; Kimoto, Y. [Toyota Central R& D Laboratories, Inc., 41-1 Yokomichi, Nagakute, Aichi 480-1192 (Japan); Oji, H.; Cui, Y.-T.; Son, J.-Y. [Japan Synchrotron Radiation Research Institute (JASRI), 1-1-1 Kouto, Sayo, Hyogo 679-5198 (Japan)

    2016-07-27

    We use hard X-ray photoelectron spectroscopy (HAXPES) to obtain the surface structure of a multilayer Au/SiO{sub 2}/Si substrate sample with an island-like overlayer. Photoelectron intensities are measured as a function of incident photon energy (PE) and take-off angle (TOA, measured from the sample surface). The Au layer coverage and Au and SiO{sub 2} layer thicknesses are obtained by the PE dependence, and are used for the following TOA analysis. The Au island lateral width in the cross section is obtained by the TOA dependence, including information about surface roughness, in consideration of the island shadowing at small TOAs. In both cases, curve-fitting analysis is conducted. The surface structure, which consists of layer thicknesses, overlayer coverage and island width, is determined nondestructively by a combination of PE and TOA dependent HAXPES measurements.

  13. In-source laser spectroscopy of mercury isotopes

    CERN Multimedia

    This proposal follows on from the Letter of Intent, I-153. The neutron-deficient mercury isotopes are one of the prime examples of shape coexistence anywhere in the nuclear chart. Wide-ranging and complementary experimental and theoretical approaches have been used to investigate their structure over the last few years, however mean-square charge radii are unknown for isotopes with $\\textit{A}$ < 181. It is proposed to measure the isotope shift (IS) and hyperfine structure (HFS) of the 253-nm transition in $^{177-182}$Hg in an attempt to study the propagation of the famous odd-even staggering behaviour. At the other end of the chain, no information exists on the optical spectroscopy of Hg isotopes beyond the $\\textit{N}$ = 126 shell closure. There is a well-known "kink" in mean-square charge radii beyond this point in the even $\\textit{Z}$ $\\geq$ 82 elements. It is proposed to measure the IS of $^{207,208}$Hg in order to provide the first information on this effect below $\\textit{Z}$ = 82.

  14. Gas-Phase Molecular Structure of Nopinone and its Water Complexes Studied by Microwave Fourier Transform Spectroscopy and Quantum Chemical Calculations

    Science.gov (United States)

    Neeman, Elias M.; Aviles Moreno, Juan-Ramon; Huet, T. R.

    2016-06-01

    Several monoterpenes and terpenoids are biogenic volatile organic compounds which are emitted in the atmosphere, where they react with OH, O_3 and NO_x etc. to give rise to several oxidation and degradation products. Their decomposition products are a major source of secondray organic aerosol (SOA). Spectroscopic information on these atmospheric species is still very scarce. The rotational spectrum of nopinone (C_9H14O) one of the major oxidation products of β-pinene, and of its water complexes were recorded in a supersonic jet expansion with a Fourier transform microwave spectrometer over the range 2-20 GHz. The structure of the unique stable conformer of the nopinone was optimized using density functional theory and ab initio calculations. Signals from the parent species and from the 13C and 18O isotopomers were observed in natural abundance. A magnetic hyperfine structure associated with the pairs of hydrogen nuclei in the methylene groups was observed and modeled. The structures of several conformers of the nopinone-water complexes with up to three molecules of water were optimized using density functional theory and ab initio calculations. The energetically most stable of calculated conformers were observed and anlyzed. The rotational and centrifugal distortion parameters were fitted to a Watson's Hamiltonian in the A-reduction. The present work provides the first spectroscopic characterization of nopinone and its water complexes in the gas phase. A. Calogirou, B.R. Larsen, and D. Kotzias, Atmospheric Environment, 33, 1423-1439, (1999) P. Paasonen et al., Nat. Geosci., 6, 438-442 (2013) D. Zhang and R. Zhang The Journal of Chemical Physics, 122, 114308, (2005) R. Winterhalter et al. Journal of Atmospheric Chemistry, 35, 165-197, (2000)

  15. Raman spectroscopy as a tool to investigate the structure and electronic properties of carbon-atom wires

    Directory of Open Access Journals (Sweden)

    Alberto Milani

    2015-02-01

    Full Text Available Graphene, nanotubes and other carbon nanostructures have shown potential as candidates for advanced technological applications due to the different coordination of carbon atoms and to the possibility of π-conjugation. In this context, atomic-scale wires comprised of sp-hybridized carbon atoms represent ideal 1D systems to potentially downscale devices to the atomic level. Carbon-atom wires (CAWs can be arranged in two possible structures: a sequence of double bonds (cumulenes, resulting in a 1D metal, or an alternating sequence of single–triple bonds (polyynes, expected to show semiconducting properties. The electronic and optical properties of CAWs can be finely tuned by controlling the wire length (i.e., the number of carbon atoms and the type of termination (e.g., atom, molecular group or nanostructure. Although linear, sp-hybridized carbon systems are still considered elusive and unstable materials, a number of nanostructures consisting of sp-carbon wires have been produced and characterized to date. In this short review, we present the main CAW synthesis techniques and stabilization strategies and we discuss the current status of the understanding of their structural, electronic and vibrational properties with particular attention to how these properties are related to one another. We focus on the use of vibrational spectroscopy to provide information on the structural and electronic properties of the system (e.g., determination of wire length. Moreover, by employing Raman spectroscopy and surface enhanced Raman scattering in combination with the support of first principles calculations, we show that a detailed understanding of the charge transfer between CAWs and metal nanoparticles may open the possibility to tune the electronic structure from alternating to equalized bonds.

  16. Assignment of Ferriheme Resonances for High- and Low-Spin Forms of Nitrophorin 3 by H and C NMR Spectroscopy and Comparison to Nitrophorin 2: Heme Pocket Structural Similarities and Differences.

    Science.gov (United States)

    Shokhireva, Tatiana Kh; Berry, Robert E; Zhang, Hongjun; Shokhirev, Nikolai V; Walker, F Ann

    2008-03-03

    Nitrophorin 3 (NP3) is the only one of the four major NO-binding heme proteins found in the saliva of the blood-sucking insect Rhodnius prolixus (also called the Kissing Bug) for which it has not been possible to obtain crystals of diffraction quality for structure determination by X-ray crystallography. Thus we have used NMR spectroscopy, mainly of the hyperfine-shifted ferriheme substituent resonances, to learn about the similarities and differences in the heme pocket and the iron active site of NP3 as compared to NP2, which has previously been well-characterized by both X-ray crystallography and NMR spectroscopy. Only one residue in the heme pocket differs between the two, F27 of NP2 is Y27 for NP3; in both cases this residue is expected to interact strongly with the 2-vinyl side chain of the B heme rotational isomer or the 4-vinyl of the A heme rotational isomer. Both the high-spin (S = 5/2) aquo complex, NP3-H(2)O, and the low-spin (S = 1/2) N-methylimidazole (NMeIm) complex of NP3 have been studied. It is found that the chemical shifts of the protons of both forms are similar to those of the corresponding NP2 complexes, but with minor differences that indicate a slightly different angle for the proximal histidine (H57) ligand plane. The B heme rotational isomer is preferred by both NP3 and NP2 in both spin states, but to a greater extent when phenylalanine is present at position 27 (A:B = 1:8 for NP2, 1:6 for NP3-Y27F, 1:4 for NP3, and 1:3 for NP2-F27Y). Careful analysis of the 5Me and 8Me shifts of the A and B isomers of the two high-spin nitrophorins leads to the conclusion that the heme environment for the two isomers differs in some way that cannot be explained at the present time. The kinetics of deprotonation of the high-spin complexes of NP2 and NP3 are very different, with NP2 giving well-resolved high-spin aquo and "low-spin" hydroxo proton NMR spectra until close to the end of the titration, while NP3 exhibits broadened (1)H NMR spectra indicative

  17. Assignment of Ferriheme Resonances for High- and Low-Spin Forms of Nitrophorin 3 by 1H and 13C NMR Spectroscopy and Comparison to Nitrophorin 2: Heme Pocket Structural Similarities and Differences

    Science.gov (United States)

    Shokhireva, Tatiana Kh.; Berry, Robert E.; Zhang, Hongjun; Shokhirev, Nikolai V.; Walker, F. Ann

    2008-01-01

    Nitrophorin 3 (NP3) is the only one of the four major NO-binding heme proteins found in the saliva of the blood-sucking insect Rhodnius prolixus (also called the Kissing Bug) for which it has not been possible to obtain crystals of diffraction quality for structure determination by X-ray crystallography. Thus we have used NMR spectroscopy, mainly of the hyperfine-shifted ferriheme substituent resonances, to learn about the similarities and differences in the heme pocket and the iron active site of NP3 as compared to NP2, which has previously been well-characterized by both X-ray crystallography and NMR spectroscopy. Only one residue in the heme pocket differs between the two, F27 of NP2 is Y27 for NP3; in both cases this residue is expected to interact strongly with the 2-vinyl side chain of the B heme rotational isomer or the 4-vinyl of the A heme rotational isomer. Both the high-spin (S = 5/2) aquo complex, NP3-H2O, and the low-spin (S = 1/2) N-methylimidazole (NMeIm) complex of NP3 have been studied. It is found that the chemical shifts of the protons of both forms are similar to those of the corresponding NP2 complexes, but with minor differences that indicate a slightly different angle for the proximal histidine (H57) ligand plane. The B heme rotational isomer is preferred by both NP3 and NP2 in both spin states, but to a greater extent when phenylalanine is present at position 27 (A:B = 1:8 for NP2, 1:6 for NP3-Y27F, 1:4 for NP3, and 1:3 for NP2-F27Y). Careful analysis of the 5Me and 8Me shifts of the A and B isomers of the two high-spin nitrophorins leads to the conclusion that the heme environment for the two isomers differs in some way that cannot be explained at the present time. The kinetics of deprotonation of the high-spin complexes of NP2 and NP3 are very different, with NP2 giving well-resolved high-spin aquo and “low-spin” hydroxo proton NMR spectra until close to the end of the titration, while NP3 exhibits broadened 1H NMR spectra indicative

  18. Spectroscopy of Francium, recent developments at TRIUMF

    Science.gov (United States)

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

    2014-05-01

    We present the current results of our program of precision spectroscopy on Francium using the recently commissioned Francium Trapping Facility at TRIUMF during two runs. The measurements include 7P1 / 2 state hyperfine splitting of isotopes 206 - 213 , 221Fr as well as isotope shift measurements on the 7S1 / 2 --> 7 P11 / 2 (D 1) transition. The statistical and systematic errors are small enough that measurements can provide information needed to understand future work on weak interaction physics using microwave and optical excitation of parity non conserving transitions. Work supported by NSERC and NRC from Canada, NSF and DOE from USA, CONACYT from Mexico.

  19. {sup 57}Fe emission Mössbauer spectroscopy following dilute implantation of {sup 57}Mn into In {sub 2}O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Mokhles Gerami, A.; Johnston, K.; Gunnlaugsson, H. P., E-mail: Haraldur.p.gunnlaugsson@cern.ch [PH Div, CERN (Switzerland); Nomura, K. [Tokyo University of Science, Photocatalysis International Research Center (Japan); Mantovan, R. [IMM-CNR, Laboratorio MDM (Italy); Masenda, H. [University of the Witwatersrand, School of Physics (South Africa); Matveyev, Y. A. [Moscow Institute of Physics and Technology (Russian Federation); Mølholt, T. E. [PH Div, CERN (Switzerland); Ncube, M. [University of the Witwatersrand, School of Physics (South Africa); Shayestehaminzadeh, S. [University of Iceland, Science Institute (Iceland); Unzueta, I. [Euskal Herriko Unibertsitatea (UPV/EHU), BCMaterials & Elektrizitate eta Elektronika Saila (Spain); Gislason, H. P. [University of Iceland, Science Institute (Iceland); Krastev, P. B. [Bulgarian Academy of Sciences, Institute for Nuclear Research and Nuclear Energy (Bulgaria); Langouche, G. [Instituut voor Kern-en Stralings Fysika, KU Leuven (Belgium); Naidoo, D. [University of the Witwatersrand, School of Physics (South Africa); Ólafsson, S. [University of Iceland, Science Institute (Iceland); Collaboration: the ISOLDE collaboration

    2016-12-15

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

  20. High-resolution spectroscopy of the chiral metal complex [CpRe(CH₃)(CO)(NO)]: a potential candidate for probing parity violation.

    Science.gov (United States)

    Medcraft, Chris; Wolf, Robert; Schnell, Melanie

    2014-10-20

    Heavy-metal containing chiral compounds have been suggested as promising candidates for studying parity-violation effects. We report herein the broadband rotational spectroscopy study of the chiral complex [CpRe(CH3)(CO)(NO)] in the gas phase. The spectra obtained are very rich due to the two rhenium isotopologues ((185)Re and (187)Re), hyperfine structure arising from the rhenium and nitrogen nuclei, and the asymmetry of the chiral complex. Since rhenium is located very close to the molecular center of mass, the rotational constants for the two rhenium isotopologues are very similar. However they can be differentiated by their characteristic nuclear quadrupole hyperfine splitting patterns. Comparison with calculated nuclear quadrupole coupling constants shows that all-electron relativistic basis sets are necessary for a correct description of the rhenium atom in this type of complex. The present study is an important step towards future precision studies on chiral molecules. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.