Threshold kinetics of a solar-simulator-pumped iodine laser

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Lee, Y.; Weaver, W. R.; Humes, D. H.; Lee, J. H.

1984-01-01

A model of the chemical kinetics of the n-C3F7I solar-simulator-pumped iodine laser is utilized to study the major kinetic processes associated with the threshold behavior of this experimental system. Excited-state diffusion to the cell wall is the dominant limiting factor below 5 torr. Excited-state diffusion to the cell wall is the dominant limiting factor below 5 torr. Excited-state recombination with the alkyl radical and quenching by the parent gas control threshold at higher pressures. Treatment of the hyperfine splitting and uncertainty in the pressure broadening are important factors in fixing the threshold level. In spite of scatter in the experimental data caused by instabilities in the simulator high-pressure high-pressure arc, reasonable agreement is achieved between the model and experiment. Model parameters arrived at are within the uncertainty range of values found in the literature.

Elucidation of electronic structure by the analysis of hyperfine interactions: The MnH A 7Π-X 7Sigma + (0,0) band

NASA Astrophysics Data System (ADS)

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

1991-08-01

We present a complete analysis of the hyperfine structure of the MnH A 7Π-X 7Σ+ (0,0) band near 5680 Å, studied with sub-Doppler resolution by intermodulated fluorescence spectroscopy. Magnetic hyperfine interactions involving both the 55Mn (I=5/2) and 1H (I=1/2) nuclear spins are observed as well as 55Mn electric quadrupole effects. The manganese Fermi contact interaction in the X 7Σ+ state is the dominant contributor to the observed hyperfine splittings; the ΔF=0, ΔN=0, ΔJ=±1 matrix elements of this interaction mix the electron spin components of the ground state quite strongly at low N, destroying the ``goodness'' of J as a quantum number and inducing rotationally forbidden, ΔJ=±2 and ±3 transitions. The hyperfine splittings of over 50 rotational transitions covering all 7 spin components of both states were analyzed and fitted by least squares, allowing the accurate determination of 14 different hyperfine parameters. Using single electronic configurations to describe the A 7Π and X 7Σ+ states and Herman-Skillman atomic radial wave functions to represent the molecular orbitals, we calculated a priori values for the 55Mn and 1H hyperfine parameters which agree closely with experiment. We show that the five high-spin coupled Mn 3d electrons do not contribute to the manganese hyperfine structure but are responsible for the observed proton magnetic dipolar couplings. Furthermore, the results suggest that the Mn 3d electrons are not significantly involved in bonding and demonstrate that the molecular hyperfine interactions may be quantitatively understood using simple physical interpretations.

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

PubMed

Germann, Matthias; Willitsch, Stefan

2016-07-28

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

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

NASA Astrophysics Data System (ADS)

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

2013-05-01

Hyperfine magnetic fields induced on the nuclei of nonmagnetic ions 139La and 89Y in LaTiO3 and YTiO3, respectively, have been microscopically calculated. The dependence of the hyperfine fields on the orbital and magnetic structures of the compounds under study has been analyzed. The comparative analysis of the calculated and known experimental data confirms the existence of the static orbital structure in lanthanum and yttrium titanates.

Quantum Theory of Hyperfine Structure Transitions in Diatomic Molecules.

ERIC Educational Resources Information Center

Klempt, E.; And Others

1979-01-01

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

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

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

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

2016-07-28

We develop a model for predicting fine- and hyperfine intensities in the direct photoionization of molecules based on the separability of electron and nuclear spin states from vibrational-electronic states. Using spherical tensor algebra, we derive highly symmetrized forms of the squared photoionization dipole matrix elements from which we derive the salient selection and propensity rules for fine- and hyperfine resolved photoionizing transitions. Our theoretical results are validated by the analysis of the fine-structure resolved photoelectron spectrum of O{sub 2} reported by Palm and Merkt [Phys. Rev. Lett. 81, 1385 (1998)] and are used for predicting hyperfine populations of molecular ionsmore » produced by photoionization.« less

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

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

Childs, W.J.

1997-09-01

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

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

NASA Astrophysics Data System (ADS)

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

2014-09-01

High-resolution Fourier transform spectra of a vanadium-argon plasma have been recorded in the wavelength range of 365-670 nm (15,000-27,400 cm-1). Optical bandpass filters were used in the experimental setup to enhance the sensitivity of the Fourier transform spectrometer. In total, 138 atomic vanadium spectral lines showing resolved or partially resolved hyperfine structure have been analyzed to determine the magnetic dipole hyperfine structure constants A of the involved energy levels. One of the investigated lines has not been previously classified. As a result, the magnetic dipole hyperfine structure constants A for 90 energy levels are presented: 35 of them belong to the configuration 3d 34s4p and 55 to the configuration 3d 44p. Of these 90 constants, 67 have been determined for the first time, with 23 corresponding to the configuration 3d 34s4p and 44 to 3d 44p.

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

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

NASA Astrophysics Data System (ADS)

Stefanska, D.; Furmann, B.

2018-02-01

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

Optical population of iodine molecule ion-pair states via valence states correlating with the third, I(2 P 1/2) + I(2 P 1/2), dissociation limit and their MI2 vdW complexes, M = I2, Xe

NASA Astrophysics Data System (ADS)

Lukashov, S. S.; Poretsky, S. A.; Pravilov, A. M.; Khadikova, E. I.; Shevchenko, E. V.

2010-10-01

The first results of measurements and analysis of excitation spectra of the I2( D0{/u +} → X0{/g +}) and I2( D0{/u +} → X0{/g +} and/or β1 g → A1 u ) luminescence, observed after three-step, λ1 + λ f + λ1, λ1 = 5508-5530 Å, λ f = 10644.0 Å, laser excitation of pure iodine vapour and I2 + Xe mixtures at room temperature via bound parts of the I2(0{/g +}, 1 u ( bb)) valence states correlating with the third, I(2 P 1/2) + I(2 P 1/2), dissociation limit and their MI2 vdW complexes, M = I2, Xe, are presented. Luminescence spectra in the λlum = 2200-5000 Å spectral range are also analyzed. Strong luminescence from the I2( D, γ, D', and/or β) states is observed, though the two latter may be populated in optical transitions in a free iodine molecule if hyperfine coupling of the I2(0{/g +} and 1 u ( bb)) state rovibronic levels occurs. We discuss possible mechanisms of optical population of the IP state.

Characteristics of the Single-Longitudinal-Mode Planar-Waveguide External Cavity Diode Laser at 1064 nm

NASA Technical Reports Server (NTRS)

Numata, Kenji; Alalusi, Mazin; Stolpner, Lew; Margaritis, Georgios; Camp, Jordan; Krainak, Michael

2014-01-01

We describe the characteristics of the planar-waveguide external cavity diode laser (PW-ECL). To the best of our knowledge, it is the first butterfly-packaged 1064 nm semiconductor laser that is stable enough to be locked to an external frequency reference. We evaluated its performance from the viewpoint of precision experiments. Using a hyperfine absorption line of iodine, we suppressed its frequency noise by a factor of up to 104 at 10 mHz. The PWECL's compactness and low cost make it a candidate to replace traditional Nd:YAG nonplanar ring oscillators and fiber lasers in applications that require a single longitudinal mode.

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

NASA Astrophysics Data System (ADS)

Aldegunde, Jesus; Hutson, Jeremy M.

2018-04-01

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

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

DOE PAGES

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

2016-10-13

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

Revised energy levels of singly ionized lanthanum

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Hyperfine field and electronic structure of magnetite below the Verwey transition

NASA Astrophysics Data System (ADS)

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

2015-03-01

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

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

NASA Astrophysics Data System (ADS)

Popova, M. N.

2013-08-01

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

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

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

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

2015-01-01

The three Mn I lines at 17325, 17339, and 17349 Å are among the 25 strongest lines (log (gf) > 0.5) in the H band. They are all heavily broadened due to hyperfine structure, and the profiles of these lines have so far not been understood. Earlier studies of these lines even suggested that they were blended. In this work, the profiles of these three infrared (IR) lines have been studied theoretically and compared to experimental spectra to assist in the complete understanding of the solar spectrum in the IR. It is shown that the structure of these lines cannot be describedmore » in the conventional way using the diagonal A and B hyperfine interaction constants. The off-diagonal hyperfine interaction not only has a large impact on the energies of the hyperfine levels, but also introduces a large intensity redistribution among the hyperfine lines, changing the line profiles dramatically. By performing large-scale calculations of the diagonal and off-diagonal hyperfine interaction and the gf-values between the upper and lower hyperfine levels and using a semi-empirical fitting procedure, we achieved agreement between our synthetic and experimental spectra. Furthermore, we compare our results with observations of stellar spectra. The spectra of the Sun and the K1.5 III red giant star Arcturus were modeled in the relevant region, 1.73-1.74 μm, using our theoretically predicted gf-values and energies for each individual hyperfine line. Satisfactory fits were obtained and clear improvements were found using our new data compared with the old available Mn I data. A complete list of energies and gf-values for all the 3d {sup 5}4s({sup 7} S)4d e{sup 6}D - 3d {sup 5}4s({sup 7} S)4f w{sup 6}F hyperfine lines are available as supporting material, whereas only the stronger lines are presented and discussed in detail in this paper.« less

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

NASA Technical Reports Server (NTRS)

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

1994-01-01

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

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

NASA Astrophysics Data System (ADS)

Tomalak, Oleksandr

2017-12-01

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

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

NASA Astrophysics Data System (ADS)

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

1998-05-01

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

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

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

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

The determination of hyperfine structure resolved excitation cross sections and rate coefficients due to H{sub 2} collisions is required to interpret astronomical spectra. In this paper, we present several theoretical approaches to compute these data. An almost exact recoupling approach and approximate sudden methods are presented. We apply these different approaches to the HCl–H{sub 2} collisional system in order to evaluate their respective accuracy. HCl–H{sub 2} hyperfine structure resolved cross sections and rate coefficients are then computed using recoupling and approximate sudden methods. As expected, the approximate sudden approaches are more accurate when the collision energy increases and the resultsmore » suggest that these approaches work better for para-H{sub 2} than for ortho-H{sub 2} colliding partner. For the first time, we present HCl–H{sub 2} hyperfine structure resolved rate coefficients, computed here for temperatures ranging from 5 to 300 K. The usual Δj{sub 1} = ΔF{sub 1} propensity rules are observed for the hyperfine transitions. The new rate coefficients will significantly help the interpretation of interstellar HCl emission lines observed with current and future telescopes. We expect that these new data will allow a better determination of the HCl abundance in the interstellar medium, that is crucial to understand the interstellar chlorine chemistry.« less

Characteristics of the Single-Longitudinal-Mode Planar-Waveguide External Cavity Diode Laser at 1064 nm

NASA Technical Reports Server (NTRS)

Numata, Kenji; Alalusi, Mazin; Stolpner, Lew; Margaritis, Georgios; Camp, Jordan B.; Krainak, Michael A.

2014-01-01

We describe the characteristics of the planar-waveguide external cavity diode laser (PW-ECL). To the best of our knowledge, it is the first butterfly-packaged 1064-nm semiconductor laser that is stable enough to be locked to an external frequency reference. We evaluated its performance from the viewpoint of precision experiments. Especially, using a hyperfine absorption line of iodine, we suppressed its frequency noise by a factor of up to104 at 10 mHz. The PW-ECLs compactness and low cost make it a candidate to replace traditional Nd:YAGnon-planar ring oscillators and fiber lasers in applications which require a single longitudinal-mode.

Hyperfine structure of electronic levels and the first measurement of the nuclear magnetic moment of 63Ni

NASA Astrophysics Data System (ADS)

D'yachkov, A. B.; Firsov, V. A.; Gorkunov, A. A.; Labozin, A. V.; Mironov, S. M.; Saperstein, E. E.; Tolokonnikov, S. V.; Tsvetkov, G. O.; Panchenko, V. Y.

2017-01-01

Laser resonant photoionization spectroscopy was used to study the hyperfine structure of the optical 3d84s2 {}3F4→ 3d84s4p {}3G^o3 and 3d94s {}3D3→ 3d84s4p {}3G^o3 transitions of 63Ni and 61Ni isotopes. Experimental spectra allowed us to derive hyperfine interaction constants and determine the magnetic dipole moment of the nuclear ground state of 63Ni for the first time: μ=+0.496(5)μ_N. The value obtained agrees well with the prediction of the self-consistent theory of finite Fermi systems.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Nuclear Hyperfine Structure in the Donor – Acceptor Complexes (CH3)3N-BF3 and (CH)33N-B(CH3)3

EPA Science Inventory

The donor-acceptor complexes (CH3)3N-BF3 and (CH3)3N-B(CH3)3 have been reinvestigated at high resolution by rotational spectroscopy in a supersonic jet. Nuclear hyperfine structure resulting from both nitrogen and boron has been resolved and quadrupole coupling constants have bee...

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

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

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

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

Okubo, Sho; Nakayama, Hirotaka; Sasada, Hiroyuki

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

EPR hyperfine structure of the Mo-related defect in CdWO4

NASA Astrophysics Data System (ADS)

Elsts, E.; Rogulis, U.

2005-01-01

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

Optogalvanic spectroscopy of lanthanum hyperfine structure

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

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

NASA Astrophysics Data System (ADS)

Pal'Chikov, V. G.

2000-08-01

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

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

NASA Astrophysics Data System (ADS)

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

2011-02-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-03-01

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

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

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

Puzzarini, Cristina, E-mail: cristina.puzzarini@unibo.it; Cazzoli, Gabriele; Harding, Michael E.

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 andmore » 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)].« less

Solid-state EPR strategies for the structural characterization of paramagnetic NO adducts of frustrated Lewis pairs (FLPs)

NASA Astrophysics Data System (ADS)

de Oliveira, Marcos; Wiegand, Thomas; Elmer, Lisa-Maria; Sajid, Muhammad; Kehr, Gerald; Erker, Gerhard; Magon, Claudio José; Eckert, Hellmut

2015-03-01

Anisotropic interactions present in three new nitroxide radicals prepared by N,N addition of NO to various borane-phosphane frustrated Lewis pairs (FLPs) have been characterized by continuous-wave (cw) and pulsed X-band EPR spectroscopies in solid FLP-hydroxylamine matrices at 100 K. Anisotropic g-tensor values and 11B, 14N, and 31P hyperfine coupling tensor components have been extracted from continuous-wave lineshape analyses, electron spin echo envelope modulation (ESEEM), and hyperfine sublevel correlation spectroscopy (HYSCORE) experiments with the help of computer simulation techniques. Suitable fitting constraints are developed on the basis of density functional theory (DFT) calculations. These calculations reveal that different from the situation in standard nitroxide radicals (TEMPO), the g-tensors are non-coincident with any of the nuclear hyperfine interaction tensors. The determination of these interaction parameters turns out to be successful, as the cw- and pulse EPR experiments are highly complementary in informational content. While the continuous-wave lineshape is largely influenced by the anisotropic hyperfine coupling to 14N and 31P, the ESEEM and HYSCORE spectra contain important information about the 11B hyperfine coupling and nuclear electric quadrupolar interaction. The set of cw- and pulsed EPR experiments, with fitting constraints developed by DFT calculations, defines an efficient strategy for the structural analysis of paramagnetic FLP adducts.

Solid-state EPR strategies for the structural characterization of paramagnetic NO adducts of frustrated Lewis pairs (FLPs)

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

Oliveira, Marcos de; Magon, Claudio José; Wiegand, Thomas

2015-03-28

Anisotropic interactions present in three new nitroxide radicals prepared by N,N addition of NO to various borane-phosphane frustrated Lewis pairs (FLPs) have been characterized by continuous-wave (cw) and pulsed X-band EPR spectroscopies in solid FLP-hydroxylamine matrices at 100 K. Anisotropic g-tensor values and {sup 11}B, {sup 14}N, and {sup 31}P hyperfine coupling tensor components have been extracted from continuous-wave lineshape analyses, electron spin echo envelope modulation (ESEEM), and hyperfine sublevel correlation spectroscopy (HYSCORE) experiments with the help of computer simulation techniques. Suitable fitting constraints are developed on the basis of density functional theory (DFT) calculations. These calculations reveal that differentmore » from the situation in standard nitroxide radicals (TEMPO), the g-tensors are non-coincident with any of the nuclear hyperfine interaction tensors. The determination of these interaction parameters turns out to be successful, as the cw- and pulse EPR experiments are highly complementary in informational content. While the continuous-wave lineshape is largely influenced by the anisotropic hyperfine coupling to {sup 14}N and {sup 31}P, the ESEEM and HYSCORE spectra contain important information about the {sup 11}B hyperfine coupling and nuclear electric quadrupolar interaction. The set of cw- and pulsed EPR experiments, with fitting constraints developed by DFT calculations, defines an efficient strategy for the structural analysis of paramagnetic FLP adducts.« less

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

PubMed

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

2005-09-22

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

Nuclear spin noise in the central spin model

NASA Astrophysics Data System (ADS)

Fröhling, Nina; Anders, Frithjof B.; Glazov, Mikhail

2018-05-01

We study theoretically the fluctuations of the nuclear spins in quantum dots employing the central spin model which accounts for the hyperfine interaction of the nuclei with the electron spin. These fluctuations are calculated both with an analytical approach using homogeneous hyperfine couplings (box model) and with a numerical simulation using a distribution of hyperfine coupling constants. The approaches are in good agreement. The box model serves as a benchmark with low computational cost that explains the basic features of the nuclear spin noise well. We also demonstrate that the nuclear spin noise spectra comprise a two-peak structure centered at the nuclear Zeeman frequency in high magnetic fields with the shape of the spectrum controlled by the distribution of the hyperfine constants. This allows for direct access to this distribution function through nuclear spin noise spectroscopy.

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

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

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

2015-12-01

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

Laser Induced Optical Pumping Measurements of Cross Sections for Fine and Hyperfine Structure Transitions in Sodium Induced by Collisions with Helium Argon Atoms

NASA Technical Reports Server (NTRS)

Dobson, Chris C.; Sung, C. C.

1998-01-01

Optical pumping of the ground states of sodium can radically alter the shape of the laser induced fluorescence excitation spectrum, complicating measurements of temperature, pressure, etc., which are based on these spectra. Modeling of the fluorescence using rate equations for the eight hyperfine states of the sodium D manifolds can be used to quantify the contribution to the ground state pumping of transitions among the hyperfine excited states induced by collisions with buffer gas atoms. This model is used here to determine, from the shape of experimental spectra, cross sections for (Delta)F transitions of the P(sub 3/2) state induced by collisions with helium and argon atoms, for a range of values assumed for the P(sub 1/2), (Delta)F cross sections. The hyperfine cross sections measured using this method, which is thought to be novel, are compared with cross sections for transitions involving polarized magnetic substates, m(sub F), measured previously using polarization sensitive absorption. Also, fine structure transition ((Delta)J) cross sections were measured in the pumped vapor, giving agreement with previous measurements made in the absence of pumping.

Laser-Induced Optical Pumping Measurements of Cross Section for Fine- and Hyperfine-Structure Transitions in Sodium Induced by Collisions with Helium and Argon Atoms

NASA Technical Reports Server (NTRS)

Dobson, Chris C.; Sung, C. C.

1999-01-01

Optical pumping of the ground states of sodium can radically alter the shape of the laser-induced fluorescence excitation spectrum, complicating measurements of temperature, pressure, etc., which are based on these spectra. Modeling of the fluorescence using rate equations for the eight hyperfine states of the sodium D manifolds can be used to quantify the contribution to the ground state pumping of transitions among the hyperfine excited states induced by collisions with buffer gas atoms. This model is used here to determine, from the shape of experimental spectra, cross sections lor DELTA.F transitions of the P(sub 3/2) state induced by collisions with helium and argon atoms, for a range of values assumed for the P(sub 1/2), DELTA.F cross sections. The hyperfine cross sections measured using this method, which to our knowledge is novel, are compared with cross sections for transitions involving polarized magnetic substates m(sub F) measured previously using polarization sensitive absorption. Also, fine-structure transition cross sections were measured in the pumped vapor, giving agreement with previous measurements made in the absence of pumping.

Collisional relaxation of MnH (X7Σ+) in a magnetic field: effect of the nuclear spin of Mn.

PubMed

Stoecklin, T; Halvick, Ph

2011-11-14

In the present study we investigate the role played by the hyperfine structure of manganese in the cooling and magnetic trapping of MnH((7)Σ(+)). The effect of the hyperfine structure of Mn on the relaxation of the magnetically trappable maximally stretched low-field seeking state of MnH((7)Σ(+)) in collisions with (3)He is deduced from comparison between the results of the present approach and our previous nuclear spin free calculations. We show that our previous results are unchanged at the temperature of the buffer gas cooling experiment but find a new resonance at very low collision energy. The role played by the different contributions to the hyperfine diatomic Hamiltonian considered in this work as well as the effect of an applied magnetic field on this resonance are also analyzed.

Hyperfine structure parametrisation in Maple

NASA Astrophysics Data System (ADS)

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

2006-02-01

In hyperfine structure examinations, routine high resolution spectroscopy methods have to be combined with exact fine structure calculations. The so-called magnetic A and electric B factor of the fine structure levels allow to check for a correct fine structure analysis, to find errors in the level designation, to find new levels and to probe the electron wavefunctions and its mixing coefficients. This is done by parametrisation of these factors into different contributions of the subshell electrons, which are split further into their radial and spin-angular part. Due to the routine with which hyperfine structure measurements are done, a tool for keeping the necessary information together, performing checks online with the experiment and deriving standard quantities is of great help. MAPLE [Maple is a registered trademark of Waterloo Maple Inc.] is a highly-developed symbolic programming language, often referred to as the pocket calculator of the future. Packages for theoretical atomic calculation exist ( RACAH and JUCYS) and the language meets all the requirements to keep and present information accessible for the user in a fast and practical way. We slightly extended the RACAH package [S. Fritzsche, Comput. Phys. Comm. 103 (1997) 51] and set up an environment for experimental hyperfine structure calculations, the HFS package. Supplying the fine structure and nuclear data, one is in the position to obtain information about the hyperfine spectrum, the different contributions to the splitting and to perform a least square fit of the radial parameters based on the semiempirical method. Experimentalist as well as theoretical physicist can do a complete hyperfine structure analysis using MAPLE. Program summaryTitle of program: H FS Catalogue number: ADXD Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXD Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: none Computers for which the program is designed: All computers with a license of the computer algebra package MAPLE Installations: University of Kassel (Germany) Operating systems under which the program has been tested: Linux 9.0 Program language used:MAPLE, Release 7, 8 and 9 Memory required to execute with typical data: 5 MB No. of lines in distributed program, including test data, etc.: 34 300 No. of bytes in distributed program, including test data, etc.: 954 196 Distribution format: tar.gz Nature of the physical problem: Atomic state functions of an many configuration many electron atom with several open shells are defined by a number of quantum numbers, by their coupling and selection rules such as the Pauli exclusion principal or parity conservation. The matrix elements of any one-particle operator acting on these wavefunctions can be analytically integrated up to the radial part [G. Gaigalas, O. Scharf, S. Fritzsche, Central European J. Phys. 2 (2004) 720]. The decoupling of the interacting electrons is general, the obtained submatrix element holds all the peculiarities of the operator in question. These so-called submatrix elements are the key to do hyperfine structure calculations. The interaction between the electrons and the atomic nucleus leads to an additional splitting of the fine structure lines, the hyperfine structure. The leading components are the magnetic dipole interaction defining the so-called A factor and the electric quadrupole interaction, defining the so-called B factor. They express the energetic splitting of the spectral lines. Moreover, they are obtained directly by experiments and can be calculated theoretically in an ab initio approach. A semiempirical approach allows the fitting of the radial parts of the wavefunction to the experimentally obtained A and B factors. Method of solution: Extending the existing csf_LS() and asf_LS() to several open shells and implementing a data structure level_LS() for the fine structure level, the atomic environment is defined in MAPLE. It is used in a general approach to decouple the interacting shells for any one-particle operator. Further submatrix elements for the magnetic dipole and electric quadrupole interaction are implemented, allowing to calculate the A and B factors up to the radial part. Several procedures for standard quantities of the hyperfine structure are defined, too. The calculations are accelerated by using a hyper-geometric approach for three, six and nine symbols. Restrictions onto the complexity of the problem: Only atomic state functions in nonrelativistic LS-coupling with states having l⩽3 are supported. Typical running time: The program replies promptly on most requests. The least square fit depends heavily on the number of levels and can take a few minutes.

Chiral effective-field theory of the nucleon spin structure

NASA Astrophysics Data System (ADS)

Pascalutsa, Vladimir

2017-01-01

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

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

PubMed

Un, Sun

2013-04-01

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

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

NASA Astrophysics Data System (ADS)

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

1984-08-01

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

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

NASA Astrophysics Data System (ADS)

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

2015-04-01

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

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

NASA Astrophysics Data System (ADS)

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

2004-12-01

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

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

PubMed

Schröder, Leif

2007-01-01

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

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

NASA Astrophysics Data System (ADS)

Martinet, S.; Monier, R.

2017-12-01

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

Spectroscopic and structural study of novel interaction product of pyrrolidine-2-thione with molecular iodine. Presumable mechanisms of oxidation

NASA Astrophysics Data System (ADS)

Chernov'yants, Margarita S.; Burykin, Igor V.; Starikova, Zoya A.; Tereznikov, Alexander Yu.; Kolesnikova, Tatiana S.

2013-09-01

Synthesis, spectroscopic and structural characterization of novel interaction product of pyrrolidine-2-thione with molecular iodine is reported. The ability of pyrrolidine-2-thione to form the outer-sphere charge-transfer complex C4H7NS·I2 with iodine molecule in dilute chloroform solution has been studied by UV/vis spectroscopy. Oxidative desulfurization promotes ring fusion of two pyrrolidine-2-thione molecules. The product of iodine induced oxidative desulfurization has been studied by X-ray diffraction method. The crystal structure of the reaction product is formed by 5-(2-thioxopyrrolidine-1-yl)-3,4-dihydro-2H-pyrrolium (C8H13N2S+) cations and pentaiodide anions I5-, which are linked by the intermolecular I⋯Hsbnd C and I⋯C close contacts. The angular pentaiodide anions can be considered as structures formed by coordination of two iodine molecules to the iodide ion (type 1) or by the coordination of iodine molecule to the triiodide ion (type 2).

Stochastic hyperfine interactions modeling library

NASA Astrophysics Data System (ADS)

Zacate, Matthew O.; Evenson, William E.

2011-04-01

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

Atomic dark matter with hyperfine interactions

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

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

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

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

2016-08-15

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

Subpicosecond X rotations of atomic clock states

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Discriminating the structure of exo-2-aminonorbornane using nuclear quadrupole coupling interactions.

PubMed

Écija, Patricia; Cocinero, Emilio J; Lesarri, Alberto; Millán, Judith; Basterretxea, Francisco; Fernández, José A; Castaño, Fernando

2011-04-28

The intrinsic conformational and structural properties of the bicycle exo-2-aminonorbornane have been probed in a supersonic jet expansion using Fourier-transform microwave (FT-MW) spectroscopy and quantum chemical calculations. The rotational spectrum revealed two different conformers arising from the internal rotation of the amino group, exhibiting small (MHz) hyperfine patterns originated by the (14)N nuclear quadrupole coupling interaction. Complementary ab initio (MP2) and DFT (B3LYP and M05-2X) calculations provided comparative predictions for the structural properties, rotational and centrifugal distortion data, hyperfine parameters, and isomerization barriers. Due to the similarity of the rotational constants, the structural assignment of the observed rotamers and the calculation of the torsion angles of the amino group were based on the conformational dependence of the (14)N nuclear quadrupole coupling hyperfine tensor. In the most stable conformation (ss), the two amino N-H bonds are staggered with respect to the adjacent C-H bond. In the second conformer (st), only one of the N-H bonds is staggered and the other is trans. A third predicted conformer (ts) was not detected, consistent with a predicted conformational relaxation to conformer ss through a low barrier of 5.2 kJ mol(-1).

HYPERFINE STRUCTURES AND NUCLEAR MOMENTS OF Lu$sup 176$m, Br$sup 80$, Br$sup 80$m, AND I$sup 132$ (thesis)

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

White, M.B.

1962-09-01

The method of atomic-beam radiofrequency spectroscopy was used to determine some nuclear and atomic properties of Lu/sup 176m/, Br/sup 80/, Br/sup 80m/, and I/sup 132/. Hyperfine structure me asurements were raade to determine the magnetic dipole interaction constants and the electric quadrupole interaction constants of all these isotopes. Also the nuclear spin and the electronic g/sub J/ factor were measured for Lu/sup 176m/, and the nuclear magnetic dipole moments and the electric quadrupole moments for the isotopes were calculated. All results are listed. 62 references. (auth)

The gj factor of a bound electron and the hyperfine structure splitting in hydrogenlike ions

NASA Astrophysics Data System (ADS)

Beier, Thomas

2000-12-01

The comparison between theory and experiment of the hyperfine structure splitting and the electronic gj factor in heavy highly charged ions provides a unique testing ground for quantum electrodynamics in the presence of strong electric and magnetic fields. A theoretical evaluation is presented of all quantum electrodynamical contributions to the ground-state hfs splitting in hydrogenlike and lithiumlike atoms as well as to the gj factor. Binding and nuclear effects are discussed as well. A comparison with the available experimental data is performed, and a detailed discussion of theoretical sources of uncertainty is included which is mainly due to insufficiently known nuclear properties.

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

NASA Astrophysics Data System (ADS)

Kawai, Akio; Kobori, Yasuhiro; Obi, Kinichi

1993-11-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Hyperfine Structure in the Pure Rotational Spectrum of 208Pb35Cl

NASA Astrophysics Data System (ADS)

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

2010-06-01

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

Theoretical hyperfine structures of 19F i and 17O i

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Hyperfine excitation of OH+ by H

NASA Astrophysics Data System (ADS)

Lique, François; Bulut, Niyazi; Roncero, Octavio

2016-10-01

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

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

NASA Astrophysics Data System (ADS)

Nardali, Ş.; Ucun, F.; Karakaya, M.

2017-11-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Hyperfine field and magnetic structure in the B phase of CeCoIn5

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

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

2009-01-01

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

Hyperfine fields of Fe in Nd2Fe14BandSm2Fe17N3

NASA Astrophysics Data System (ADS)

Akai, Hisazumi; Ogura, Masako

2015-03-01

High saturation magnetization of rare-earth magnets originates from Fe and the strong magnetic anisotropy stems from f-states of rare-earth elements such as Nd and Sm. Therefore the hyperfine fields of both Fe and rare-earth provide us with important pieces of information: Fe NMR enable us to detect site dependence of the local magnetic moment and magnetic anisotropy (Fe sites also contribute to the magnetic anisotropy) while rare-earth NQR directly give the information of electric field gradients (EFG) that are related to the shape of the f-electron cloud as well as the EFG produced by ligands. In this study we focus on the hyperfine fields of materials used as permanent magnets, Nd2Fe14BandSm2Fe17N3 from theoretical points of view. The detailed electronic structure together with the hyperfine interactions are discussed on the basis of the first-principles calculation. In particular, the relations between the observed hyperfine fields and the magnetic properties are studies in detail. The effects of doping of those materials by other elements such as Dy and the effects of N adding in Sm2Fe17N3 will be discussed. This work was supported by Elements Strategy Initiative Center for Magnetic Materials Project, the Ministry of Education, Culture, Sports, Science and Technology, Japan.

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

NASA Astrophysics Data System (ADS)

Tada, Kohei; Hirata, Michihiro; Kasahara, Shunji

2017-10-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

A Comparison of the Use of Contrast Media with Different Iodine Concentrations for Multidetector CT of the Kidney

PubMed Central

Jung, Seung Chai; Cho, Jeong Yeon

2011-01-01

Objective To determine the optimal iodine concentration of contrast media for kidney multidetector computed tomography (MDCT) by comparing the degree of renal parenchymal enhancement and the severity of the renal streak artifact with contrast media of different iodine concentrations. Materials and Methods A 16-row MDCT was performed in 15 sedated rabbits by injection of 2 mL contrast media/kg body weight at a rate of 0.3 mL/sec. Monomeric nonionic contrast media of 250, 300, and 370 mg iodine/mL were injected at 1-week intervals. Mean attenuation values were measured in each renal structure with attenuation differences among the structures. The artifact was evaluated by CT window width/level and three grading methods. The values were compared with iodine concentrations. Results The 370 mg iodine/mL concentration showed significantly higher cortical enhancement than 250 mg iodine/mL in all phases (p < 0.05). There was however no significant difference in the degree of enhancement between the 300 mg iodine/mL and 370 mg iodine/mL concentrations in all phases. There is a significant difference in attenuation for the cortex-outer medulla between 250 mg iodine/mL and 300 mg iodine/mL (p < 0.05). The artifact was more severe with a medium of 370 mg iodine/mL than with 250 mg iodine/mL by all grading methods (p < 0.05). Conclusion The 300 mg iodine/mL is considered to be the most appropriate iodine concentration in an aspect of the enhancement and artifact on a kidney MDCT scan. PMID:22043154

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

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

Lamontagne, J.J.

1982-01-01

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

Iodine Incorporation in Calcite: Insights from Computational and Experimental Study

NASA Astrophysics Data System (ADS)

Feng, X.; Redfern, S. A. T.

2016-12-01

The incorporation of iodine into calcite is important both in the context of radioactive waste disposal (carbonates seem to be the principal host for iodine at the Hnaford site) as well as in paleoproxy methods applied in paleo-oceanography, where iodine content has been proposed as a proxy for fO2. Here, we report on studies of iodine incorporation into calcite carried out by a combination of earlier X-Ray absorption spectroscopy, Raman spectroscopy, X-Ray diffraction and new ab initio DFT calculations (using VASP). Our results show that iodine is principally incorporated into the calcite lattice as IO3, replacing carbon in the carbonate group. The much larger size of iodine, and different outer shell electronic configuration, leads to a distortion of the calcite structure locally. Our DFT results show that the adjacent layers of CO3 groups are significantly distorted, over a length scale of around 0.5 nm, and that this distortion leads to a slight increase in enthalpy associated with the iodine point defect. The relationship to the distorted structure of calcite II is considered, and the role of iodine as an agent of "internal pressure" will be discussed.

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

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

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

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

NASA Astrophysics Data System (ADS)

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

1992-12-01

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

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

PubMed

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

2017-02-08

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

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

NASA Astrophysics Data System (ADS)

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

2009-06-01

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

The Submillimeter Spectrum of MnH and MnD (X7Σ+)

NASA Astrophysics Data System (ADS)

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

2008-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2013-05-01

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

Radiative transfer of HCN: interpreting observations of hyperfine anomalies

NASA Astrophysics Data System (ADS)

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

2016-07-01

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

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

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

Laboratory rotational spectroscopy of cyano substituted polycyclic aromatic hydrocarbons

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Electrical detection of nuclear spins in organic light-emitting diodes

NASA Astrophysics Data System (ADS)

Malissa, H.; Kavand, M.; Waters, D. P.; Lupton, J. M.; Vardeny, Z. V.; Saam, B.; Boehme, C.

2014-03-01

We present pulsed combined electrically detected electron paramagnetic and nuclear magnetic resonance experiments on MEH-PPV OLEDs. Spin dynamics in these structures are governed by hyperfine interactions between charge carriers and the surrounding hydrogen nuclei, which are abundant in these materials. Hyperfine coupling has been observed by monitoring the device current during coherent spin excitation. Electron spin echoes (ESEs) are detected by applying one additional readout pulse at the time of echo formation. This allows for the application of high-resolution spectroscopy based on ESE detection, such as electron spin echo envelope modulation (ESEEM) and electron nuclear double resonance (ENDOR) available for electrical detection schemes. We conduct electrically detected ESEEM and ENDOR experiments and show how hyperfine interactions in MEH-PPV with and without deuterated polymer side groups can be observed by device current measurements. We acknowledge support by the Department of Energy, Office of Basic Energy Sciences under Award #DE-SC0000909.

Structural and magnetic properties of FeCoC system obtained by mechanical alloying

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

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

PubMed

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

2018-02-21

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

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

NASA Technical Reports Server (NTRS)

Hartmann, S. R.

1971-01-01

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

Ground-State Hyperfine Structure of Heavy Hydrogen-Like Ions

NASA Astrophysics Data System (ADS)

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

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

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

PubMed

Clouthier, Dennis J; Kalume, Aimable

2016-01-21

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

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

NASA Astrophysics Data System (ADS)

Zhang, Huaming; Yu, Xiaopeng; Xiao, Wenbo

2017-12-01

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

Iodate in calcite and vaterite: Insights from synchrotron X-ray absorption spectroscopy and first-principles calculations

NASA Astrophysics Data System (ADS)

Podder, J.; Lin, J.; Sun, W.; Botis, S. M.; Tse, J.; Chen, N.; Hu, Y.; Li, D.; Seaman, J.; Pan, Y.

2017-02-01

Calcium carbonates such as calcite are the dominant hosts of inorganic iodine in nature and are potentially important for the retention and removal of radioactive iodine isotopes (129I and 131I) in contaminated water. However, little is known about the structural environment of iodine in carbonates. In this study, iodate (IO3-) doped calcite and vaterite have been synthesized using the gel-diffusion method at three NaIO3 concentrations (0.002; 0.004; 0.008 M) and a pH value of 9.0, under ambient temperature and pressure. Inductively coupled plasma mass spectrometry (ICP-MS) analyses show that iodine is preferentially incorporated into calcite over vaterite. Synchrotron iodine K-edge X-ray absorption near-edge structure (XANES) spectra confirm that IO3- is the dominant iodine species in synthetic calcite and vaterite. Analyses of iodine K-edge extended X-ray absorption fine structure (EXAFS) data, complemented by periodic first-principles calculations at the density functional theory (DFT) levels, demonstrate that the I5+ ion of the IO3- group in calcite and vaterite is bonded by three and two additional O atoms (i.e., coordination numbers = 6 and 5), respectively, and is incorporated via the charged coupled substitution I5+ + Na+ ↔ C4+ + Ca2+, with the Na+ cation at a nearest Ca2+ site being the most energetically favorable configuration.

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

NASA Astrophysics Data System (ADS)

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

2002-06-01

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

Rotational spectroscopic study of carbonyl sulfide solvated with hydrogen molecules.

PubMed

Michaud, Julie M; Jäger, Wolfgang

2008-10-14

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

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

NASA Astrophysics Data System (ADS)

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

2016-05-01

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

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

NASA Astrophysics Data System (ADS)

Burns, Patrick

2004-12-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Mössbauer spectra of iron (III) sulfide particles

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Factors associated with serum thyroglobulin in a Ukrainian cohort exposed to iodine-131 from the accident at the Chernobyl Nuclear Plant.

PubMed

Peters, Kamau O; Tronko, Mykola; Hatch, Maureen; Oliynyk, Valeriy; Terekhova, Galyna; Pfeiffer, Ruth M; Shpak, Victor M; McConnell, Robert J; Drozdovitch, Vladimir; Little, Mark P; Zablotska, Lydia B; Mabuchi, Kiyohiko; Brenner, Alina V; Cahoon, Elizabeth K

2017-07-01

Serum thyroglobulin (Tg) is associated with the presence of thyroid disease and has been proposed as a biomarker of iodine status. Few studies have examined factors related to serum Tg in populations environmentally exposed to ionizing radiation and living in regions with endemic mild-to-moderate iodine deficiency. We screened 10,430 individuals who were living in Ukraine and under 18 years of age at the time of the 1986 Chernobyl Nuclear Power Plant accident for thyroid disease from 2001 to 2003. We estimated the percent change (PC) in serum Tg associated with demographic factors, iodine-131 thyroid dose, and indicators of thyroid structure and function using linear regression. We also examined these relationships for individuals with and without indications of thyroid abnormality. Mean and median serum Tg levels were higher among participants with abnormal thyroid structure/function. Percent change in serum Tg increased among females, smokers and with older age (p-values<0.001), and Tg increased with increasing thyroid volume, and serum thyrotropin (p-values for trend<0.001). We found no evidence of significant associations between iodine-131 thyroid dose and Tg. Serum Tg levels were inversely associated with iodized salt intake (PC=-7.90, 95% confidence interval: -12.08, -3.52), and over the range of urinary iodine concentration, the odds of having elevated serum Tg showed a U-shaped curve with elevated Tg at low and high urinary iodine concentrations. Serum Tg may be a useful indicator of population iodine status and a non-specific biomarker of structural and functional thyroid abnormalities in epidemiological studies. Copyright © 2017 Elsevier Inc. All rights reserved.

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

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

PubMed

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

2010-09-10

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

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

NASA Astrophysics Data System (ADS)

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

1990-06-01

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

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

NASA Astrophysics Data System (ADS)

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

1990-11-01

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

Effects of the iodine incorporation on the structure and physical properties of Ge-Sb-Se chalcogenide glasses

NASA Astrophysics Data System (ADS)

Wang, Yaling; Xu, Junfeng; Cheng, Hu; Chang, Fang'e.; Jian, Zengyun

2018-01-01

(100-x)(Ge23Se67Sb10)-xI (x = 0, 3, 5, 7, 10 wt%) chalcohalide glasses were prepared by the traditional melt-quenched method. The structure and physical properties were analyzed by using XRD, TMA, FTIR and Vickers hardness tester. It was found that the glass structure trends to crystallization with increase of iodine content. The values of infrared transmittance decrease from 62% to 35% in the range of 2.5-16 μm with increasing iodine content. The density decreases from 4.62 ± 0.3 g cm-3 to 4.31 ± 0.3 g cm-3, the hardness decreases from 164.9 ± 0.5 kg mm-2 to 154.6 ± 0.5 kg mm-2. The glass transition point Tg decreases from 267 °C to 205 °C, while the thermal expansion coefficient increases with iodine content.

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

NASA Astrophysics Data System (ADS)

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

2017-07-01

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

[(CH3)3NCH2CH2NH3]SnI4: a layered perovskite with quaternary/primary ammonium dications and short interlayer iodine-iodine contacts.

PubMed

Xu, Zhengtao; Mitzi, David B; Medeiros, David R

2003-03-10

The organic-inorganic hybrid [(CH(3))(3)NCH(2)CH(2)NH(3)]SnI(4) presents a layered perovskite structure, templated by an organic dication containing both a primary and a quaternary ammonium group. Due to the high charge density and small size of the organic cation, the separation of the perovskite layers is small and short iodine-iodine contacts of 4.19 A are formed between the layers. Optical thin-film measurements on this compound indicate a significant red shift of the exciton peak (630 nm) associated with the band gap, as compared with other SnI(4)(2)(-)-based layered perovskite structures.

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

PubMed

Sojka, Zbigniew; Pietrzyk, Piotr

2004-05-01

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

A comparison of the virucidal properties of chlorine, chlorine dioxide, bromine chloride and iodine.

PubMed Central

Taylor, G. R.; Butler, M.

1982-01-01

Chlorine dioxide, bromine chloride and iodine were compared with chlorine as virucidal agents. Under optimal conditions all disinfectants were effective at low concentrations, but each disinfectant responded differently to acidity and alkalinity. Disinfection by chlorine was impaired by the presence of ammonia, but the other disinfectants retained much of their potency. Disinfection of poliovirus by iodine resulted in structural changes in the virions as seen by electron micrroscopy, but the other disinfectants were able to inactivate poliovirus without causing any apparent structural changes. Images Plate 1 PMID:6290566

Retrospective reconstruction of Iodine-131 distribution through the analysis of Iodine-129

NASA Astrophysics Data System (ADS)

Matsuzaki, Hiroyuki; Muramatsu, Yasuyuki; Ohno, Takeshi; Mao, Wei

2017-09-01

Iodine-131 distribution released from the Fukushima Dai-ichi Nuclear Power Plant accident was reconstructed through the iodine-129 measurements. From nearly 1,000 surface soil samples iodine was extracted by the pyro hydrolysis method. Extracted iodine was then mixed with carrier, purified and finally collected as silver iodide. Silver iodide sample was pressed into the cathode holder and set at the ion source of the MALT facility, The University of Tokyo. The isotopic ratio 129I/127I was measured by means of Accelerator Mass Spectrometry. From 129I data obtained, 131I deposition map was constructed. There observed various fine structures in the map which could not estimated neither by the simulation nor 137Cs distribution.

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

NASA Astrophysics Data System (ADS)

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

2016-02-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

[Hygienic characteristics of the population's morbidity rate associated with iodine deficiency in the Republic of Mordovia].

PubMed

Blinov, D S; Chemova, N N; Balykova, O P; Liapina, S A; Chugunova, L A

2015-01-01

In the article there are presented the results of research on naturally conditioned insufficiency of trace elements, particularly iodine, in the Republic of Mordovia. Iodine deficiency disorders are referred to the most common non-infectious human pathology. According to WHO data, about two billion people on Earth live in conditions of in iodine deficiency. In the Russian Federation there are no areas in which the population would not be at risk for the development of iodine deficiency disorders. To these regions and the Republic of Mordovia is referred. The prevalence of diseases caused by iodine deficiency among the urban population accounted for 100-150, among rural--130-350. In some regions of endemic goiter rate reaches 800. Analysis of the morbidity rate of the population in the Republic of Mordovia, associated with the iodine deficiency, shows that in the structure of diseases related to micronutrient deficiency, by 2013 diffuse goiter plays a leading role, beingfollowed by a multi-node (endemic) goiter onward thyroiditis, subclinical hypothyroidism and hyperthyroidism. Thus, the analysis of indices of new cases of diseases associated with the iodine deficiency, allows to make the conclusion that diffuse goiter is the most significant pathology. In the structure of diseases related to the micronutrient deficiency, out of the most frequently detected iodine deficiency disorders, the greatest fraction are diffuse and multinodular goiter. The study was conducted with the support of the project, performed in the framework of the basic part of the State assignment (project 2859) and a RHSF grant.

Nagaoka's atomic model and hyperfine interactions.

PubMed

Inamura, Takashi T

2016-01-01

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

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

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

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

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

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

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

Cazzoli, Gabriele; Lattanzi, Valerio; Puzzarini, Cristina

2015-06-10

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

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

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

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

PubMed

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

2014-07-09

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

Hyperfine structure of atomic fluorine (F I)

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

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

NASA Astrophysics Data System (ADS)

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

1998-05-01

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

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

NASA Astrophysics Data System (ADS)

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

2013-07-01

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

Hyperfine Fields of 181Ta in UFe4Al8

NASA Astrophysics Data System (ADS)

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

2001-11-01

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

Muon contact hyperfine field in metals: A DFT calculation

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Iodination of insulin in aqueous and organic solvents

PubMed Central

Massaglia, A.; Rosa, U.; Rialdi, G.; Rossi, C. A.

1969-01-01

1. The iodination of insulin was studied under various experimental conditions in aqueous media and in some organic solvents, by measuring separately the uptake of iodine by the four tyrosyl groups and the relative amounts of monoiodotyrosine and di-iodotyrosine that are formed. In aqueous media from pH1 to pH9 the iodination occurs predominantly on the tyrosyl groups of the A chain. Some organic solvents increase the iodine uptake of the B-chain tyrosyl groups. Their efficacy in promoting iodination of Tyr-B-16 and Tyr-B-26 is in the order: ethylene glycol and propylene glycol≃methanol and ethanol>dioxan>8m-urea. 2. It is suggested that each of the four tyrosyl groups in insulin has a different environment: Tyr-A-14 is fully exposed to the solvent; Tyr-A-19 is sterically influenced by the environmental structure, possibly by the vicinity of a disulphide interchain bond; Tyr-B-16 is embedded into a non-polar area whose stability is virtually independent of the molecular conformation; Tyr-B-26 is probably in a situation similar to Tyr-B-16 with the difference that its non-polar environment depends on the preservation of the native structure. PMID:5346365

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

NASA Astrophysics Data System (ADS)

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

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

Full hyperfine structure analysis of singly ionized molybdenum

NASA Astrophysics Data System (ADS)

Bouazza, Safa

2017-03-01

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

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

PubMed

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

2015-05-07

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

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

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

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

PubMed

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

2017-05-16

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

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

PubMed Central

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

2017-01-01

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

Magnetic interactions in NiO at ultrahigh pressure

DOE PAGES

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

2016-05-24

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

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

NASA Astrophysics Data System (ADS)

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

2014-03-01

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

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

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

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

1988-04-19

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

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

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

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

2009-01-01

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

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

PubMed

Kim, Eunsook; Yamamoto, Satoshi

2004-02-15

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

Nagaoka’s atomic model and hyperfine interactions

PubMed Central

INAMURA, Takashi T.

2016-01-01

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

Toward laser cooling and trapping lanthanum ions

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

Crystal structure of the non-stoichiometric argyrodite compound Ag 7- xGeSe 5I 1- x ( x=0.31). A highly disordered silver superionic conducting material

NASA Astrophysics Data System (ADS)

Belin, Renaud; Aldon, Laurent; Zerouale, Abdel; Belin, Claude; Ribes, Michel

2001-03-01

Single crystals of the Ag 6.69GeSe 5I 0.69 phase have been obtained by iodine transport of the iodine-partially substituted stoichiometric argyrodite compound Ag 7GeSe 5I. This phase crystallizes in the cubic space group F4¯3 m (argyrodite γ-phase, a=10.921(2) Å at -100°C, a=10.972(3) Å at 25°C, Z=4). It is highly disordered both at anion and cation sites. Crystal structure refinements were completed by an anharmonic Gram-Charlier development of the atomic displacement factors of iodine and silver atoms. The structure of Ag 6.69GeSe 5I 0.69 was determined at -100°C and +25°C and was refined to R( F) values of 5.80 and 6.51%, respectively. Both iodine and selenium (Se1) anions have been found disordered and iodine is slightly defective on its crystallographic site. This is correlated to the disorder observed for the two Ag1 and Ag2 cations that provides this material with superionic conducting properties. Analysis of the joint probability density function allowed the visualization of the Ag + diffusion paths within the anionic framework.

A new study of iodine complexes of oxidized gum arabic: An interaction between iodine monochloride and aldehyde groups.

PubMed

Ali, Akbar; Ganie, Showkat Ali; Mazumdar, Nasreen

2018-01-15

Gum arabic, a plant polysaccharide was oxidized with periodate to produce aldehyde groups by the cleavage of diols present in the sugar units. The oxidized gum was then iodinated with iodine monochloride (ICl) and the interaction between electrophilic iodine, I + and reactive carbonyl groups of the modified gum was studied.Results of titrimetric estimation performed to determine the extent of oxidation and aldehyde content in the oxidized gum showed that degree of oxidation ranged between 19.68-50.19% which was observed to increase with periodate concentration; the corresponding aldehyde content was calculated to be 5.15-40.42%. Different strengths of ICl were used to iodinate the oxidized gum and the iodine content of the complexes varied from 6.11-11.72% as determined by iodometric titration. Structure elucidation of the iodine complexes conclusively established the attachment of ICl molecules to CHO groups. A reaction scheme has been proposed suggesting an electrophilic addition of the reagent to the aldehyde groups, a mechanism that was also supported by iodide ion release studies. Copyright © 2017 Elsevier Ltd. All rights reserved.

ICP-MS measurement of iodine diffusion in IG-110 graphite for HTGR/VHTR

NASA Astrophysics Data System (ADS)

Carter, L. M.; Brockman, J. D.; Robertson, J. D.; Loyalka, S. K.

2016-05-01

Graphite functions as a structural material and as a barrier to fission product release in HTGR/VHTR designs, and elucidation of transport parameters for fission products in reactor-grade graphite is thus required for reactor source terms calculations. We measured iodine diffusion in spheres of IG-110 graphite using a release method based on Fickain diffusion kinetics. Two sources of iodine were loaded into the graphite spheres; molecular iodine (I2) and cesium iodide (CsI). Measurements of the diffusion coefficient were made over a temperature range of 873-1293 K. We have obtained the following Arrhenius expressions for iodine diffusion:DI , CsI infused =(6 ×10-12 2/s) exp(30,000 J/mol RT) And,DI , I2 infused =(4 ×10-10 m2/s) exp(-11,000 J/mol RT ) The results indicate that iodine diffusion in IG-110 graphite is not well-described by Fickan diffusion kinetics. To our knowledge, these are the first measurements of iodine diffusion in IG-110 graphite.

Low cost iodine intercalated graphene for fuel cells electrodes

NASA Astrophysics Data System (ADS)

Marinoiu, Adriana; Raceanu, Mircea; Carcadea, Elena; Varlam, Mihai; Stefanescu, Ioan

2017-12-01

On the theoretical predictions, we report the synthesis of iodine intercalated graphene for proton exchange membrane fuel cells (PEMFCs) applications. The structure and morphology of the samples were characterized by X-ray photoelectron spectroscopy (XPS) analysis, specific surface area by BET method, Raman investigations. The presence of elemental iodine in the form of triiodide and pentaiodide was validated, suggesting that iodine was trapped between graphene layers, leading to interactions with C atoms. The electrochemical performances of iodinated graphenes were tested and compared with a typical PEMFC configuration, containing different Pt/C loading (0.4 and 0.2 mg cm-2). If iodinated graphene is included as microporous layer, the electrochemical performances of the fuel cell are higher in terms of power density than the typical fuel cell. Iodine-doped graphenes have been successfully obtained by simple and cost effective synthetic strategy and demonstrated new insights for designing of a high performance metal-free ORR catalyst by a scalable technique.

Iodine imaging using spectral analysis. [radiography for visualization of small blood vessels

NASA Technical Reports Server (NTRS)

Macovski, A.

1978-01-01

Existing radiographic imaging systems provide images which represent an integration or averaging over the energy spectrum. In order to provide noninvasive angiography it is necessary to image the relatively small amounts of iodine which are available following an intravenous administration. This is accomplished by making use of the special spectral characteristics of iodine. Two methods will be presented. One involves a special grating for encoding the iodine information in the form of a fine line pattern. This is subsequently decoded to provide images of iodinated structures which are otherwise almost invisible. The second method utilizes a scanned X-ray beam which is rapidly switched in the high energy region. In this region, iodine experiences significant variations in the attenuation coefficient while bone and soft tissue do not. An efficient and accurate X-ray detector can be used with scanned X-ray beams. This provides a high degree of sensitivity enabling the visualization of small vessels containing relatively dilute iodine.

Electron and nuclear spin interactions in the optical spectra of single GaAs quantum dots.

PubMed

Gammon, D; Efros, A L; Kennedy, T A; Rosen, M; Katzer, D S; Park, D; Brown, S W; Korenev, V L; Merkulov, I A

2001-05-28

Fine and hyperfine splittings arising from electron, hole, and nuclear spin interactions in the magneto-optical spectra of individual localized excitons are studied. We explain the magnetic field dependence of the energy splitting through competition between Zeeman, exchange, and hyperfine interactions. An unexpectedly small hyperfine contribution to the splitting close to zero applied field is described well by the interplay between fluctuations of the hyperfine field experienced by the nuclear spin and nuclear dipole/dipole interactions.

Mössbauer studies of iron hydride at high pressure

NASA Astrophysics Data System (ADS)

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

1991-07-01

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

Targeted Gold Nanoparticle Contrast Agent for Digital Breast Tomosynthesis and Computed Tomography

DTIC Science & Technology

2011-03-01

injection series was repeated with an iodinated contrast agent, Omnipaque 320 (320 mg I/mL). Iodine enhancement was observed immediately post-injection...shape, size, growth rate, and expression level of cell-surface markers. Today, the most commonly used x-ray contrast agents are iodine-based...structural and radiographic properties of the AuNP. (iii) Evaluate the in vivo effect of the nanoparticles: tumor- enhancement , biodistribution, and

Electrical and Nonlinear Optical Studies of Specific Organic Molecular and Nonconjugated Conductive Polymeric Systems

NASA Astrophysics Data System (ADS)

Narayanan, Ananthakrishnan

In this research, structural, electrical and nonlinear optical characteristics of: (a) single crystal films involving a noncentrosymmetric molecule DAST and a laser dye IR125 and (b) specific nonconjugated conducting polymers including poly(beta-pinene) and polynorbornene have been studied. 4'-dimethylamino-N-methyl-4-stilbazolium tosylate (DAST) is a well known second order nonlinear optical material. This material has exceptionally high electro-optic coefficients, high thermal stability and ultrafast response time. In this work single crystal films involving a combination of DAST and IR125 have been prepared using modified shear method and the films have been characterized using polarized optical microscopy, X-ray diffraction, polarization dependent optical absorption and photoluminescence spectroscopy. The electro-optic coefficient of these films measured at 633nm was found to be 300pm/V. Since IR-125 has a strong absorption band from 500nm to 800nm, these films are promising for various applications in nonlinear optics at longer wavelength and for light emission. Nonconjugated conducting polymers are a class of polymers that have at least one double bond in their repeat units. 1,4-cis polyisoprene, polyalloocimene, styrene butadiene rubber, poly(ethylenepyrrolediyl) derivatives, and poly(beta-pinene) are some of the well known examples of nonconjugated conducting polymers. In this work, polynorborne, a new addition to the class of nonconjugated conducting polymers is discussed. Like other polymers in this class, polynorbornene exhibits increase in electrical conductivity by many orders of magnitude upon doping with iodine. The maximum electrical conductivity of this material is 0.01 S/cm. As shown by using FTIR microscopy, the C=C bonds are transformed into cation radicals when polynorborne is doped. This is due to the charge-transfer from the double bond to the dopant (iodine). These materials like other nonconjugated conducting polymers have significant applications in electro-optics and photonics. Electron paramagnetic resonance measurements on poly(beta-pinene) before and after doping with iodine are reported in this work. The EPR signal of this polymer increases proportionally with the iodine concentration due to the formation of cation radicals upon doping and charge-transfer. The results agree well with the doping mechanism of nonconjugated conducting polymers discussed earlier in literature. Hyperfine splitting in heavily doped polymers is observed due to the reduced distance between the cation radical and the iodine anion. Off-resonant electro-optic measurements in doped poly(beta-pinene) at 790nm, 800nm, 810nm and 1.55microm using field-induced birefringence technique have been studied. The results show that this material exhibits the highest cubic nonlinearities of all known materials. The Kerr coefficient measured at 1.55microm is 1.6x10-10 m/V2 which is about 30 times higher than that of conjugated polymers. Results of two photon measurements in this doped polymer using pump-probe technique with a pulsed, mode-locked (150 fs pulses) beam from a Ti-Sapphire laser are reported. The measured value of alpha2 at 790 nm and 795 nm were found to be 2.28+/-0.1 cm/MW and 2.5+/-0.1 cm/MW respectively. The data confirms that the nonlinearity in this material is ultrafast and electronic in nature. Such large nonlinearities in these materials are attributed the charge confinement in these materials in a sub-nanometer domain (upon doping) resulting in a metal-like quantum dot structure. Photovoltaic measurements in a composite involving poly(beta-pinene) and C60 are discussed. This is the first time a nonconjugated conducting polymer based photovoltaic cell has been fabricated. A composite involving 4% C60 by weight produced a photovoltage of 280mV for an incident light intensity of 6mW/sq.cm. These low cost devices have applications in solar cells, photodetectors etc. A nonlinear optical waveguide was prepared by casting a thin film of poly(beta-pinene) on bare multi-mode optical fiber and doping it with iodine. The doped fibers were of excellent optical quality. Two-photon absorption experiments were conducted using these waveguides and large changes in transmission upto 28% was observed in 15cm long fiber. More work needs to be done to confirm this result. This is a significant step in the direction of making these materials a viable choice for ultrafast (femtosecond time-scale) optical devices. To summarize, these works included detailed investigations of structural, electrical and nonlinear optical characteristics of specific molecular crystal films and nonconjugated conducting polymers.

Thin-film chemical sensors based on electron tunneling

NASA Technical Reports Server (NTRS)

Khanna, S. K.; Lambe, J.; Leduc, H. G.; Thakoor, A. P.

1985-01-01

The physical mechanisms underlying a novel chemical sensor based on electron tunneling in metal-insulator-metal (MIM) tunnel junctions were studied. Chemical sensors based on electron tunneling were shown to be sensitive to a variety of substances that include iodine, mercury, bismuth, ethylenedibromide, and ethylenedichloride. A sensitivity of 13 parts per billion of iodine dissolved in hexane was demonstrated. The physical mechanisms involved in the chemical sensitivity of these devices were determined to be the chemical alteration of the surface electronic structure of the top metal electrode in the MIM structure. In addition, electroreflectance spectroscopy (ERS) was studied as a complementary surface-sensitive technique. ERS was shown to be sensitive to both iodine and mercury. Electrolyte electroreflectance and solid-state MIM electroreflectance revealed qualitatively the same chemical response. A modified thin-film structure was also studied in which a chemically active layer was introduced at the top Metal-Insulator interface of the MIM devices. Cobalt phthalocyanine was used for the chemically active layer in this study. Devices modified in this way were shown to be sensitive to iodine and nitrogen dioxide. The chemical sensitivity of the modified structure was due to conductance changes in the active layer.

High resolution microendoscopy with structured illumination and Lugol's iodine staining for evaluation of breast cancer architecture

NASA Astrophysics Data System (ADS)

Dobbs, Jessica; Kyrish, Matthew; Krishnamurthy, Savitri; Grant, Benjamin; Kuerer, Henry; Yang, Wei; Tkaczyk, Tomasz; Richards-Kortum, Rebecca

2016-03-01

Intraoperative margin assessment to evaluate resected tissue margins for neoplastic tissue is performed to prevent reoperations following breast-conserving surgery. High resolution microendoscopy (HRME) can rapidly acquire images of fresh tissue specimens, but is limited by low image contrast in tissues with high optical scattering. In this study we evaluated two techniques to reduce out-of-focus light: HRME image acquisition with structured illumination (SI-HRME) and topical application of Lugol's Iodine. Fresh breast tissue specimens from 19 patients were stained with proflavine alone or Lugol's Iodine and proflavine. Images of tissue specimens were acquired using a confocal microscope and an HRME system with and without structured illumination. Images were evaluated based on visual and quantitative assessment of image contrast. The highest mean contrast was measured in confocal images stained with proflavine. Contrast was significantly lower in HRME images stained with proflavine; however, incorporation of structured illumination significantly increased contrast in HRME images to levels comparable to that in confocal images. The addition of Lugol's Iodine did not increase mean contrast significantly for HRME or SI-HRME images. These findings suggest that structured illumination could potentially be used to increase contrast in HRME images of breast tissue for rapid image acquisition.

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

NASA Astrophysics Data System (ADS)

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

2011-12-01

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

Observation of the hyperfine spectrum of antihydrogen.

PubMed

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

2017-08-02

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

Observation of the hyperfine spectrum of antihydrogen

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

Age and speciation of iodine in groundwater and mudstones of the Horonobe area, Hokkaido, Japan: Implications for the origin and migration of iodine during basin evolution

NASA Astrophysics Data System (ADS)

Togo, Yoko S.; Takahashi, Yoshio; Amano, Yuki; Matsuzaki, Hiroyuki; Suzuki, Yohey; Terada, Yasuko; Muramatsu, Yasuyuki; Ito, Kazumasa; Iwatsuki, Teruki

2016-10-01

This paper reports the concentration, speciation and isotope ratio (129I/127I) of iodine from both groundwater and host rocks in the Horonobe area, northern Hokkaido, Japan, to clarify the origin and migration of iodine in sedimentary rocks. Cretaceous to Quaternary sedimentary rocks deposited nearly horizontally in Tenpoku Basin and in the Horonobe area were uplifted above sea level during active tectonics to form folds and faults in the Quaternary. Samples were collected from the Pliocene Koetoi and late Miocene Wakkanai formations (Fms), which include diatomaceous and siliceous mudstones. The iodine concentration in groundwater, up to 270 μmol/L, is significantly higher than that of seawater, with the iodine enrichment factor relative to seawater reaching 800-1500. The iodine concentration in the rocks decreases from the Koetoi to Wakkanai Fms, suggesting that iodine was released into the water from the rocks of deeper formations. The iodine concentration in the rocks is sufficiently high for forming iodine-rich groundwater as found in this area. X-ray absorption near edge structure (XANES) analysis shows that iodine exists as organic iodine and iodide (I-) in host rocks, whereas it exists mainly as I- in groundwater. The isotope ratio is nearly constant for iodine in the groundwater, at [0.11-0.23] × 10-12, and it is higher for iodine in rocks, at [0.29-1.1] × 10-12, giving iodine ages of 42-60 Ma and 7-38 Ma, respectively. Some iodine in groundwater must have originated from Paleogene and even late Cretaceous Fms, which are also considered as possible sources of oil and gas, in view of the old iodine ages of the groundwater. The iodine ages of the rocks are older than the depositional ages, implying that the rocks adsorbed some iodine from groundwater, which was sourced from greater depths. The iodine concentration in groundwater decreases with decreasing chlorine concentration due to mixing of iodine-rich connate water and meteoric water. A likely scenario is that iodine-rich brine formed during the long-term basin evolution from the Cretaceous to Quaternary and that this brine was diluted by mixing with meteoric water during uplifting and denudation of the area.

[Distribution iodine deficiency diseases in coastal areas depending on geochemical conditions].

PubMed

Kiku, P F; Andryukov, B G

2014-01-01

In the Primorsky Krai there was performed a population ecological and hygienic analysis of the relationship between the content of chemical elements in the soil and thyroid morbidity in the population of the region. The assessment of the prevalence of iodine deficiency and iodine deficiency diseases was carried out on the basis of the impact of the priority environmental toxic (strontium, nickel, cadmium, lead, arsenic, tin) and essential (nickel, iron, germanium, molybdenum, zinc, selenium) trace elements on the level of iodine deficiency diseases. The level of thyroid pathology in the territory of Primorye was established to be the highest one in areas characterized by the severe iodine deficiency (Northwest geochemical zones), where the structure of thyroid diseases is presented mainly by diffuse nontoxic goiter. Thyroid diseases associated with iodine deficiency in the population of different age groups are the result of multiple and combined imbalance of trace elements, which causes a relative (secondary) iodine deficiency. Thyroid disease in Primorye are environmentally caused diseases of technogenic origin, they are a consequence of the relative iodine deficiency, when on the background of normal iodine supply an imbalance of zinc, iron, cobalt, manganese with excess of such toxic trace elements as lead, strontium, nickel and chromium takes place. Thyroid pathology associated with iodine deficiency, along with other environmentally dependent diseases can be considered as a marker of ecological environment trouble.

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

Argence, B.; Halloin, H.; Jeannin, O.

We have developed a 532 nm iodine stabilized laser system that may be suitable for the LISA mission (Laser Interferometer Space Antenna) or other future spaceborne missions. This system is based on an externally frequency-doubled Nd:YAG laser source and uses the molecular transfer spectroscopy technique for the frequency stabilization. This technique has been optimized for LISA: compactness (less than 1.1x1.1 m{sup 2}), vacuum compatibility, ease of use and initialization, minimization of the number of active components (acousto-optic modulators are both used for frequency shifting and phase modulating the pump beam). By locking on the a{sub 10} hyperfine component of themore » R(56)32-0 transition, we find an Allan standard deviation ({sigma}) of 3x10{sup -14} at 1 s and {sigma}<2x10{sup -14} for 20 s{<=}{tau}{<=}10{sup 3} s. In terms of linear spectral density, this roughly corresponds to a stability better than 30 Hz/{radical}(Hz) between 10{sup -2} and 1 Hz with a stability decrease close to 1/f below 10 mHz.« less

Molecular hyperfine fields in organic magnetoresistance devices

NASA Astrophysics Data System (ADS)

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

2013-03-01

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

Molecular structures and thermodynamic properties of monohydrated gaseous iodine compounds: Modelling for severe accident simulation

NASA Astrophysics Data System (ADS)

Sudolská, Mária; Cantrel, Laurent; Budzák, Šimon; Černušák, Ivan

2014-03-01

Monohydrated complexes of iodine species (I, I2, HI, and HOI) have been studied by correlated ab initio calculations. The standard enthalpies of formation, Gibbs free energy and the temperature dependence of the heat capacities at constant pressure were calculated. The values obtained have been implemented in ASTEC nuclear accident simulation software to check the thermodynamic stability of hydrated iodine compounds in the reactor coolant system and in the nuclear containment building of a pressurised water reactor during a severe accident. It can be concluded that iodine complexes are thermodynamically unstable by means of positive Gibbs free energies and would be represented by trace level concentrations in severe accident conditions; thus it is well justified to only consider pure iodine species and not hydrated forms.

Ultrafast Pulse Sequencing for Fast Projective Measurements of Atomic Hyperfine Qubits

NASA Astrophysics Data System (ADS)

Ip, Michael; Ransford, Anthony; Campbell, Wesley

2015-05-01

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

Physical characterization of functionalized spider silk: electronic and sensing properties

PubMed Central

Steven, Eden; Park, Jin Gyu; Paravastu, Anant; Lopes, Elsa Branco; Brooks, James S; Englander, Ongi; Siegrist, Theo; Kaner, Papatya; Alamo, Rufina G

2011-01-01

This work explores functional, fundamental and applied aspects of naturally harvested spider silk fibers. Natural silk is a protein polymer where different amino acids control the physical properties of fibroin bundles, producing, for example, combinations of β-sheet (crystalline) and amorphous (helical) structural regions. This complexity presents opportunities for functional modification to obtain new types of material properties. Electrical conductivity is the starting point of this investigation, where the insulating nature of neat silk under ambient conditions is described first. Modification of the conductivity by humidity, exposure to polar solvents, iodine doping, pyrolization and deposition of a thin metallic film are explored next. The conductivity increases exponentially with relative humidity and/or solvent, whereas only an incremental increase occurs after iodine doping. In contrast, iodine doping, optimal at 70 °C, has a strong effect on the morphology of silk bundles (increasing their size), on the process of pyrolization (suppressing mass loss rates) and on the resulting carbonized fiber structure (that becomes more robust against bending and strain). The effects of iodine doping and other functional parameters (vacuum and thin film coating) motivated an investigation with magic angle spinning nuclear magnetic resonance (MAS-NMR) to monitor doping-induced changes in the amino acid-protein backbone signature. MAS-NMR revealed a moderate effect of iodine on the helical and β-sheet structures, and a lesser effect of gold sputtering. The effects of iodine doping were further probed by Fourier transform infrared (FTIR) spectroscopy, revealing a partial transformation of β-sheet-to-amorphous constituency. A model is proposed, based on the findings from the MAS-NMR and FTIR, which involves iodine-induced changes in the silk fibroin bundle environment that can account for the altered physical properties. Finally, proof-of-concept applications of functionalized spider silk are presented for thermoelectric (Seebeck) effects and incandescence in iodine-doped pyrolized silk fibers, and metallic conductivity and flexibility of micron-sized gold-sputtered silk fibers. In the latter case, we demonstrate the application of gold-sputtered neat spider silk to make four-terminal, flexible, ohmic contacts to organic superconductor samples. PMID:27877440

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

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

Iwasaki, Machio; Itoh, Koichi

1963-09-15

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

Development, Demonstration, and Analysis of an Integrated Iodine Hall Thruster Feed System

NASA Technical Reports Server (NTRS)

Polzin, Kurt A.; Peeples, Steven R.; Burt, Adam O.; Martin, Adam K.; Martinez, Armando; Seixal, Joao F.; Mauro, Stephanie

2016-01-01

The design of an in-space iodine-vapor-fed Hall effect thruster propellant management system is described. The solid-iodine propellant tank has unique issues associated with the microgravity environment, requiring a solution where the iodine is maintained in intimate thermal contact with the heated tank walls. The flow control valves required alterations from earlier iterations to survive for extended periods of time in the corrosive iodine-vapor environment. Materials have been selected for the entire feed system that can chemically resist the iodine vapor, with the design now featuring Hastelloy or Inconel for almost all the wetted components. An integrated iodine feed system/Hall thruster demonstration unit was fabricated and tested, with all control being handled by an onboard electronics card specifically designed to operate the feed system. Structural analysis shows that the feed system can survive launch loads after the implementation of some minor reinforcement. Flow modeling, while still requiring significant additional validation, is presented to show its potential in capturing the behavior of components in this low-flow, low-pressure system.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

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

NASA Astrophysics Data System (ADS)

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

2006-11-01

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

Electronic structure and magnetic properties of dilute U impurities in metals

NASA Astrophysics Data System (ADS)

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

2016-05-01

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

Charge radii and electromagnetic moments of At-211195

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

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

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

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

2015-12-28

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

Iodine(III)-Mediated Selective Intermolecular C-H Amination for the Chemical Diversification of Tryptamines.

PubMed

Bosnidou, Alexandra E; Millán, Alba; Ceballos, Javier; Martínez, Claudio; Muñiz, Kilian

2016-08-05

Defined hypervalent iodine reagents of the general structure PhI[N(SO2R)(SO2R')]2 promote the selective direct C-H-amination of the indole core of various tryptamines. Starting from a general C2-amination strategy, subsequent transformations enable a variety of site-selective functionalizations, which proceed with noteworthy high chemoselectivity and provide an overall access to structurally diversified products.

Prevalence of goitre and urinary iodine status of primary-school children in Lesotho.

PubMed Central

Sebotsa, Masekonyela Linono Damane; Dannhauser, Andre; Jooste, Pieter L.; Joubert, Gina

2003-01-01

OBJECTIVE: To estimate the prevalence of goitre, urinary iodine status, coverage of supplementation of iodized oil capsules, and current use of iodized salt in children in Lesotho. METHODS: Cross-sectional study of children from 50 primary schools in Lesotho. Thyroid glands of children aged 8-12 years were measured by palpation and graded according to the WHO, UNICEF, and the International Council for the Control of Iodine Deficiency's (ICCIDD) joint criteria. The use of iodized oil capsules was determined by a structured questionnaire and verified with the children's health booklets. Iodine content of household salt samples was analysed. Casual urine samples were analysed for urinary iodine. FINDINGS: Median urinary iodine concentrations of 26.3 microg/l (range 22.3-47.9 microg/l) indicated moderate iodine deficiency. More children in the mountains than in the lowlands were severely iodine deficient (17.7% vs 1.9%). Adjusted prevalence of goitre (4.9%) increased with age, was higher in girls than boys, and ranged from 2.2% to 8.8% in the different districts; this indicated no public health problem. Overall, 94.4% of salt samples were iodized, and coverage of supplementation with iodized oil capsules was 55.1%. CONCLUSION: Mild-to-moderate iodine deficiency exists in Lesotho. Iodine deficiency was more severe in the mountains than the lowlands and is still a concern for public health. Use of iodized salt coupled with iodized oil supplementation effectively controls iodine deficiency disorders. Effective monitoring programmes would ensure the use of adequately iodized salt throughout Lesotho and serve to evaluate progress towards optimal iodine nutrition. Iodized oil capsule supplementation should continue in the mountains. PMID:12640473

Experimental and theoretical study of Co sorption in clay montmorillonites

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

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

NASA Technical Reports Server (NTRS)

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

1991-01-01

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

Spectroscopy of Vibrational States in Diatomic Iodine Molecules

NASA Astrophysics Data System (ADS)

Mulholland, Mary; Harrill, Charles H.; Smith, R. Seth

2015-04-01

This project is focused on understanding the vibrational structure of iodine, which is a homonuclear diatomic molecule. A 20 mW, 532 nm cw diode laser was used to selectively excite neutral iodine molecules to a higher energy electronic state. By performing spectroscopy on the transitions from this state to a lower energy electronic state, the data only showed those vibrational bands which connect the two electronic states. Since a number of vibrational levels are populated in the higher energy electronic state, the transitions to all of the allowed vibrational levels in the lower energy electronic state provided sufficient data to determine the vibrational structures of both states. Emission spectra were collected with an Ocean Optics USB4000 Compact CCD Spectrometer. The spectrometer had a range of 500 - 770 nm with a resolution of approximately 0.5 nm and was sensitive enough to resolve the vibrational states in diatomic iodine molecules. The results were compared to a simple harmonic oscillator model.

Iodine bonding stabilizes iodomethane in MIDAS pesticide. Theoretical study of intermolecular interactions between iodomethane and chloropicrin.

PubMed

Glaser, Rainer; Prugger, Kaitlan

2012-02-22

The results are reported of a theoretical study of iodomethane (H(3)C-I, 1) and chloropicrin (Cl(3)C-NO(2), 2), of the heterodimers 3-6 formed by aggregation of 1 and 2, and of their addition products 7 and 8 and their possible fragmentation reactions to 9-18. Mixtures of iodomethane and chloropicrin are not expected to show chemistry resulting from their reactions with each other. The structures and stabilities are discussed of the iodine-bonded molecular aggregates (IBMA) 3 and 4 and of the hydrogen- and iodine-bonded molecular aggregates (IHBMA) 5 and 6. The mixed aggregates 3-5 are bound on the free enthalpy surface relative to the homodimers of 1 and 2, and the IBMA structures 3 and 4 are most stable. This result suggests that the mixture of chloropicrin and iodomethane in the pesticide Midas is a good choice to reduce the volatility of iodomethane because of thermodynamically stabilizing iodine bonding.

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

PubMed

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

2000-12-19

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

The hyperfine excitation of OH radicals by He

NASA Astrophysics Data System (ADS)

Marinakis, Sarantos; Kalugina, Yulia; Lique, François

2016-04-01

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

Investigation of iodine dopant amount effects on dye-sensitized hierarchically structured ZnO solar cells

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

Zheng, Yan-Zhen; Research Center of the Ministry of Education for High Gravity Engineering and Technology, Beijing University of Chemical Technology, Beijing 100029; Ding, Haiyang

2014-07-01

Highlights: • The effect of I amount on the photovoltaic performance was investigated. • The enhancement in η of ZnO:I DSSCs was from 38% to 77% compared with ZnO DSSCs. • Appropriate I doping enhanced light harness and inhibited charge recombination. - Abstract: We prepare a series of iodine doped zinc oxide monodisperse aggregates (ZnO:I) with various iodine concentrations as the photoanodes of dye-sensitized solar cells (DSSCs) to study iodine dopant amount-dependent photovoltaic performance. The iodine-doped DSSCs achieve overall conversion efficiency (η) of 3.6–4.6%. The enhancement in η of ZnO:I DSSCs is from 38% to 77% as compared to undopedmore » ZnO DSSCs. The significantly enhanced η of DSSCs is found to be correlated with iodine dopant amount. The optimum iodine dopant amount is determined to be 2.3 wt% by X-ray photoelectron spectroscopy. Furthermore, the incident photon to current conversion efficiency and electrochemical impedance spectroscopy data reveal a systematic correlation between photovoltaic properties and the iodine dopant amount. The enhancement of open-circuit potential of ZnO:I cells is arising from negative shift of their flat-band potential, as demonstrated by Mott–Schottky measurement.« less

Iodine-Rich Imidazolium Iodate and Periodate Salts: En Route to Single-Based Biocidal Agents.

PubMed

He, Chunlin; Hooper, Joseph P; Shreeve, Jean'ne M

2016-12-19

Two classes of iodine-rich salts that consist of iodine-rich cations and iodate (IO 3 - ) or periodate (IO 4 - ) anions were synthesized. The synthesis of analogous I 3 O 8 - salts was more difficult because of poor solubility and hydrolytic instability. All iodine-rich salts were fully characterized by infrared, 1 H nuclear magnetic resonance, and 13 C nuclear magnetic resonance spectroscopy as well as elemental analyses. The molecular structures of compounds 15 and 24 were elucidated by X-ray single-crystal diffraction. Additionally, the heats of formation were calculated with Gaussian 03. The detonation properties and biocidal efficiency were calculated and evaluated using CHEETAH 7.

In Situ Structural Studies of the Underpotential Deposition of Copper onto an Iodine Covered Platinum Surface Using X-Ray Standing Waves

DTIC Science & Technology

1991-01-01

electrocrystallization, catalysis, and surface chemistry. In this process, submonolayer to monolayer(s) amounts of a metal can be electrodeposited on a foreign...mechanisms involving nucleation and growth processes. Although electrochemical methods are invaluable in controlling and measuring thermodynamic...obtain direct atomic structural information about metal deposits on an iodine covered Pt(IIl) surface . They found that electrodeposition occurred in a

Staging in polyacetylene-iodine conductors

NASA Astrophysics Data System (ADS)

Baughman, R. H.; Murthy, N. S.; Miller, G. G.; Shacklette, L. W.

1983-07-01

Evidence is presented for the existence of highly conducting polyacetylene complexes with structures related to high-stage graphite, as well as structures related to first-stage graphite. X-ray diffraction measurements on polyacetylene-iodine complexes indicate equatorial lines at 7.7-8.0 and 13.8-14.3 Å. The shorter spacing arises in part from a structure in which iodine-rich planes alternate with planes of polyacetylene chains. The longer spacing, which disappears upon atmospheric exposure, is consistent with a structure analogous to third-stage graphite in which dopant-rich planes are separated by three close-packed planes of polyacetylene chains. The third-stage complex can be viewed as a perturbation of the structure of undoped polyacetylene, with the region between dopant layers consisting essentially of a one unit cell thickness of the parent polymer structure. Packing calculations for this model, in which a linear column of anions (I3- and/or I5-) displaces either every chain or every other chain in the dopant-rich layer, provide an interlayer spacing which is equal to that observed. Evidence consistent with third-stage structures (with both fractional occupation and complete occupation of the dopant plane) is also found by reexamination of published sorption data, which provides slope changes at close to the calculated limiting compositions for these structures [(CHI0.056)x and (CHI0.13)x]. However, a first-stage structure with alternating dopant arrays and polymer chains in the dopant plane [for which (CHI0.13)x is calculated] provides a better explanation for the second slope change, as well as for the composition obtained under dynamic vacuum, (CHI0.14)x. These results for iodine complexes are compared with those derived for the group VA halide complexes of polyacetylene.

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

NASA Astrophysics Data System (ADS)

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

1994-01-01

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

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

NASA Astrophysics Data System (ADS)

Baituti, Bernard

2017-11-01

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

Stochastic hyperfine interactions modeling library-Version 2

NASA Astrophysics Data System (ADS)

Zacate, Matthew O.; Evenson, William E.

2016-02-01

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

Mossbauer effect in dilute iron alloys

NASA Technical Reports Server (NTRS)

Singh, J. J.

1975-01-01

The effects of variable concentration, x, of Aluminum, Germanium, and Lanthanum atoms in Iron lattice on various Mossbauer parameters was studied. Dilute binary alloys of (Fe-Al), (Fe-Ge), (Fe-Al) containing up to x = 2 a/o of the dilute constituent were prepared in the form of ingots and rolled to a thickness of 0.001 in. Mossbauer spectra of these targets were then studied in transmission geometry to measure changes in the hyperfine field, peak widths isomer shifts as well as the ratio of the intensities of peaks (1,6) to the intensities of peaks (2,5). It was shown that the concept of effective hyperfine structure field in very dilute alloys provides a useful means of studying the effects of progressively increasing the solute concentration on host lattice properties.

Internal state control of a dense sample of ultracold 23Na87Rb molecules

NASA Astrophysics Data System (ADS)

Ye, Xin; Guo, Mingyang; He, Junyu; Wang, Dajun; Quemener, Goulven; Gonzalez-Martinez, Maykel; Dulieu, Oliver

2017-04-01

We report the optimized production of ultracold 23Na87Rb molecules with completely controlled population distribution among internal states. Starting from a sample of 104 weakly bound Feshbach molecules, we achieved a hyperfine-structure-resolved STIRAP transfer to the ground state with an efficiency up to 95%. By tuning the frequency difference between the Raman lasers and applying an additional microwave signal, we realized the preparation of NaRb samples in different vibrational, rotational, and hyperfine levels. Based on this achievement, some results on molecular collisions with a range of possible loss channels will also be reported. This work was supported by the French ANR/Hong Kong RGC COPOMOL project (Grant No. A-CUHK403/13), the RGC General Research Fund (Grant No. CUHK14301815).

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

NASA Astrophysics Data System (ADS)

Werbowy, S.; Güney, C.; Windholz, L.

2016-08-01

Laser-induced fluorescence spectroscopy, using a cooled hollow cathode discharge lamp as source of ions, was used to observe the Zeeman splitting of 18 lines of La II in the wavelength range 629.6-680.9 nm, in external intermediate magnetic fields up to 800 G. The recorded hyperfine-Zeeman patterns were analyzed in detail using already known accurate hyperfine structure A- and B-constants. From the recordings the Landé gJ-factors for some levels belonging to the 5d2, 5d6s, 5d6p, 4f5d, 4f6s and 4f6p configurations of La II were determined. The obtained experimental gJ-factors are compared with earlier measurements and theoretical calculations.

Long-term migration of iodine in sedimentary rocks based on iodine speciation and 129I/127I ratio

NASA Astrophysics Data System (ADS)

Togo, Y.; Takahashi, Y.; Amano, Y.; Matsuzaki, H.; Suzuki, Y.; Muramatsu, Y.; Iwatsuki, T.

2012-12-01

[Introduction] 129I is one of the available indexes of long-term migration of groundwater solutes, because of its long half-life (15.7 million years) and low sorption characteristics. The Horonobe underground research center (Japan Atomic Energy Agency), at which are conducted research and development of fundamental techniques on geological disposal of high-level radioactive waste, is an appropriate site for natural analogue studies, because iodine concentration in groundwater is high in this area. To predict iodine behavior in natural systems, speciation of iodine is essential because of different mobility among each species. In this study, we determined iodine speciation and129I/127I isotope ratios of rock and groundwater samples to investigate long term migration of iodine. [Methods] All rock and groundwater samples were collected at Horonobe underground research center. The region is underlain mainly by Neogene to Quaternary marine sedimentary rocks, the Wakkanai Formation (Wk Fm, siliceous mudstones), and the overlying Koetoi Formation (Kt Fm, diatomaceous mudstones). Iodine species in rock samples were determined by iodine K-edge X-ray absorption near edge structure (SPring-8 BL01B1). Thin sections of rock samples were prepared, and iodine mapping were obtained by micro-XRF analysis (SPring-8 BL37XU). Iodine species (IO3-, I-, and organic I) in groundwater were separately detected by high performance liquid chromatography connected to ICP-MS. The 129I/127I ratios in groundwater and rock samples were measured by accelerator mass spectrometry (MALT, Univ. of Tokyo). Iodine in rock samples were separated by pyrohydrolysis and water extraction. [Results and discussion] Concentration of iodine in groundwater varied widely and was much higher than that of seawater showing a high correlation with that of chlorine (R2 = 0.90). Species of iodine in groundwater was mainly I-. Iodine in rock samples decreased near the boundary between Wk and Kt Fms. Iodine K-edge XANES showed that iodine in rock was a mixture of organic and inorganic iodine. According to iodine and carbon mapping in micrometer scale, iodine was accumulated locally and correlated with carbon, suggesting that iodine existed as organic iodine. The 129I/127I isotope ratios in groundwater were lower than those in rocks and almost constant at various depths, demonstrating that iodine in groundwater was released from layers deeper than co-existing rocks. According to these results, migration of iodine in this area can be expected as follows. (i) During sedimentation of Wk and Kt Fms, iodine was accumulated as organic iodine in siliceous sediments. (ii) Iodine was released as I- from the layers deeper than Wk Fm during diagenetic processes. Subsequently, iodine rich groundwater was distributed to Wk and Kt Fms due to the compaction of the layers. (iii) During uplift and denudation processes, both iodine and chlorine were diluted by meteoric water from the surface. Iodine distribution coefficient (Kd = [I concentration in rock]/[I concentration in groundwater]) of Kt Fm is higher than that in Wk Fm. Diatomaceous mudstones might be more effective than siliceous mudstones as natural barrier for 129I released from deep underground radioactive waste repository. This suggestion should be reinforced by laboratory experiments in future studies.

Detection, identification and formation of new iodinated disinfection byproducts in chlorinated saline wastewater effluents.

PubMed

Gong, Tingting; Zhang, Xiangru

2015-01-01

The use of seawater for toilet flushing introduces high levels of inorganic ions, including iodide ions, into a city's wastewater treatment systems, resulting in saline wastewater effluents. Chlorination is widely used in disinfecting wastewater effluents owing to its low cost and high efficiency. During chlorination of saline wastewater effluents, iodide may be oxidized to hypoiodous acid, which may further react with effluent organic matter to form iodinated disinfection byproducts (DBPs). Iodinated DBPs show significantly higher toxicity than their brominated and chlorinated analogues and thus have been drawing increasing concerns. In this study, polar iodinated DBPs were detected in chlorinated saline wastewater effluents using a novel precursor ion scan method. The major polar iodinated DBPs were identified and quantified, and their organic precursors and formation pathways were investigated. The formation of iodinated DBPs under different chlorine doses and contact times was also studied. The results indicated that a few polar iodinated DBPs were generated in the chlorinated saline primary effluent, but few were generated in the chlorinated saline secondary effluent. Several major polar iodinated DBPs in the chlorinated saline primary effluent were proposed with structures, among which a new group of polar iodinated DBPs, iodo-trihydroxybenzenesulfonic acids, were identified and quantified. The organic precursors of this new group of DBPs were found to be 4-hydroxybenzenesulfonic acid and 1,2,3-trihydroxybenzene, and the formation pathways of these new DBPs were tentatively proposed. Both chlorine dose and contact time affected the formation of iodinated DBPs in the chlorinated saline wastewater effluents.

Luminescent MOFs comprising mixed tritopic linkers and Cd(II)/Zn(II) nodes for selective detection of organic nitro compounds and iodine capture

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

Rachuri, Yadagiri; Bisht, Kamal Kumar; Academy of Scientific and Innovative Research

2015-03-15

Two CPs ([Cd{sub 3}(BTC){sub 2}(TIB){sub 2}(H{sub 2}O){sub 4}].(H{sub 2}O){sub 2}){sub n} (1) and ([Zn{sub 3}(BTC){sub 2}(TIB){sub 2}].(H{sub 2}O){sub 6}){sub n} (2) composed of tripodal linkers BTC (1,3,5-benzenetricarboxylate) and TIB (1,3,5-tris(imidazol-1-ylmethyl)benzene) were synthesized via solvothermal route and structurally characterized. Single crystal structural analysis reveals 1 possesses a novel 3D framework structure, whereas 2 represents a previously established compound. Owing to the d{sup 10} configuration of metal nodes and robust 3D frameworks, 1 and 2 exhibit excellent fluorescence properties which have been exploited to sense organic nitro compounds in vapor phase. Compound 1 demonstrates selective sensing of nitromethane over structurally similar methanolmore » with ca. 70 and 43% fluorescence quenching in case of former and later. Similarly, 58% fluorescence quenching was observed in case of nitrobenzene over the structurally resembling toluene for which 30% quenching was observed. Compound 2 did not show any preference for nitro compounds and exhibited comparable fluorescence quenching when exposed to the vapors of nitro or other geometrically resembling organic molecules. Furthermore, adsorption experiments revealed that 1 and 2 can uptake 2.74 and 14.14 wt% molecular iodine respectively in vapor phase which can be released in organic solvents such as hexane and acetonitrile. The maximal iodine uptake in case of 1 and 2 corresponds to 0.15 and 0.80 molecules of iodine per formula unit of respective frameworks. Comprehensive structural description, thermal stability and luminescence behavior for both CPs has also been presented. - Graphical abstract: Two 3D luminescent CPs comprising mixed tripodal ligands have been hydrothermally synthesized and structurally characterized. Iodine encapsulation capacity of synthesized CPs is evaluated and their fluorescence quenching in presence of small organic molecules is exploited for sensing of nitro organics. - Highlights: • Two 3D mixed ligand coordination polymers containing Cd and Zn center are prepared. • Crystal structure and thermal stability of synthesized CPs has been described. • Photoluminescence intensity of CPs was observed to vary in presence of organic vapors. • Photoluminescence quenching in case of Cd CP is exploited to selectively sense nitro organics. • These thermally stable robust CPs are also used for iodine adsorption.« less

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

NASA Astrophysics Data System (ADS)

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

2017-06-01

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

Electric dipole hyperfine structure of TIF

NASA Astrophysics Data System (ADS)

Hinds, Edward A.; Sandars, P. G. H.

1980-02-01

The authors have calculated the electric dipole interaction energy of the 205TI nucleus in TIF assuming a nonzero electric dipole moment dp on the proton. The result is used in the accompanying experimental paper to obtain a new value of (-1.4+/-6)×10-21 e cm for dp.

Beam maser measurements of CH3OH rotational transitions

NASA Technical Reports Server (NTRS)

Gaines, L.; Casleton, K. H.; Kukolich, S. G.

1974-01-01

Precise measurements of rotational transitions in methanol are reported that were made by means of beam maser spectrometers. No hyperfine structure was resolved at a resonance line width of 8 kHz. Accurate center frequencies for the transitions measured are useful for determining Doppler shifts for observed interstellar lines.

Atomic Spectra and the Vector Model

NASA Astrophysics Data System (ADS)

Candler, A. C.

2015-05-01

12. Displaced terms; 13. Combination of several electrons; 14. Short periods; 15. Long periods; 16. Rare earths; 17. Intensity relsations; 18. Sum rules and (jj) coupling; 19. Series limit; 20. Hyperfine structure; 21. Quadripole radiation; 22. Fluorescent crystals; Appendix 5. Key to references; Appendix 6. Bibliography; Subject index; Author index.

High-precision optical measurement of the 2S hyperfine interval in atomic hydrogen.

PubMed

Kolachevsky, N; Fischer, M; Karshenboim, S G; Hänsch, T W

2004-01-23

We have applied an optical method to the measurement of the 2S hyperfine interval in atomic hydrogen. The interval has been measured by means of two-photon spectroscopy of the 1S-2S transition on a hydrogen atomic beam shielded from external magnetic fields. The measured value of the 2S hyperfine interval is equal to 177 556 860(16) Hz and represents the most precise measurement of this interval to date. The theoretical evaluation of the specific combination of 1S and 2S hyperfine intervals D21 is in fair agreement (within 1.4 sigma) with the value for D21 deduced from our measurement.

The structure of tissue on cell culture-extracted thyroglobulin is independent of its iodine content.

PubMed

Delain, E; Aouani, A; Vignal, A; Couture-Tosi, E; Hovsépian, S; Fayet, G

1987-02-01

The major protein synthesized in vitro by the ovine thyroid cell line OVNIS 6H is the prothyroid hormone thyroglobulin. Purified from serum-free cell culture media using sucrose gradient centrifugation, the thyroglobulin dimer was analysed for iodine content and observed by electron microscopy. In their usual medium, the OVNIS 6H cells produce a very poorly iodinated thyroglobulin containing 0.05 I atom per molecule. When cultured with methimazole or propylthiouracil, two inhibitors of iodide organification, less than 0.007 I atom/molecules was found. These molecules purified from cell cultures were compared to those purified from ovine thyroid tissue containing 26 I atoms/mol. Despite large differences in iodine content, the three preparations all consist of 19 S thyroglobulin dimers with the classical ovoidal shape. The variability in size measurements remains in a 2% range for all thyroglobulin types. Consequently, no real significant variation can be found between the highly iodinated thyroglobulin isolated from tissue, and the poorly or non-iodinated thyroglobulins isolated from cells cultured with or without methimazole or propylthiouracil.

Low sintering temperature glass waste forms for sequestering radioactive iodine

DOEpatents

Nenoff, Tina M.; Krumhansl, James L.; Garino, Terry J.; Ockwig, Nathan W.

2012-09-11

Materials and methods of making low-sintering-temperature glass waste forms that sequester radioactive iodine in a strong and durable structure. First, the iodine is captured by an adsorbant, which forms an iodine-loaded material, e.g., AgI, AgI-zeolite, AgI-mordenite, Ag-silica aerogel, ZnI.sub.2, CuI, or Bi.sub.5O.sub.7I. Next, particles of the iodine-loaded material are mixed with powdered frits of low-sintering-temperature glasses (comprising various oxides of Si, B, Bi, Pb, and Zn), and then sintered at a relatively low temperature, ranging from 425.degree. C. to 550.degree. C. The sintering converts the mixed powders into a solid block of a glassy waste form, having low iodine leaching rates. The vitrified glassy waste form can contain as much as 60 wt % AgI. A preferred glass, having a sintering temperature of 500.degree. C. (below the silver iodide sublimation temperature of 500.degree. C.) was identified that contains oxides of boron, bismuth, and zinc, while containing essentially no lead or silicon.

Fluctuating hyperfine interactions: an updated computational implementation

NASA Astrophysics Data System (ADS)

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

2015-04-01

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

Theoretical studies of alkyl radicals in the NaY and HY zeolites.

PubMed

Ghandi, Khashayar; Zahariev, Federico E; Wang, Yan Alexander

2005-08-18

Interplay of quantum mechanical calculations and experimental data on hyperfine coupling constants of ethyl radical in zeolites at several temperatures was engaged to study the geometries and binding energies and to predict the temperature dependence of hyperfine splitting of a series of alkyl radicals in zeolites for the first time. The main focus is on the hyperfine interaction of alkyl radicals in the NaY and HY zeolites. The hyperfine splitting for neutral free radicals and free radical cations is predicted for different zeolite environments. This information can be used to establish the nature of the muoniated alkyl radicals in the NaY and HY zeolites via muSR experiments. The muon hyperfine coupling constants of the ethane radical cation in these zeolites are very large with relatively little dependence on temperature. It was found that the intramolecular dynamics of alkyl free radicals are only weakly affected by their strong binding to zeolites. In contrast, the substrate binding has a significant effect on their intermolecular dynamics.

Innovation and reliability of atomic standards for PTTI applications

NASA Technical Reports Server (NTRS)

Kern, R.

1981-01-01

Innovation and reliability in hyperfine frequency standards and clock systems are discussed. Hyperfine standards are defined as those precision frequency sources and clocks which use a hyperfine atomic transition for frequency control and which have realized significant commercial production and acceptance (cesium, hydrogen, and rubidium atoms). References to other systems such as thallium and ammonia are excluded since these atomic standards have not been commercially exploited in this country.

Cold Rydberg molecules

NASA Astrophysics Data System (ADS)

Raithel, Georg

2017-04-01

Cold atomic systems have opened new frontiers in atomic and molecular physics, including several types of Rydberg molecules. Three types will be reviewed. Long-range Rydberg-ground molecules, first predicted in and observed in, are formed via low-energy electron scattering of the Rydberg electron from a ground-state atom within the Rydberg atom's volume. The binding mostly arises from S- and P-wave triplet scattering. We use a Fermi model that includes S-wave and P-wave singlet and triplet scattering, the fine structure coupling of the Rydberg atom and the hyperfine structure coupling of the 5S1/2 atom (in rubidium). The hyperfine structure gives rise to mixed singlet-triplet potentials for both low-L and high-L Rydberg molecules. A classification into Hund's cases will be discussed. The talk further includes results on adiabatic potentials and adiabatic states of Rydberg-Rydberg molecules in Rb and Cs. These molecules, which have even larger bonding length than Rydberg-ground molecules, are formed via electrostatic multipole interactions. The leading interaction of neutral Rydberg-Rydberg molecules is dipole-dipole, while for ionic Rydberg molecules it is dipole-monopole. Higher-order terms are discussed. FUNDING: NSF (PHY-1506093), NNSF of China (61475123).

Comparative analysis of the heme iron electronic structure and stereochemistry in tetrameric rabbit hemoglobin and monomeric soybean leghemoglobin a using Mössbauer spectroscopy with a high velocity resolution

NASA Astrophysics Data System (ADS)

Alenkina, I. V.; Kumar, A.; Berkovsky, A. L.; Oshtrakh, M. I.

2018-02-01

A comparative study of tetrameric rabbit hemoglobin and monomeric soybean leghemoglobin a in the oxy- and deoxy-forms was carried out using 57Fe Mössbauer spectroscopy with a high velocity resolution in order to analyze the heme iron electronic structure and stereochemistry in relation to the Mössbauer hyperfine parameters. The Mössbauer spectra of tetrameric rabbit hemoglobin in both forms were fitted using two quadrupole doublets related to the 57Fe in ɑ- and β-subunits. In contrast, the Mössbauer spectra of monomeric soybean leghemoglobin a were fitted using: (i) two quadrupole doublets for the oxy-form related to two conformational states of the distal His E7 imidazole ring and different hydrogen bonding of oxygen molecule in the oxy-form and (ii) using three quadrupole doublets for deoxy-form related to three conformational states of the proximal His F8 imidazole ring. Small variations of Mössbauer hyperfine parameters related to small differences in the heme iron electronic structure and stereochemistry in tetrameric rabbit hemoglobin and monomeric soybean leghemoglobin a are discussed.

Hyperfine fields and anisotropy of the orbital moment in epitaxial Mn5Ge3 films studied by 55Mn NMR

NASA Astrophysics Data System (ADS)

Kalvig, R.; Jedryka, E.; Wojcik, M.; Allodi, G.; De Renzi, R.; Petit, M.; Michez, L.

2018-05-01

55Mn NMR was used to perform the atomic-scale study of the anisotropic properties of Mn5Ge3 /Ge(111) epitaxial films with thicknesses between 9 and 300 nm. The NMR spectra have been recorded as a function of strong external magnetic field applied in the film plane and perpendicular to it. Two 55Mn NMR resonances have been observed, corresponding to the two manganese sites 4 d and 6 g , in the hexagonal D 88 structure; in zero field their frequency is centered around 207.5 and 428 MHz, respectively. The anisotropy of 55Mn hyperfine fields between the hexagonal c direction and the c plane at both Mn sites was evidenced and attributed to the anisotropic term due to the unquenched Mn orbital momentum. The anisotropy of the orbital contribution to hyperfine fields was determined as 1.52 T in the 4 d site and up to 2.77 T in the 6 g site. The 4 d site reveals a quadrupolar interaction due to the strong electric field gradient: Vz z=5.3 ×1019V/m2 in this site, which is shown to be oriented along the hexagonal c axis.

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

PubMed Central

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

2015-01-01

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

Mineralogical characterization of Greda clays and monitoring of their phase transformations on thermal treatment

NASA Astrophysics Data System (ADS)

Panduro, E. Chavez; Cabrejos, J. Bravo

2010-01-01

The mineralogical characterization of two clay samples from the Central Andean Region of Peru, denominated White Greda and Red Greda, is reported. These clays contain the clay minerals mica and illite respectively. Both clays were treated thermally in an oxidising atmosphere under controlled conditions up to 1,100°C with the purpose of obtaining information about structural changes that may be useful for pottery manufacture. X-ray fluorescence was used for the elemental characterization of the samples and X-ray diffractometry was used to determine the collapse and formation of the mineral phases present in the samples caused by thermal treatment. At temperatures above 1,000°C it is observed the formation of spinel in the case of White Greda and of hematite, corundum and cristobalite in the case of Red Greda. Room temperature transmission Mössbauer spectroscopy allowed the monitoring of the variation of the hyperfine parameters with the thermal treatment temperature; In the case of the evolution of the quadruple splitting of the paramagnetic Fe3 + sites with temperature, in both clays, the analyses reproduced results such as the “camel back” curve shape, found by other workers (Wagner and Wagner, Hyperfine Interact 154:35-82, 2004; Wagner and Kyek, Hyperfine Interact 154:5-33, 2004).

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

PubMed

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

2015-11-01

Hyperfine decoupling and pulsed dynamic nuclear polarization (DNP) are promising techniques to improve high field DNP NMR. We explore experimental and theoretical considerations to implement them with magic angle spinning (MAS). Microwave field simulations using the high frequency structural simulator (HFSS) software suite are performed to characterize the inhomogeneous phase independent microwave field throughout a 198GHz MAS DNP probe. Our calculations show that a microwave power input of 17W is required to generate an average EPR nutation frequency of 0.84MHz. We also present a detailed calculation of microwave heating from the HFSS parameters and find that 7.1% of the incident microwave power contributes to dielectric sample heating. Voltage tunable gyrotron oscillators are proposed as a class of frequency agile microwave sources to generate microwave frequency sweeps required for the frequency modulated cross effect, electron spin inversions, and hyperfine decoupling. Electron spin inversions of stable organic radicals are simulated with SPINEVOLUTION using the inhomogeneous microwave fields calculated by HFSS. We calculate an electron spin inversion efficiency of 56% at a spinning frequency of 5kHz. Finally, we demonstrate gyrotron acceleration potentials required to generate swept microwave frequency profiles for the frequency modulated cross effect and electron spin inversions. Copyright © 2015 Elsevier Inc. All rights reserved.

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

PubMed

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

2018-06-07

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

The millimeter-wave spectrum of the MgH and MgD radicals

NASA Technical Reports Server (NTRS)

Ziurys, L. M.; Barclay, W. L., Jr.; Anderson, M. A.

1993-01-01

The pure rotational spectrum of MgH radical (X 2 Sigma (+)) in its ground state v = 0 and v = 1 vibrational modes has been observed in the laboratory using millimeter/submillimeter direct absorption spectroscopy. The rotational spectra of two isotopically substituted species, MgD and (Mg-26)H, have been detected as well. All six hyperfine components of the N = 0 -1 transition of MgH in its v = 0 and v = 1 states have been directly measured to an accuracy of +/-50 kHz, and the five components have been observed for (Mg-26)H. The N = 0 +/-1 and N = 1 -2 transitions of MgD have also been detected. Rotational, fine structure, and hyperfine constants were determined for all species from a nonlinear least-squared fit to the data using a 2 Sigma Hamiltonian.

Manipulation of individual hyperfine states in cold trapped molecular ions and application to HD+ frequency metrology.

PubMed

Bressel, U; Borodin, A; Shen, J; Hansen, M; Ernsting, I; Schiller, S

2012-05-04

Advanced techniques for manipulation of internal states, standard in atomic physics, are demonstrated for a charged molecular species for the first time. We address individual hyperfine states of rovibrational levels of a diatomic ion by optical excitation of individual hyperfine transitions, and achieve controlled transfer of population into a selected hyperfine state. We use molecular hydrogen ions (HD+) as a model system and employ a novel frequency-comb-based, continuous-wave 5  μm laser spectrometer. The achieved spectral resolution is the highest obtained so far in the optical domain on a molecular ion species. As a consequence, we are also able to perform the most precise test yet of the ab initio theory of a molecule.

Characterization of the hyperfine interaction of the excited D50 state of Eu3 +:Y2SiO5

NASA Astrophysics Data System (ADS)

Cruzeiro, Emmanuel Zambrini; Etesse, Jean; Tiranov, Alexey; Bourdel, Pierre-Antoine; Fröwis, Florian; Goldner, Philippe; Gisin, Nicolas; Afzelius, Mikael

2018-03-01

We characterize the europium (Eu3 +) hyperfine interaction of the excited state (D50) and determine its effective spin Hamiltonian parameters for the Zeeman and quadrupole tensors. An optical free induction decay method is used to measure all hyperfine splittings under a weak external magnetic field (up to 10 mT) for various field orientations. On the basis of the determined Hamiltonian, we discuss the possibility to predict optical transition probabilities between hyperfine levels for the F70⟷D50 transition. The obtained results provide necessary information to realize an optical quantum memory scheme which utilizes long spin coherence properties of 3 + 151Eu :Y2SiO5 material under external magnetic fields.

Sorption and transport of iodine species in sediments from the Savannah River and Hanford Sites.

PubMed

Hu, Qinhong; Zhao, Pihong; Moran, Jean E; Seaman, John C

2005-07-01

Iodine is an important element in studies of environmental protection and human health, global-scale hydrologic processes and nuclear nonproliferation. Biogeochemical cycling of iodine is complex, because iodine occurs in multiple oxidation states and as inorganic and organic species that may be hydrophilic, atmophilic, and biophilic. In this study, we applied new analytical techniques to study the sorption and transport behavior of iodine species (iodide, iodate, and 4-iodoaniline) in sediments collected at the Savannah River and Hanford Sites, where anthropogenic (129)I from prior nuclear fuel processing activities poses an environmental risk. We conducted integrated column and batch experiments to investigate the interconversion, sorption and transport of iodine species, and the sediments we examined exhibit a wide range in organic matter, clay mineralogy, soil pH, and texture. The results of our experiments illustrate complex behavior with various processes occurring, including iodate reduction, irreversible retention or mass loss of iodide, and rate-limited and nonlinear sorption. There was an appreciable iodate reduction to iodide, presumably mediated by the structural Fe(II) in some clay minerals; therefore, careful attention must be given to potential interconversion among species when interpreting the biogeochemical behavior of iodine in the environment. The different iodine species exhibited dramatically different sorption and transport behavior in three sediment samples, possessing different physico-chemical properties, collected from different depths at the Savannah River Site. Our study yielded additional insight into processes and mechanisms affecting the geochemical cycling of iodine in the environment, and provided quantitative estimates of key parameters (e.g., extent and rate of sorption) for risk assessment at these sites.

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

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

Feng, Yiquing; Roder, H.; Englander, S.W.

1990-04-10

Proton nuclear magnetic resonance assignments for reduced and oxidized equine cytochrome c show that many individual protons exhibit different chemical shifts in the two protein forms, reflecting diamagnetic shift effects due to structure change, and in addition contact and pseudocontact shifts that occur only in the paramagnetic oxidized form. To evaluate the chemical shift differences for structure change, the authors removed the pseudocontact shift contribution by a calculation based on knowledge of the electron spin g tensor. The g-tensor calculation, when repeated using only 12 available C{sub {alpha}}H proton resonances for cytochrom c from tuna, proved to be remarkably stable.more » The derived g tensor was then used together with spatial coordinates for the oxidized form to calculate the pseudocontact shift contribution to proton resonances at 400 identifiable sites throughout the protein, so that the redox-dependent chemical shift discrepancy, could be evaluated. Large residual changes in chemical shift define the Fermi contact shifts, where are found as expected to be limited to the immediate covalent structure of the heme and its ligands and to be asymmetrically distributed over the heme. The chemical shift discrepancies observed appear in the main to reflect structure-dependent diamagnetic shifts rather than hyperfine effects due to displacements in the pseudocontact shift field. Although 51 protons in 29 different residues exhibit significant chemical shift changes, the general impressions one of small structural adjustments to redox-dependent strain rather than sizeable structural displacements or rearrangements.« less

Chemical Dynamics of nano-Aluminum and Iodine Based Oxidizers

NASA Astrophysics Data System (ADS)

Little, Brian; Ridge, Claron; Overdeep, Kyle; Slizewski, Dylan; Lindsay, Michael

2017-06-01

As observed in previous studies of nanoenergetic powder composites, micro/nano-structural features such as particle morphology and/or reactant spatial distance are expected to strongly influence properties that govern the combustion behavior of energetic materials (EM). In this study, highly reactive composites containing crystalline iodine (V) oxide or iodate salts with nano-sized aluminum (nAl) were blended by two different processing techniques and then collected as a powder for characterization. Physiochemical techniques such as thermal gravimetric analysis, calorimetry, X-ray diffraction, electron microscopy, high speed photography, pressure profile analysis, temperature programmed reactions, and spectroscopy were employed to characterize these EM with emphasis on correlating the chemical reactivity with inherent structural features and variations in stoichiometry. This work is a continuation of efforts to probe the chemical dynamics of nAl-iodine based composites.

Extended calculations of energy levels, radiative properties, AJ, BJ hyperfine interaction constants, and Landé gJ-factors for nitrogen-like Ge XXVI

NASA Astrophysics Data System (ADS)

Wang, K.; Zhang, C. Y.; Jönsson, P.; Si, R.; Zhao, X. H.; Chen, Z. B.; Guo, X. L.; Chen, C. Y.; Yan, J.

2018-03-01

Employing two state-of-the-art methods, multiconfiguration Dirac-Hartree-Fock and second-order many-body perturbation theory, highly accurate calculations are performed for the lowest 272 fine-structure levels arising from the 2s22p3, 2s2p4, 2p5, 2s22p23l (l = s , p , d), 2s2p33l (l = s , p , d), and 2p43l (l = s , p , d) configurations in nitrogen-like Ge XXVI. Complete and consistent atomic data, including excitation energies, lifetimes, wavelengths, hyperfine structures, Landé gJ-factors, and E1, E2, M1, M2 line strengths, oscillator strengths, and transition rates among these 272 levels are provided. Comparisons are made between the present two data sets, as well as with other available experimental and theoretical values. The present data are accurate enough for identification and deblending of emission lines involving the n = 3 levels, and are also useful for modeling and diagnosing fusion plasmas.

Niobium hyperfine structure in crystal calcium tungstate

NASA Technical Reports Server (NTRS)

Tseng, D. L.; Kikuchi, C.

1972-01-01

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

Relativistic coupled-cluster-theory analysis of energies, hyperfine-structure constants, and dipole polarizabilities of Cd+

NASA Astrophysics Data System (ADS)

Li, Cheng-Bin; Yu, Yan-Mei; Sahoo, B. K.

2018-02-01

Roles of electron correlation effects in the determination of attachment energies, magnetic-dipole hyperfine-structure constants, and electric-dipole (E 1 ) matrix elements of the low-lying states in the singly charged cadmium ion (Cd+) have been analyzed. We employ the singles and doubles approximated relativistic coupled-cluster (RCC) method to calculate these properties. Intermediate results from the Dirac-Hartree-Fock approximation,the second-order many-body perturbation theory, and considering only the linear terms of the RCC method are given to demonstrate propagation of electron correlation effects in this ion. Contributions from important RCC terms are also given to highlight the importance of various correlation effects in the evaluation of these properties. At the end, we also determine E 1 polarizabilities (αE 1) of the ground and 5 p 2P1 /2 ;3 /2 states of Cd+ in the ab initio approach. We estimate them again by replacing some of the E 1 matrix elements and energies from the measurements to reduce their uncertainties so that they can be used in the high-precision experiments of this ion.

Determination of the binding energies of the np Rydberg states of H{sub 2}, HD, and D{sub 2} from high-resolution spectroscopic data by multichannel quantum-defect theory

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

Sprecher, Daniel; Merkt, Frédéric, E-mail: frederic.merkt@phys.chem.ethz.ch; Jungen, Christian

2014-03-14

Multichannel quantum-defect theory (MQDT) is used to calculate the electron binding energies of np Rydberg states of H{sub 2}, HD, and D{sub 2} around n = 60 at an accuracy of better than 0.5 MHz. The theory includes the effects of rovibronic channel interactions and the hyperfine structure, and has been extended to the calculation of the asymmetric hyperfine structure of Rydberg states of a heteronuclear diatomic molecule (HD). Starting values for the eigenquantum-defect parameters of MQDT were extracted from ab initio potential-energy functions for the low-lying p Rydberg states of molecular hydrogen and subsequently refined in a global weighted fitmore » to available experimental data on the singlet and triplet Rydberg states of H{sub 2} and D{sub 2}. The electron binding energies of high-np Rydberg states derived in this work represent important quantities for future determinations of the adiabatic ionization energies of H{sub 2}, HD, and D{sub 2} at sub-MHz accuracy.« less

Theoretical research on the spin-Hamiltonian parameters of the rhombic W5+ centers in CaWO4:Y3+ crystal

NASA Astrophysics Data System (ADS)

Mei, Yang; Wei, Cheng-Fu; Zheng, Wen-Chen

2016-02-01

Detailed theoretical calculations for the spin-Hamiltonian parameters (g factors gi and hyperfine structure constants Ai, where i=x, y, z) of the rhombic W5+ center in CaWO4:Y3+ crystal are performed by using the high-order perturbation formulas for d1 ions in rhombic tetrahedral clusters with the ground state |dz2>. These formulas consist of the contributions from two mechanisms, the crystal-field (CF) mechanism connected with CF excited states in the vastly-used CF theory and the frequently-neglected charge-transfer (CT) mechanism related to CT excited states. The calculated results agree well with the experimental values. The calculations indicate that for W5+ ion (or other high valence state dn ions) in crystals, the model calculations of spin-Hamiltonian parameters should take both the CF and CT mechanisms into account. The signs of hyperfine structure constants Ai are suggested and the forming (or defect model) of rhombic W5+ center in CaWO4:Y3+ crystal is confirmed from the calculations.

Hyperfine Fields in Nanocrystalline Fe0.48Al0.52

NASA Astrophysics Data System (ADS)

Szymański, K.; Satuła, D.; Dobrzyński, L.; Voronina, E.; Yelsukov, E. P.

2004-12-01

Mössbauer measurements with circularly polarized radiation were performed on a nanocrystalline, disordered Fe48Al52 alloy. The analysis of the data for various polarization states resulted in the characterization of the hyperfine magnetic field distribution and the dependence of the average z-component of hyperfine field on the chemical environment. An increasing number of Al in the first coordination shell causes not only a decrease of magnetic moments but also introduces noncollinearity.

Luminescent MOFs comprising mixed tritopic linkers and Cd(II)/Zn(II) nodes for selective detection of organic nitro compounds and iodine capture

NASA Astrophysics Data System (ADS)

Rachuri, Yadagiri; Bisht, Kamal Kumar; Parmar, Bhavesh; Suresh, Eringathodi

2015-03-01

Two CPs {[Cd3(BTC)2(TIB)2(H2O)4].(H2O)2}n (1) and {[Zn3(BTC)2(TIB)2].(H2O)6}n (2) composed of tripodal linkers BTC (1,3,5-benzenetricarboxylate) and TIB (1,3,5-tris(imidazol-1-ylmethyl)benzene) were synthesized via solvothermal route and structurally characterized. Single crystal structural analysis reveals 1 possesses a novel 3D framework structure, whereas 2 represents a previously established compound. Owing to the d10 configuration of metal nodes and robust 3D frameworks, 1 and 2 exhibit excellent fluorescence properties which have been exploited to sense organic nitro compounds in vapor phase. Compound 1 demonstrates selective sensing of nitromethane over structurally similar methanol with ca. 70 and 43% fluorescence quenching in case of former and later. Similarly, 58% fluorescence quenching was observed in case of nitrobenzene over the structurally resembling toluene for which 30% quenching was observed. Compound 2 did not show any preference for nitro compounds and exhibited comparable fluorescence quenching when exposed to the vapors of nitro or other geometrically resembling organic molecules. Furthermore, adsorption experiments revealed that 1 and 2 can uptake 2.74 and 14.14 wt% molecular iodine respectively in vapor phase which can be released in organic solvents such as hexane and acetonitrile. The maximal iodine uptake in case of 1 and 2 corresponds to 0.15 and 0.80 molecules of iodine per formula unit of respective frameworks. Comprehensive structural description, thermal stability and luminescence behavior for both CPs has also been presented.

Electron paramagnetic resonance of a 10B-containing heterocyclic radical

NASA Astrophysics Data System (ADS)

Eaton, Sandra S.; Ngendahimana, Thacien; Eaton, Gareth R.; Jupp, Andrew R.; Stephan, Douglas W.

2018-05-01

Electron paramagnetic resonance measurements for a 10B-containing heterocyclic phenanthrenedione radical, (C6F5)2B(O2C14H8), were made at X-band in 9:1 toluene:dichloromethane from 10 to 293 K and in toluene from 180 to 293 K. In well-deoxygenated 0.1 mM toluene solution at room temperature hyperfine couplings to 10B, four pairs of protons and five pairs of fluorines contribute to a continuous wave spectrum with many resolved lines. Hyperfine couplings were adjusted to provide the best fit for spectra of the radical enriched in 10B and the analogous radical synthesized with 10,11B in natural abundance, resulting in small refinements of the hyperfine coupling constants previously reported for the natural abundance sample. Electron spin relaxation rates at temperatures between 15 and 293 K were similar for samples containing 10B and natural isotope abundance. Analysis of electron spin echo envelope modulation and hyperfine correlation spectroscopy data at 80 K found Axx = -7.5 ± 0.3, Ayy = -8.5 ± 0.3, and Azz = -10.8 ± 0.3 MHz for 11B, which indicates small spin density on the boron. The spin echo and hyperfine spectroscopy data for the 10B -containing radical are consistent with the factor of 2.99 smaller hyperfine values for 10B than for 11B.

Molecular environment of stable iodine and radioiodine (129I) in natural organic matter: Evidence inferred from NMR and binding experiments at environmentally relevant concentrations

NASA Astrophysics Data System (ADS)

Xu, Chen; Zhong, Junyan; Hatcher, Patrick G.; Zhang, Saijin; Li, Hsiu-Ping; Ho, Yi-Fang; Schwehr, Kathleen A.; Kaplan, Daniel I.; Roberts, Kimberly A.; Brinkmeyer, Robin; Yeager, Chris M.; Santschi, Peter H.

2012-11-01

129I is a major by-product of nuclear fission and had become one of the major radiation risk drivers at Department of Energy (DOE) sites. 129I is present at elevated levels in the surface soils of the Savannah River Site (SRS) F-Area and was found to be bound predominantly to soil organic matter (SOM). Naturally bound 127I and 129I to sequentially extracted humic acids (HAs), fulvic acids (FAs) and a water extractable colloid (WEC) were measured in a 129I-contaminated wetland surface soil located on the SRS. WEC is a predominantly colloidal organic fraction obtained from soil re-suspension experiments to mimic the fraction that may be released during groundwater exfiltration, storm water or surface runoff events. For the first time, NMR techniques were applied to infer the molecular environment of naturally occurring stable iodine and radioiodine binding to SOM. Iodine uptake partitioning coefficients (Kd) by these SOM samples at ambient iodine concentrations were also measured and related to quantitative structural analyses by 13C DPMAS NMR and solution state 1H NMR on the eight humic acid fractions. By assessing the molecular environment of iodine, it was found that it was closely associated with the aromatic regions containing esterified products of phenolic and formic acids or other aliphatic carboxylic acids, amide functionalities, quinone-like structures activated by electron-donating groups (e.g., NH2), or a hemicellulose-lignin-like complex with phenyl-glycosidic linkages. However, FAs and WEC contained much greater concentrations of 127I or 129I than HAs. The contrasting radioiodine contents among the three different types of SOM (HAs, FAs and WEC) suggest that the iodine binding environment cannot be explained solely by the difference in the amount of their reactive binding sites. Instead, indirect evidence indicates that the macro-molecular conformation, such as the hydrophobic aliphatic periphery hindering the active aromatic cores and the hydrophilic polysaccharides favoring the access by hydrophilic iodine species, also influences iodine-SOM interactions.

Chemical, Structural, and Microstructural Changes in Metallic and Silicon-Based Coating Materials Exposed to Iodine Vapor

NASA Technical Reports Server (NTRS)

Costa, Gustavo C. C.; Benavides, Gabriel F.; Smith, Timothy D.

2017-01-01

The chemical, structural and microstructural behavior of steels (304, 316 and A36), titanium-aluminum alloy (Ti-Al, (6Al-4V)), aluminum-magnesium alloy (Al-Mg, 6061), and coatings (Silcolloy and Dursan (SilcoTek Corporation)) were probed after exposure to iodine laminar flow. Exposures were carried out in a custom-built Iodine Vapor RIG (IVR) at 300 degrees C to an iodine laminar vapor flow of 1 mg min(exp. -1), carried by 145 mL-min(exp. -1) argon gas, for 5, 15 and 30 days. Samples were characterized before and after the experiment by gravimetric analysis, X-ray diffraction (XRD) and cross section electron microscopy analysis coupled with energy dispersive X-ray spectroscopy (EDS). All steels exposed for 30 days formed scales consisting mainly of metal (Cr, Fe, Ni) oxides showing different chemistry, microstructure and crystalline phases. Elemental iodine was only detected by EDS analysis in the scales of stainless steels 304 and 316. After 30 days, the Ti-Al exhibited no detectable scale, suggesting only a very thin film was formed. A scale consisting mainly of aluminum, iodine, and oxygen formed on the Al-Mg sample exposed to 30 days. Some pockets rich in magnesium, iodine and oxygen also formed in this Al-Mg alloy. Stainless steel 316, low carbon steel A36 and Ti-Al alloy coated with Silcolloy and stainless steel 304 coated with Dursan that were exposed for 30 days exhibited no oxidation. Stainless steel 304 coated with Silcolloy exposed for 30 days did not exhibit corrosion although the sample gained weight and the coating exhibited expansion. The weight gain per area performance of the materials exposed in iodine lamina flow containing oxygen at impurity level for 10, 15 and 30 days are reported from the lowest to the highest weight gain per area as follows: Steels: Less than 316 less than 304 less than A36; Ti-Al-Mg based alloys: Al-Mg less than Ti-Al: Considering the experimental uncertainties, no weight change was observed for Stainless steel 316, low carbon steel A36 and Ti-Al alloy coated with Silcolloy and stainless steel 304 coated with Dursan. The corrosion of the alloys is catalyzed by iodine in the presence of oxygen as impurity.

Uptake mechanism for iodine species to black carbon.

PubMed

Choung, Sungwook; Um, Wooyong; Kim, Minkyung; Kim, Min-Gyu

2013-09-17

Natural organic matter (NOM) plays an important role in determining the fate and transport of iodine species such as iodide (I(-)) and iodate (IO3(-)) in groundwater system. Although NOM exists as diverse forms in environments, prior iodine studies have mainly focused on uptake processes of iodide and iodate to humic materials. This study was conducted to determine the iodide and iodate uptake potential for a particulate NOM (i.e., black carbon [BC]). A laboratory-produced BC and commercial humic acid were used for batch experiments to compare their iodine uptake properties. The BC exhibited >100 times greater uptake capability for iodide than iodate at low pH of ~3, while iodide uptake was negligible for the humic acid. The uptake properties of both solids strongly depend on the initial iodine aqueous concentrations. After uptake reaction of iodide to the BC, X-ray absorption fine structure spectroscopy results indicated that the iodide was converted to electrophilic species, and iodine was covalently bound to carbon atom in polycyclic aromatic hydrocarbons present in the BC. The computed distribution coefficients (i.e., Kd values) suggest that the BC materials retard significantly the transport of iodide at low pH in environmental systems containing even a small amount of BC.

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

PubMed

Fallahi, P; Yilmaz, S T; Imamoğlu, A

2010-12-17

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

Structure of Radicals from X-irradiated Guanine Derivatives: An Experimental and Computational Study of Sodium Guanosine Dihydrate Single Crystals

PubMed Central

Jayatilaka, Nayana; Nelson, William H.

2008-01-01

In sodium guanosine dihydrate single crystals, the guanine moiety is deprotonated at N1 due to growth from high-pH (>12) solutions. EPR and ENDOR study of crystals x-irradiated at 10 K detected evidence for three radical forms. Radical R1,characterized by two proton and two nitrogen hyperfine interactions, was identified as the product of net hydrogenation at N7 of the N1-deprotonated guanine unit. R1 exhibited an unusually distorted structure leading to net positive isotropic components of the hydrogen couplings. Radical R2, characterized by one proton and one nitrogen hyperfine coupling was identified as the primary electron loss product. This product is equivalent to that of deprotonation at N1 by the guanine cation and represents the first ENDOR characterization of that product. Radical R3, characterized by a single hydrogen hyperfine coupling, was identified as the product of net dehydrogenation at C1 of the ribose moiety. The identification of radicals R1-R3 was supported by DFT calculations on several possible structures using the B3LYP/6-311G(2df,p)//6-31G(d,p) approach. Radical R4, detected after warming the crystals to room temperature, was identified as the well-known product of net hydrogenation of C8 of the (N1-deprotonated) guanine component. Radical R1, evidently formed by protonation of the primary electron addition product, was present as roughly 60% of the total radicals detected at 10 K. Radical R2 was present as roughly 27% of the total yield, and the concentration of R3 contributed the remaining 13%. R3 is evidently the product of oneelectron oxidation followed by deprotonation; thus, the balance of oxidation and reduction products is approximately equal within experimental uncertainty. PMID:17249824

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

PubMed

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

2017-12-14

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

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

NASA Astrophysics Data System (ADS)

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

2017-03-01

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

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

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

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

DTIC Science & Technology

1998-10-21

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

Nitrosyl Iodide, Ino: Millimeter-Wave Spectroscopy Guided by AB Initio Quantum Chemical Computation

NASA Astrophysics Data System (ADS)

Bailleux, Stephane; Duflot, Denis; Aiba, Shohei; Ozeki, Hiroyuki

2015-06-01

In the series of the nitrosyl halides, XNO (where X = {F, Cl, Br, I}), the millimeter-wave spectrum of INO remains so far unknown. We report our investigation on the first high-resolution rotational spectroscopy of nitrosyl iodide, INO. One of the motivation for this work comes from the growing need in developing a more complete understanding of atmospheric chemistry, especially halogen and nitrogen oxides chemistry that adversely impacts ozone levels. In the family of the nitrogen oxyhalides such as nitrosyl (XNO), nitryl (XNO), nitrite (XONO), and nitrate (XON0_2) halides, those with X = {F, Cl, Br} have been well studied, both theoretically and experimentally. However, relatively little is known about the iodine-containing analogues, although they also are of potential importance in tropospheric chemistry. In 1991, the Fourier-transform IR spectroscopic detection of INO, INO_2 and IONO_2 in the gas phase has been reported The INO molecule was generated by in situ mixing continuously I_2 and NO in a 50-cm long reaction glass tube whose outlet was connected to the absorption cell using a teflon tube. At the time of writing this abstract, 68 μ_a-type transitions (K_a = 0-10), all weak, have been successfully assigned. The hyperfine structures due to both I and N nuclei will also be presented. S.B. and D.D. acknowledge support from the Laboratoire d'Excellence CaPPA (Chemical and Physical Properties of the Atmosphere) through contract ANR-10-LABX-005 of the Programme d'Investissement d'Avenir. I. Barnes, K. H. Becker and J. Starcke, J. Phys. Chem. 1991, 95, 9736-9740.

Spectroscopy of a Synthetic Trapped Ion Qubit

NASA Astrophysics Data System (ADS)

Hucul, David; Christensen, Justin E.; Hudson, Eric R.; Campbell, Wesley C.

2017-09-01

133Ba+ has been identified as an attractive ion for quantum information processing due to the unique combination of its spin-1 /2 nucleus and visible wavelength electronic transitions. Using a microgram source of radioactive material, we trap and laser cool the synthetic A =133 radioisotope of barium II in a radio-frequency ion trap. Using the same, single trapped atom, we measure the isotope shifts and hyperfine structure of the 62P1 /2↔62S1 /2 and 62P1 /2↔52D3 /2 electronic transitions that are needed for laser cooling, state preparation, and state detection of the clock-state hyperfine and optical qubits. We also report the 62P1 /2↔52D3 /2 electronic transition isotope shift for the rare A =130 and 132 barium nuclides, completing the spectroscopic characterization necessary for laser cooling all long-lived barium II isotopes.

Liquid helium-free cryostat and hermetically sealed cryogenic microwave cavity for hyperfine spectroscopy of antiprotonic helium

PubMed Central

Massiczek, O.; Friedreich, S.; Juhász, B.; Widmann, E.; Zmeskal, J.

2011-01-01

The design and properties of a new cryogenic set-up for laser–microwave–laser hyperfine structure spectroscopy of antiprotonic helium – an experiment performed at the CERN-Antiproton Decelerator (AD), Geneva, Switzerland – are described. Similar experiments for 4He have been performed at the AD for several years. Due to the usage of a liquid helium operated cryostat and therefore necessary refilling of coolants, a loss of up to 10% beamtime occurred. The decision was made to change the cooling system to a closed-circuit cryocooler. New hermetically sealed target cells with minimised 3He gas volume and different dimensions of the microwave resonator for measuring the 3He transitions were needed. A new set-up has been designed and tested at Stefan Meyer Institute in Vienna before being used for the 2009 and 2010 beamtimes at the AD. PMID:22267883

Confinement and Diffusion Effects in Dynamical Nuclear Polarization in Low Dimensional Nanostructures

NASA Astrophysics Data System (ADS)

Henriksen, Dan; Tifrea, Ionel

2012-02-01

We investigate the dynamic nuclear polarization as it results from the hyperfine coupling between nonequilibrium electronic spins and nuclear spins in semiconductor nanostructures. The natural confinement provided by low dimensional nanostructures is responsible for an efficient nuclear spin - electron spin hyperfine coupling [1] and for a reduced value of the nuclear spin diffusion constant [2]. In the case of optical pumping, the induced nuclear spin polarization is position dependent even in the presence of nuclear spin diffusion. This effect should be measurable via optically induced nuclear magnetic resonance or time-resolved Faraday rotation experiments. We discuss the implications of our calculations for the case of GaAs quantum well structures.[4pt] [1] I. Tifrea and M. E. Flatt'e, Phys. Rev. B 84, 155319 (2011).[0pt] [2] A. Malinowski and R. T. Harley, Solid State Commun. 114, 419 (2000).

Supramolecular amplification of amyloid self-assembly by iodination

NASA Astrophysics Data System (ADS)

Bertolani, Arianna; Pirrie, Lisa; Stefan, Loic; Houbenov, Nikolay; Haataja, Johannes S.; Catalano, Luca; Terraneo, Giancarlo; Giancane, Gabriele; Valli, Ludovico; Milani, Roberto; Ikkala, Olli; Resnati, Giuseppe; Metrangolo, Pierangelo

2015-06-01

Amyloid supramolecular assemblies have found widespread exploitation as ordered nanomaterials in a range of applications from materials science to biotechnology. New strategies are, however, required for understanding and promoting mature fibril formation from simple monomer motifs through easy and scalable processes. Noncovalent interactions are key to forming and holding the amyloid structure together. On the other hand, the halogen bond has never been used purposefully to achieve control over amyloid self-assembly. Here we show that single atom replacement of hydrogen with iodine, a halogen-bond donor, in the human calcitonin-derived amyloidogenic fragment DFNKF results in a super-gelator peptide, which forms a strong and shape-persistent hydrogel at 30-fold lower concentration than the wild-type pentapeptide. This is remarkable for such a modest perturbation in structure. Iodination of aromatic amino acids may thus develop as a general strategy for the design of new hydrogels from unprotected peptides and without using organic solvents.

Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree-Fock methods

NASA Astrophysics Data System (ADS)

Kaupp, Martin; Arbuznikov, Alexei V.; Heßelmann, Andreas; Görling, Andreas

2010-05-01

The isotropic hyperfine coupling constants of the free N(S4) and P(S4) atoms have been evaluated with high-level post-Hartree-Fock and density-functional methods. The phosphorus hyperfine coupling presents a significant challenge to both types of methods. With large basis sets, MP2 and coupled-cluster singles and doubles calculations give much too small values for the phosphorus atom. Triple excitations are needed in coupled-cluster calculations to achieve reasonable agreement with experiment. None of the standard density functionals reproduce even the correct sign of this hyperfine coupling. Similarly, the computed hyperfine couplings depend crucially on the self-consistent treatment in exact-exchange density-functional theory within the optimized effective potential (OEP) method. Well-balanced auxiliary and orbital basis sets are needed for basis-expansion exact-exchange-only OEP approaches to come close to Hartree-Fock or numerical OEP data. Results from the localized Hartree-Fock and Krieger-Li-Iafrate approximations deviate notably from exact OEP data in spite of very similar total energies. Of the functionals tested, only full exact-exchange methods augmented by a correlation functional gave at least the correct sign of the P(S4) hyperfine coupling but with too low absolute values. The subtle interplay between the spin-polarization contributions of the different core shells has been analyzed, and the influence of even very small changes in the exchange-correlation potential could be identified.

Hyperfine Structure and Exchange Narrowing of Paramagnetic Resonance

DOE R&D Accomplishments Database

Townes, C. H.; Turkevich, J.

1950-01-01

Discussion of electronic paramagnetic resonance for the free radical ?, ?-diphenyl ?-picryl hydrazyl as observed by its effect on the transmission of microwave through a TE{sub 01} cavity with a small amount of the free radical placed approximately on the axis of the cavity; the half-width of this resonance at half maximum absorption was 1.45 oersteds.

EPR and FTIR spectroscopic studies of MO-Al2O3-Bi2O3-B2O3-MnO2(M = Pb, Zn and Cd) glasses

NASA Astrophysics Data System (ADS)

Lalitha Phani, A. V.; Sekhar, K. Chandra; Chakradhar, R. P. S.; Narasimha Chary, M.; Shareefuddin, Md

2018-03-01

Glasses of the system (30-x)MO-xAl2O3-15Bi2O3-54.5B2O3-0.5MnO2 [M = Pb, Zn & Cd] (x = 0, 5, 10 & 15 mol%) were prepared by the normal melt quenching method. The amorphous nature of the prepared glasses was confirmed by the XRD studies. The EPR and FTIR studies were carried out at room temperature (RT). The EPR spectra exhibited three resonance signals at g ≈ 2.0 with a hyperfine structure, an absorption around g = 4.3 and a distinct shoulder at g = 3.3. Deconvoluted spectra were drawn for g ≈ 2.0 to resolve the six hyperfine lines. The electron paramagnetic resonance signal at g ≈ 2.0 indicates that the Mn2+ ions are in nearly perfectly octahedral symmetry. The low field signals at g = 3.3 and g = 4.3 are attributed to the Mn2+ ion which are in distorted rhombic symmetries. The hyperfine (HF) splitting constant (A) values suggested that the bonding between Mn2+ ions and its ligands is ionic in nature. The presence of BO3 and BO4 borate units, metal oxide cation units, Mn2+ and Bi-O bond vibrations in BiO3 units were noticed from the FTIR spectra.

The gamut of alkoxy radicals

NASA Astrophysics Data System (ADS)

Box, Harold C.; Budzinski, Edwin E.; Freund, Harold G.

1984-12-01

It is shown that various radicals exhibiting diverse ESR and ENDOR spectral characteristics are nonetheless a closely related family of alkoxy radicals. The relationship is established by correlating the g tensor with crystal structure and by relating dihedral angles inferred from proton hyperfine couplings to dihedral angles inferred from the g tensor and crystal structure. The analysis also serves to demonstrate that an ESR absorption observed in x-irradiated single crystals of uridine 5'-monophosphate is due to an alkoxy radical.

RADIATIVE TRANSFER MODELING OF THE ENIGMATIC SCATTERING POLARIZATION IN THE SOLAR Na i D{sub 1} LINE

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

Belluzzi, Luca; Bueno, Javier Trujillo; Degl’Innocenti, Egidio Landi

2015-12-01

The modeling of the peculiar scattering polarization signals observed in some diagnostically important solar resonance lines requires the consideration of the detailed spectral structure of the incident radiation field as well as the possibility of ground level polarization, along with the atom's hyperfine structure and quantum interference between hyperfine F-levels pertaining either to the same fine structure J-level, or to different J-levels of the same term. Here we present a theoretical and numerical approach suitable for solving this complex non-LTE radiative transfer problem. This approach is based on the density-matrix metalevel theory (where each level is viewed as a continuousmore » distribution of sublevels) and on accurate formal solvers of the transfer equations and efficient iterative methods. We show an application to the D-lines of Na i, with emphasis on the enigmatic D{sub 1} line, pointing out the observable signatures of the various physical mechanisms considered. We demonstrate that the linear polarization observed in the core of the D{sub 1} line may be explained by the effect that one gets when the detailed spectral structure of the anisotropic radiation responsible for the optical pumping is taken into account. This physical ingredient is capable of introducing significant scattering polarization in the core of the Na i D{sub 1} line without the need for ground-level polarization.« less

The g$$p\\atop{2}$$ Experiment: A Measurement of the Proton's Spin Structure Functions

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

Zielinski, Ryan B.

The E08-027 (gmore » $$p\\atop{2}$$) experiment measured the spin structure functions of the proton at Jefferson Laboratory in Newport News, Va. Longitudinally polarized electrons were scattered from a transversely and longitudinally polarized solid ammonia target in Hall A, with the polarized NH$$_3$$ acting as an effective proton target. Focusing on small scattering angle events at the electron energies available at Jefferson Lab, the experiment covered a kinematic phase space of 0.02 GeV$^2$ $< Q^2 <$ 0.20 GeV$^2$ in the proton's resonance region. The spin structure functions, $$g_{1}^p(x,Q^2)$$ and $$g_{2}^p(x,Q^2)$$ , are extracted from an inclusive polarized cross section measurement of the electron-proton interaction. Integrated moments of $$g_1(x,Q^2)$$ are calculated and compared to theoretical predictions made by Chiral Perturbation Theory. The $$g_1(x,Q^2)$$ results are in agreement with previous measurements, but include a significant increase in statistical precision. The spin structure function contributions to the hyperfine energy levels in the hydrogen atom are also investigated. The $$g_2(x,Q^2)$$ measured contribution to the hyperfine splitting is the first ever experimental determination of this quantity. The results of this thesis suggest a disagreement of over 100% with previously published model results.« less

Cold Rydberg molecules

NASA Astrophysics Data System (ADS)

Raithel, Georg; Zhao, Jianming

2017-04-01

Cold atomic systems have opened new frontiers at the interface of atomic and molecular physics. These include research on novel types of Rydberg molecules. Three types of molecules will be reviewed. Long-range, homonuclear Rydberg molecules, first predicted in [1] and observed in [2], are formed via low-energy electron scattering of the Rydberg electron from a ground-state atom within the Rydberg atom's volume. The binding mostly arises from S- and P-wave triplet scattering. We use a Fermi model that includes S-wave and P-wave singlet and triplet scattering, the fine structure coupling of the Rydberg atom and the hyperfine structure coupling of the 5S1/2 atom (in rubidium [3]). The hyperfine structure gives rise to mixed singlet-triplet potentials for both low-L and high-L Rydberg molecules [3]. A classification into Hund's cases [3, 4, 5] will be discussed. The talk further includes results on adiabatic potentials and adiabatic states of Rydberg-Rydberg molecules in Rb and Cs. These molecules, which have even larger bonding length than Rydberg-ground molecules, are formed via electrostatic multipole interactions. The leading interaction term of neutral Rydberg-Rydberg molecules is between two dipoles, while for ionic Rydberg molecules it is between a dipole and a monopole. NSF (PHY-1506093), NNSF of China (61475123).

Hyperfine structure and isotope shift analysis of singly ionized titanium

NASA Astrophysics Data System (ADS)

Bouazza, Safa

2013-04-01

The even-parity low configuration system of Ti II has been considered on the basis of the experimental data found in the literature, and its fine structure has been reanalyzed by simultaneous parameterization of one- and two-body interactions for the model space (3d + 4s)3. Furthermore, the main one-electron hyperfine structure parameters for these configurations have been evaluated. For instance, for 3d24s1, a_{3{\\rm{d}}}^{01} = - {\\rm{63}}.{\\rm{2}}\\left( {{\\rm{3}}.{\\rm{1}}} \\right)\\,{\\rm{MHz}} and a_{4{\\rm{s}}}^{10} = - {\\rm{984}}.{\\rm{1}}\\left( {{\\rm{7}}.{\\rm{1}}} \\right)\\,{\\rm{MHz}} . Field shifts (FS) and specific mass shifts (SMS) of the main Ti II configurations are deduced by means of ab initio estimates combined with a small quantity of experimental isotope shift data available in the literature: FS(3d3) = -63.3 MHz, FS(3d24p1) = -49.7 MHz, FS(3d14s2) = 98.2 MHz, FS(4s24P1) = 163.4 MHz and SMS(3d3) = 1453.3 MHz, SMS(3d14s2) = -2179.7 MHz, …, referred to 3d24s1 for the pair Ti46-Ti48.

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

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

Chang, Chih-Hsuan; Nesbitt, David J.

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

Structural investigation and electron paramagnetic resonance of vanadyl doped alkali niobium borate glasses.

PubMed

Agarwal, A; Sheoran, A; Sanghi, S; Bhatnagar, V; Gupta, S K; Arora, M

2010-03-01

Glasses with compositions xNb(2)O(5).(30-x)M(2)O.69B(2)O(3) (where M=Li, Na, K; x=0, 4, 8 mol%) doped with 1 mol% V(2)O(5) have been prepared using normal melt quench technique. The IR transmission spectra of the glasses have been studied over the range 400-4000 cm(-1). The changes caused by the addition of Nb(2)O(5) on the structure of these glasses have been reported. The electron paramagnetic resonance spectra of VO(2+) ions in these glasses have been recorded in X-band (9.14 GHz) at room temperature (300 K). The spin Hamiltonian parameters, dipolar hyperfine coupling parameter and Fermi contact interaction parameter have been calculated. It is observed that the resultant resonance spectra contain hyperfine structures (hfs) due to V(4+) ions which exist as VO(2+) ions in octahedral coordination with a tetragonal compression in the present glasses. The tetragonality of V(4+)O(6) complex decreases with increasing concentration of Nb(2)O(5). The 3d(xy) orbit contracts with increase in Nb(2)O(5):M(2)O ratio. Values of the theoretical optical basicity, Lambda(th), have also been reported. Copyright 2009 Elsevier B.V. All rights reserved.

Spatially-resolved temperature diagnostic for supersonic flow using cross-beam Doppler-limited laser saturation spectroscopy

NASA Astrophysics Data System (ADS)

Phillips, Grady T.

Optical techniques for measuring the temperature in three-dimensional supersonic reactive flows have typically depended on lineshape measurements using single-beam laser absorption spectroscopy. However, absorption over extended path lengths in flows with symmetric, turbulent eddies can lead to systematically high extracted temperatures due to Doppler shifts resulting from flow along the absorption path. To eliminate these problems and provide full three-dimensional spatial resolution, two variants of laser saturation spectroscopy have been developed and demonstrated, for the first time, which utilize two crossed and nearly copropogating laser beams. Individual rotational lines in the visible I2 X 1Sigma 0+g → B 3pi 0+u transition were used to develop the two diagnostic to support research on the Chemical Oxygen-Iodine Laser (COIL), the weapon aboard the USAF Airborne Laser. Cross-Beam Saturation Absorption Spectroscopy (CBSAS) and Cross-Beam Inter-Modulated Fluorescence (CBIMF) were demonstrated as viable methods for recording the spectral signal of an I2 ro-vibrational line in a small three-dimensional volume using a tunable CW dye laser. Temperature is extracted by fitting the recorded signal with a theoretical signal constructed from the Doppler-broadened hyperfine components of the ro-vibrational line. The CBIMF technique proved successful for extracting the temperature of an I2-seeded, Ar gas flow within a small, Mach 2, Laval nozzle where the overlap volume of the two 1 mm diameter laser beams was 2.4 mm 3. At a test point downstream of the nozzle throat, the average temperature of 146 K +/- 1.5 K extracted from measurements of the I2 P(46) 17-1 spectral line compared favorably with the 138 K temperature calculated from isentropic, one-dimensional flow theory. CBIMF provides sufficient accuracy for characterizing the temperature of the gas flow in a COIL device, and could be applied to other areas of flow-field characterization and nozzle design. In contrast, the CBSAS signal was not sufficiently strong for reliable temperature extraction from the 2.4 mm3 overlap volume required in the nozzle experiments. Otherwise, the CBSAS technique could have greater success for application in flow field test environments that allow the use of a larger overlap-volume. CBIMF and CBSAS measurements were also made in a static cell at 293 K. At 50 mTorr of I2, the standard error in temperature from CBIMF measurements of the I2 P(46) 17-1 line was approximately 0.5 K. For CBSAS, the standard error in temperature was approximately 3 K at 50 mTorr of I2. Accuracy improved with increasing I2 pressure. In addition, the spatial-resolution capability of CBIMF and CBSAS was demonstrated in a static cell with an applied temperature gradient ranging from 300 to 365 K. Extracted temperatures were compared to thermocouple measurements at multiple positions in the gradient. Agreement between extracted temperatures and thermocouple measurements was better at the lower temperatures. Doppler-free measurements of several I2 hyperfine spectra were also performed to support development of the theoretical model. Saturation Absorption Spectroscopy was used to obtain Ar pressure broadening rates of 8.29 +/- 0.30 MHz/Torr for the I2 P(70) 17-1 hyperfine spectrum, and 10.70 +/- 0.41 MHz/Torr for the I2 P(10) 17-1 hyperfine spectrum.

Task-based strategy for optimized contrast enhanced breast imaging: analysis of six imaging techniques for mammography and tomosynthesis

NASA Astrophysics Data System (ADS)

Ikejimba, Lynda; Kiarashi, Nooshin; Lin, Yuan; Chen, Baiyu; Ghate, Sujata V.; Zerhouni, Moustafa; Samei, Ehsan; Lo, Joseph Y.

2012-03-01

Digital breast tomosynthesis (DBT) is a novel x-ray imaging technique that provides 3D structural information of the breast. In contrast to 2D mammography, DBT minimizes tissue overlap potentially improving cancer detection and reducing number of unnecessary recalls. The addition of a contrast agent to DBT and mammography for lesion enhancement has the benefit of providing functional information of a lesion, as lesion contrast uptake and washout patterns may help differentiate between benign and malignant tumors. This study used a task-based method to determine the optimal imaging approach by analyzing six imaging paradigms in terms of their ability to resolve iodine at a given dose: contrast enhanced mammography and tomosynthesis, temporal subtraction mammography and tomosynthesis, and dual energy subtraction mammography and tomosynthesis. Imaging performance was characterized using a detectability index d', derived from the system task transfer function (TTF), an imaging task, iodine contrast, and the noise power spectrum (NPS). The task modeled a 5 mm lesion containing iodine concentrations between 2.1 mg/cc and 8.6 mg/cc. TTF was obtained using an edge phantom, and the NPS was measured over several exposure levels, energies, and target-filter combinations. Using a structured CIRS phantom, d' was generated as a function of dose and iodine concentration. In general, higher dose gave higher d', but for the lowest iodine concentration and lowest dose, dual energy subtraction tomosynthesis and temporal subtraction tomosynthesis demonstrated the highest performance.

Research on Spectroscopy, Opacity, and Atmospheres

NASA Astrophysics Data System (ADS)

Kurucz, Robert L.

1996-01-01

The main accomplishment was the merging of all the atomic line data into one wavelength-sorted list that is simple to use. We have combined all the atomic files from a CDROM into 534,910 line files GFALL.DAT and GFELEN.DAT. These are the data we use to compute spectra. They are not up to date. References are given in GFALL.REF or GFELEK.REF. There are no references after 1988, and for light elements there are no references after 1979. One new development is the inclusion of hyperfine splitting for the iron group elements using hyperfine data from the literature through 1993. The data are very incomplete. We have supplied a program for splitting the line list for a species. It reads the hyperfine and isotopic splitting parameters for levels and computes the splittings whenever those levels appear. Lines with no splitting data are copied untouched. Because Sc, Mn, and Co are monoisotopic, only the hyperfine splittings are needed. Since 51V is much more abundant than 50V, the isotope shifts are small for 51V, and we approximate V with 51V. GFALLHYP.DAT has 754,946 lines including hyperfine Sc I, V I, Mn I, and Co I.

Acetylation of banana (Musa paradisiaca L.) and corn (Zea mays L.) starches using a microwave heating procedure and iodine as catalyst: II. Rheological and structural studies.

PubMed

Sánchez-Rivera, Mirna M; Almanza-Benitez, Sirlen; Bello-Perez, Luis A; Mendez-Montealvo, Guadalupe; Núñez-Santiago, María C; Rodriguez-Ambriz, Sandra L; Gutierrez-Meráz, Felipe

2013-02-15

The effect of iodine concentration on the acetylation of starches with low and moderate degree of substitution (DS<0.5) and its impact on the physicochemical feature and structural features was evaluated. The acetylated starches were prepared with 0.03 mol anhydroglucose unit, 0.12 mol of anhydride acetic, and 0.6, 0.9 or 1.4 mM of molecular iodine as catalyst in a sealed Teflon vessel using microwave heating (600 W/2 min). Pasting profile and rheological properties were obtained under steady flow; dynamic oscillatory test was used. Structural features were obtained by HPSEC-RI. In acetylated starches, DS and acetyl groups increased when the iodine concentration increased, corn starch showed higher values than banana starch. The viscosity of acetylated starches decreased relative to unmodified starches while, acetylated corn starch had lower value than acetylated banana starch. In the flow curves, a non-Newtonian pattern (shear-thinning) was shown in the pastes of native and modified starches. Storage modulus (G') and loss modulus (G") showed low dependence on frequency (G'αω(0.1); G"αω(0.2)) on frequency sweep test, which is characteristic of a viscoelastic gel. Debranched native banana and corn starches presented trimodal chain-length distribution. The pattern was maintained in the acetylated starches, but with different level of short and long chains. The structural differences in native and acetylated samples explain the rheological characteristics in both starches. Copyright © 2012 Elsevier Ltd. All rights reserved.

Single crystal X- and Q-band EPR spectroscopy of a binuclear Mn(2)(III,IV) complex relevant to the oxygen-evolving complex of photosystem II.

PubMed

Yano, Junko; Sauer, Kenneth; Girerd, Jean-Jacques; Yachandra, Vittal K

2004-06-23

The anisotropic g and hyperfine tensors of the Mn di-micro-oxo complex, [Mn(2)(III,IV)O(2)(phen)(4)](PF(6))(3).CH(3)CN, were derived by single-crystal EPR measurements at X- and Q-band frequencies. This is the first simulation of EPR parameters from single-crystal EPR spectra for multinuclear Mn complexes, which are of importance in several metalloenzymes; one of them is the oxygen-evolving complex in photosystem II (PS II). Single-crystal [Mn(2)(III,IV)O(2)(phen)(4)](PF(6))(3).CH(3)CN EPR spectra showed distinct resolved (55)Mn hyperfine lines in all crystal orientations, unlike single-crystal EPR spectra of other Mn(2)(III,IV) di-micro-oxo bridged complexes. We measured the EPR spectra in the crystal ab- and bc-planes, and from these spectra we obtained the EPR spectra of the complex along the unique a-, b-, and c-axes of the crystal. The crystal orientation was determined by X-ray diffraction and single-crystal EXAFS (Extended X-ray Absorption Fine Structure) measurements. In this complex, the three crystallographic axes, a, b, and c, are parallel or nearly parallel to the principal molecular axes of Mn(2)(III,IV)O(2)(phen)(4) as shown in the crystallographic data by Stebler et al. (Inorg. Chem. 1986, 25, 4743). This direct relation together with the resolved hyperfine lines significantly simplified the simulation of single-crystal spectra in the three principal directions due to the reduction of free parameters and, thus, allowed us to define the magnetic g and A tensors of the molecule with a high degree of reliability. These parameters were subsequently used to generate the solution EPR spectra at both X- and Q-bands with excellent agreement. The anisotropic g and hyperfine tensors determined by the simulation of the X- and Q-band single-crystal and solution EPR spectra are as follows: g(x) = 1.9887, g(y) = 1.9957, g(z) = 1.9775, and hyperfine coupling constants are A(III)(x) = |171| G, A(III)(y) = |176| G, A(III)(z) = |129| G, A(IV)(x) = |77| G, A(IV)(y) = |74| G, A(IV)(z) = |80| G.

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

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

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

2014-04-14

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

Mechanisms of iodine release from iodoapatite in aqueous solution

NASA Astrophysics Data System (ADS)

Zhang, Z.; Wang, J.

2017-12-01

Immobilization of iodine-129 with waste forms in geological setting is challenging due to its extremely long half-life and high volatility in the environment. To evaluate the long-term performance of waste form, it is imperative to determine the release mechanism of iodine hosted in the waste form materials. This study investigated the iodine released from apatite structured waste form Pb9.85 (VO4)6 I1.7 to understand how diffusion and dissolution control the durability of apatite waste form. A standard semi-dynamic leach test was adopted in this study. Samples were exposed in fresh leachant periodically and the leachant was replaced after each interval. Each experiment was carried out in cap-sealed Teflon vessels under constant temperature (e.g. 90 °C). ICP-MS analysis on the reacted leachates shows that Pb and V were released constantly and congruently with the stoichiometric ratio of Pb/V. However, iodine release is incongruent and time dependent. The iodine release rate starts significantly higher than the corresponding stoichiometric value and gradually decreases, approaching the stoichiometric value. Therefore, a dual-mode mechanism is proposed to account for the iodine release from apatite, which is dominated by short-term diffusion and long-term dissolution processes. Additional tests show that the element release rates depend on a number of test parameters, including sample surface to solution volume ratio (m-1), interval (day), temperature (°C), and solution pH. This study provides a quantitative characterization of iodine release mechanism. The activation energy of iodine leaching 21±1.6 kJ/mol was obtained by varying the test temperature. At the test conditions of to neutral pH and 90 °C, the long-term iodine release rate 3.3 mg/(m2 • day) is projected by normalizing sample surface area to solution volume ratio (S/V) to 1.0 m-1 and interval to 1 day. These findings demonstrate i) the feasibility of our approach to quantify the release mechanism and ii) the performance of iodine apatite as a favorable waste form candidate for I-129 disposal.

Protection of Wood from Microorganisms by Laccase-Catalyzed Iodination

PubMed Central

Engel, J.; Thöny-Meyer, L.; Schwarze, F. W. M. R.; Ihssen, J.

2012-01-01

In the present work, Norway spruce wood (Picea abies L.) was reacted with a commercial Trametes versicolor laccase in the presence of potassium iodide salt or the phenolic compounds thymol and isoeugenol to impart an antimicrobial property to the wood surface. In order to assess the efficacy of the wood treatment, a leaching of the iodinated and polymerized wood and two biotests including bacteria, a yeast, blue stain fungi, and wood decay fungi were performed. After laccase-catalyzed oxidation of the phenols, the antimicrobial effect was significantly reduced. In contrast, the enzymatic oxidation of iodide (I−) to iodine (I2) in the presence of wood led to an enhanced resistance of the wood surface against all microorganisms, even after exposure to leaching. The efficiency of the enzymatic wood iodination was comparable to that of a chemical wood preservative, VP 7/260a. The modification of the lignocellulose by the laccase-catalyzed iodination was assessed by the Fourier transform infrared spectroscopy-attenuated total reflectance (FTIR-ATR) technique. The intensities of the selected lignin-associated bands and carbohydrate reference bands were analyzed, and the results indicated a structural change in the lignin matrix. The results suggest that the laccase-catalyzed iodination of the wood surface presents an efficient and ecofriendly method for wood protection. PMID:22865075

X-ray Absorption Spectroscopy Investigation of Iodine Capture by Silver-Exchanged Mordenite

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

Abney, Carter W.; Nan, Yue; Tavlarides, Lawrence L.

Capture of radioactive iodine is a significant consideration during reprocessing of spent nuclear fuel and disposal of legacy wastes. While silver-exchanged mordenite (AgZ) is widely regarded as a benchmark material for assessing iodine adsorption performance, previous research efforts have largely focused on bulk material properties rather than the underpinning molecular interactions that achieve effective iodine capture. As a result, the fundamental understanding necessary to identify and mitigate deactivation pathways for the recycle of AgZ is not available. In this paper, we applied X-ray Absorption Fine Structure (XAFS) spectroscopy to investigate AgZ following activation, adsorption of iodine, regeneration, and recycle, observingmore » no appreciable degradation in performance due to the highly controlled conditions under which the AgZ was maintained. Fits of the extended XAFS (EXAFS) data reveal complete formation of Ag 0 nanoparticles upon treatment with H 2, and confirm the formation of α-AgI within the mordenite channels in addition to surface γ/β-AgI nanoparticles following iodine exposure. Analysis of the nanoparticle size and fractional composition of α-AgI to γ/β-AgI supports ripening of surface nanoparticles as a function of recycle. Finally, this work provides a foundation for future investigation of AgZ deactivation under conditions relevant to spent nuclear fuel reprocessing.« less

X-ray Absorption Spectroscopy Investigation of Iodine Capture by Silver-Exchanged Mordenite

DOE PAGES

Abney, Carter W.; Nan, Yue; Tavlarides, Lawrence L.

2017-03-29

Capture of radioactive iodine is a significant consideration during reprocessing of spent nuclear fuel and disposal of legacy wastes. While silver-exchanged mordenite (AgZ) is widely regarded as a benchmark material for assessing iodine adsorption performance, previous research efforts have largely focused on bulk material properties rather than the underpinning molecular interactions that achieve effective iodine capture. As a result, the fundamental understanding necessary to identify and mitigate deactivation pathways for the recycle of AgZ is not available. In this paper, we applied X-ray Absorption Fine Structure (XAFS) spectroscopy to investigate AgZ following activation, adsorption of iodine, regeneration, and recycle, observingmore » no appreciable degradation in performance due to the highly controlled conditions under which the AgZ was maintained. Fits of the extended XAFS (EXAFS) data reveal complete formation of Ag 0 nanoparticles upon treatment with H 2, and confirm the formation of α-AgI within the mordenite channels in addition to surface γ/β-AgI nanoparticles following iodine exposure. Analysis of the nanoparticle size and fractional composition of α-AgI to γ/β-AgI supports ripening of surface nanoparticles as a function of recycle. Finally, this work provides a foundation for future investigation of AgZ deactivation under conditions relevant to spent nuclear fuel reprocessing.« less

Superconducting high-pressure phases composed of hydrogen and iodine

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

Shamp, Andrew; Zurek, Eva

2015-09-25

Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P 1-H 5I, consisting of zigzag chains of (HI) δ+ and H 2 molecules, is stable between 30-90 GPa. Cmcm-H 2I and P6/mmm-H 4I are found on the 100, 150 and 200 GPa convex hulls. These two phases are good metals, even at 1 atm, because they consist of monoatomic lattices of iodine. At 100 GPa the superconducting transition temperature, T c, of H 2I and H 4I are estimated to be 7.8 and 17.5 K, respectively. Lastly, the increase in T c relative tomore » elemental iodine results from a larger ω log from the light mass of hydrogen, and an enhanced from modes containing H/I and H/H vibrations.« less

Nanoporous Microsphere Assembly of Iodine-Functionalised Silver Nanoparticles as a Novel Mini-Substrate for Enriching and Sensing

NASA Astrophysics Data System (ADS)

Wu, X.-L.; Wu, H.; Wang, Z.-M.; Aizawa, H.; Guo, J.; Chu, Y.-H.

2017-04-01

Herein, debris particulates of nanoporous silver (np-Ag) were synthesised by a dealloying method, and their integration behaviour and surface-enhanced Raman scattering (SERS) properties during iodine functionalisation were examined. It was found that the dealloyed np-Ag debris particulates gradually assembled to form rigid nanoporous microspheres comprising Ag nano-ligaments due to mechanical collisions during iodine treatment. High-resolution transmission electron microscopy and X-ray photoelectron microscopy clearly showed the iodide surface of np-Ag, which was dotted with iodine or iodide ‘nanoislands’. The exceptional, and unexpected, integration and surface structures result in a highly enhanced localised surface plasmon resonance. Furthermore, the robust nanoporous microspheres can be employed individually as as-produced miniaturised electrodes to electrically enrich target molecules at parts-per-trillion levels, so as to achieve charge selectivity and superior detectability compared with the ordinary SERS effect.

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

NASA Astrophysics Data System (ADS)

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

2016-07-01

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

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

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

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

2016-07-14

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

Mixing of the lowest-lying qqq configurations with JP =1/2- in different hyperfine interaction models

NASA Astrophysics Data System (ADS)

Chen, Jia; An, Chunsheng; Chen, Hong

2018-02-01

We investigate mixing of the lowest-lying qqq configurations with JP = 1/2- caused by the hyperfine interactions between quarks mediated by Goldstone Boson Exchange, One Gluon Exchange, and both Goldstone Boson and One Gluon exchange, respectively. The first orbitally excited nucleon, Σ, Λ and Ξ states are considered. Contributions of both the contact term and tensor term are taken into account. Our numerical results show that mixing of the studied configurations in the two employed hyperfine interaction models are very different. Therefore, the present results, which should affect the strong and electromagnetic decays of baryon resonances, may be used to examine the present employed hyperfine interaction models. Supported by National Natural Science Foundation of China (11675131,11645002), Chongqing Natural Science Foundation (cstc2015jcyjA00032) and Fundamental Research Funds for the Central Universities (SWU115020)

Ab initio calculations of torsionally mediated hyperfine splittings in E states of acetaldehyde

NASA Astrophysics Data System (ADS)

Xu, Li-Hong; Reid, E. M.; Guislain, B.; Hougen, J. T.; Alekseev, E. A.; Krapivin, I.

2017-12-01

Quantum chemistry packages can be used to predict with reasonable accuracy spin-rotation hyperfine interaction constants for methanol, which contains one methyl-top internal rotor. In this work we use one of these packages to calculate components of the spin-rotation interaction tensor for acetaldehyde. We then use torsion-rotation wavefunctions obtained from a fit to the acetaldehyde torsion-rotation spectrum to calculate the expected magnitude of hyperfine splittings analogous to those observed at relatively high J values in the E symmetry states of methanol. We find that theory does indeed predict doublet splittings at moderate J values in the acetaldehyde torsion-rotation spectrum, which closely resemble those seen in methanol, but that the factor of three decrease in hyperfine spin-rotation constants compared to methanol puts the largest of the acetaldehyde splittings a factor of two below presently available Lamb-dip resolution.

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

PubMed

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

2018-06-07

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

High-resolution internal state control of ultracold 23Na87Rb molecules

NASA Astrophysics Data System (ADS)

Guo, Mingyang; Ye, Xin; He, Junyu; Quéméner, Goulven; Wang, Dajun

2018-02-01

We report the full internal state control of ultracold 23Na87Rb molecules, including vibrational, rotational, and hyperfine degrees of freedom. Starting from a sample of weakly bound Feshbach molecules, we realize the creation of molecules in single hyperfine levels of both the rovibrational ground and excited states with a high-efficiency and high-resolution stimulated Raman adiabatic passage. This capability brings broad possibilities for investigating ultracold polar molecules with different chemical reactivities and interactions with a single molecular species. Moreover, starting from the rovibrational and hyperfine ground state, we achieve rotational and hyperfine control with one- and two-photon microwave spectroscopy to reach levels not accessible by the stimulated Raman transfer. The combination of these two techniques results in complete control over the internal state of ultracold polar molecules, which paves the way to study state-dependent molecular collisions and state-controlled chemical reactions.

Molecules in high spin states III: The millimeter/submillimeter-wave spectrum of the MnCl radical (X 7Σ+)

NASA Astrophysics Data System (ADS)

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

2005-02-01

The pure rotational spectrum of the MnCl radical (X 7Σ+) has been recorded in the range 141-535 GHz using millimeter-submillimeter direct absorption spectroscopy. This work is the first time the molecule has been studied with rotational resolution in its ground electronic state. MnCl was synthesized by the reaction of manganese vapor, produced in a Broida-type oven, with Cl2. Transitions of both chlorine isotopomers were measured, as well as lines originating in several vibrationally excited states. The presence of several spin components and manganese hyperfine interactions resulted in quite complex spectra, consisting of multiple blended features. Because 42 rotational transitions were measured for Mn35Cl over a wide range of frequencies with high signal-to-noise, a very accurate set of rotational, fine structure, and hyperfine constants could be determined with the aid of spectral simulations. Spectroscopic constants were also determined for Mn37Cl and several vibrationally excited states. The values of the spin-rotation and spin-spin parameters were found to be relatively small (γ=11.2658 MHz and λ=1113.10 MHz for Mn35Cl); in the case of λ, excited electronic states contributing to the second-order spin-orbit interaction may be canceling each other. The Fermi contact hyperfine term was found to be large in manganese chloride with bF(Mn35Cl)=397.71 MHz, a result of the manganese 4s character mixing into the 12σ orbital. This orbital is spσ hybridized, and contains some Mn 4pσ character, as well. Hence, it also contributes to the dipolar constant c, which is small and positive for this radical (c=32.35 MHz for Mn35Cl). The hyperfine parameters in MnCl are similar to those of MnH and MnF, suggesting that the bonding in these three molecules is comparable.

Calculation of the spin-polarized electronic structure of an interstitial iron impurity in silicon

NASA Astrophysics Data System (ADS)

Katayama-Yoshida, H.; Zunger, Alex

1985-06-01

We apply our self-consistent, all-electron, spin-polarized Green's-function method within an impurity-centered, dynamic basis set to study the interstitial iron impurity in silicon. We use two different formulations of the interelectron interactions: the local-spin-density (LSD) formalism and the self-interaction-corrected (SIC) local-spin-density (SIC-LSD) formalism. We find that the SIC-LSD approach is needed to obtain the correct high-spin ground state of Si:Fe+. We propose a quantitative explanation to the observed donor ionization energy and the high-spin ground states for Si:Fe+ within the SIC-LSD approach. For both Si:Fe0 and Si:Fe+, this approach leads to a hyperfine field, contact spin density, and ionization energy in better agreement with experiments than the simple LSD approach. The apparent dichotomy between the covalently delocalized nature of Si:Fe as suggested on the one hand by its reduced hyperfine field (relative to the free atom) and extended spin density and by the occurrence of two closely spaced, stable charge states (within 0.4 eV) and on the other hand by the atomically localized picture (suggested, for example, by the stability of a high-spin, ground-state configuration) is resolved. We find a large reduction in the hyperfine field and contact spin density due to the covalent hybridization between the impurity 3d orbitals and the tails of the delocalized sp3 hybrid orbitals of the surrounding silicon atoms. Using the calculated results, we discuss (i) the underlying mechanism for the stability and plurality of charged states, (ii) the covalent reduction in the hyperfine field, (iii) the remarkable constancy of the impurity Mössbauer isomer shift for different charged states, (iv) comparison with the multiple charged states in ionic crystals, and (v) some related speculation about the mechanism of (Fe2+/Fe3+) oxidation-reduction ionizations in heme proteins and electron-transporting biological systems.

Molecules in high spin states III: the millimeter/submillimeter-wave spectrum of the MnCl radical (X (7)Sigma(+)).

PubMed

Halfen, D T; Ziurys, L M

2005-02-01

The pure rotational spectrum of the MnCl radical (X (7)Sigma(+)) has been recorded in the range 141-535 GHz using millimeter-submillimeter direct absorption spectroscopy. This work is the first time the molecule has been studied with rotational resolution in its ground electronic state. MnCl was synthesized by the reaction of manganese vapor, produced in a Broida-type oven, with Cl(2). Transitions of both chlorine isotopomers were measured, as well as lines originating in several vibrationally excited states. The presence of several spin components and manganese hyperfine interactions resulted in quite complex spectra, consisting of multiple blended features. Because 42 rotational transitions were measured for Mn(35)Cl over a wide range of frequencies with high signal-to-noise, a very accurate set of rotational, fine structure, and hyperfine constants could be determined with the aid of spectral simulations. Spectroscopic constants were also determined for Mn(37)Cl and several vibrationally excited states. The values of the spin-rotation and spin-spin parameters were found to be relatively small (gamma=11.2658 MHz and lambda=1113.10 MHz for Mn(35)Cl); in the case of lambda, excited electronic states contributing to the second-order spin-orbit interaction may be canceling each other. The Fermi contact hyperfine term was found to be large in manganese chloride with b(F)(Mn(35)Cl)=397.71 MHz, a result of the manganese 4s character mixing into the 12sigma orbital. This orbital is spsigma hybridized, and contains some Mn 4psigma character, as well. Hence, it also contributes to the dipolar constant c, which is small and positive for this radical (c=32.35 MHz for Mn(35)Cl). The hyperfine parameters in MnCl are similar to those of MnH and MnF, suggesting that the bonding in these three molecules is comparable.

Site specific incorporation of heavy atom-containing unnatural amino acids into proteins for structure determination

DOEpatents

Xie, Jianming [San Diego, CA; Wang, Lei [San Diego, CA; Wu, Ning [Boston, MA; Schultz, Peter G [La Jolla, CA

2008-07-15

Translation systems and other compositions including orthogonal aminoacyl tRNA-synthetases that preferentially charge an orthogonal tRNA with an iodinated or brominated amino acid are provided. Nucleic acids encoding such synthetases are also described, as are methods and kits for producing proteins including heavy atom-containing amino acids, e.g., brominated or iodinated amino acids. Methods of determining the structure of a protein, e.g., a protein into which a heavy atom has been site-specifically incorporated through use of an orthogonal tRNA/aminoacyl tRNA-synthetase pair, are also described.

Accuracy of iodine removal using dual-energy CT with or without a tin filter: an experimental phantom study.

PubMed

Kawai, Tatsuya; Takeuchi, Mitsuru; Hara, Masaki; Ohashi, Kazuya; Suzuki, Hirochika; Yamada, Kiyotaka; Sugimura, Yuya; Shibamoto, Yuta

2013-10-01

The effects of a tin filter on virtual non-enhanced (VNE) images created by dual-energy CT have not been well evaluated. To compare the accuracy of VNE images between those with and without a tin filter. Two different types of columnar phantoms made of agarose gel were evaluated. Phantom A contained various concentrations of iodine (4.5-1590 HU at 120 kVp). Phantom B consisted of a central component (0, 10, 25, and 40 mgI/cm(3)) and a surrounding component (0, 50, 100, and 200 mgI/cm(3)) with variable iodine concentration. They were scanned by dual-source CT in conventional single-energy mode and dual-energy mode with and without a tin filter. CT values on each gel at the corresponding points were measured and the accuracy of iodine removal was evaluated. On VNE images, the CT number of the gel of Phantom A fell within the range between -15 and +15 HU under 626 and 881 HU at single-energy 120 kVp with and without a tin filter, respectively. With attenuation over these thresholds, iodine concentration of gels was underestimated with the tin filter but overestimated without it. For Phantom B, the mean CT numbers on VNE images in the central gel component surrounded by the gel with iodine concentrations of 0, 50, 100, and 200 mgI/cm(3) were in the range of -19-+6 HU and 21-100 HU with and without the tin filter, respectively. Both with and without a tin filter, iodine removal was accurate under a threshold of iodine concentration. Although a surrounding structure with higher attenuation decreased the accuracy, a tin filter improved the margin of error.

57Fe Mössbauer study of stoichiometric iron-based superconductor CaKFe 4As 4: a comparison to KFe 2As 2 and CaFe 2As 2

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

Bud’ko, Sergey L.; Kong, Tai; Meier, William R.

57Fe Mössbauer spectra at different temperatures between ~5 and ~300 K were measured on an oriented mosaic of single crystals of CaKFe 4 As 4. The data indicate that is a well formed compound with narrow spectral lines, no traces of other, Fe – containing, secondary phases in the spectra and no static magnetic order. There is no discernible feature at the superconducting transition temperature in any of the hyperfine parameters. The temperature dependence of the quadrupole splitting approximately follows the empirical ‘ T 3/2 law’. Furthermore, the hyperfine parameters of CaKFe 4 As 4 are compared with those formore » measured in this work, and the literature data for CaFe 2 As 2, and were found to be in between those for these two, ordered, 122 compounds, in agreement with the gross view of CaKFe 4 As 4 as a structural analog of KFe 2 As 2 and CaFe 2 As 2 that has alternating Ca- and K-layers in the structure.« less

Effect of WO3 on EPR, structure and electrical conductivity of vanadyl doped WO3·M2O·B2O3 (M=Li, Na) glasses

NASA Astrophysics Data System (ADS)

Sheoran, A.; Agarwal, A.; Sanghi, S.; Seth, V. P.; Gupta, S. K.; Arora, M.

2011-12-01

Glasses with composition xWO3·(30-x)M2O·70B2O3 (M=Li, Na; 0≤x≤15) doped with 2 mol% V2O5 have been prepared using the melt-quench technique. The electron paramagnetic resonance spectra have been recorded in X-band (ν≈9.14 GHz) at room temperature (RT). The spin Hamiltonian parameters, dipolar hyperfine coupling parameter and Fermi contact interaction parameter have been calculated. It is observed that the resultant resonance spectra contain hyperfine structures (hfs) only due to V4+ ions, which exist as VO2+ ions in octahedral coordination with a tetragonal compression in the present glass system. The tetragonality increases with WO3:M2O ratio and also there is an expansion of 3dxy orbit of unpaired electron in the vanadium ion. The study of IR transmission spectra over a range 400-4000 cm-1 depicts the presence of WO6 group. The DC conductivity (σ) has been measured in the temperature range 423-623 K and is found to be predominantly ionic.

Properties of Gd{sub 2}O{sub 3} nanoparticles studied by hyperfine interactions and magnetization measurements

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

Correa, E. L., E-mail: eduardo.correa@usp.br; Bosch-Santos, B.; Cavalcante, F. H. M.

2016-05-15

The magnetic behavior of Gd{sub 2}O{sub 3} nanoparticles, produced by thermal decomposition method and subsequently annealed at different temperatures, was investigated by magnetization measurements and, at an atomic level, by perturbed γ − γ angular correlation (PAC) spectroscopy measuring hyperfine interactions at {sup 111}In({sup 111}Cd) probe nuclei. Nanoparticle structure, size and shape were characterized by X-ray diffraction (XRD) and Transmission Electron Microscopy (TEM). Magnetization measurements were carried out to characterize the paramagnetic behavior of the samples. XRD results show that all samples crystallize in the cubic-C form of the bixbyite structure with space group Ia3. TEM images showed that particlesmore » annealed at 873 K present particles with highly homogeneous sizes in the range from 5 nm to 10 nm and those annealed at 1273 K show particles with quite different sizes from 5 nm to 100 nm, with a wide size distribution. PAC and magnetization results show that samples annealed at 873 and 1273 K are paramagnetic. Magnetization measurements show no indication of blocking temperatures for all samples down to 2 K and the presence of antiferromagnetic correlations.« less

57Fe Mössbauer study of stoichiometric iron-based superconductor CaKFe 4As 4: a comparison to KFe 2As 2 and CaFe 2As 2

DOE PAGES

Bud’ko, Sergey L.; Kong, Tai; Meier, William R.; ...

2017-07-06

57Fe Mössbauer spectra at different temperatures between ~5 and ~300 K were measured on an oriented mosaic of single crystals of CaKFe 4 As 4. The data indicate that is a well formed compound with narrow spectral lines, no traces of other, Fe – containing, secondary phases in the spectra and no static magnetic order. There is no discernible feature at the superconducting transition temperature in any of the hyperfine parameters. The temperature dependence of the quadrupole splitting approximately follows the empirical ‘ T 3/2 law’. Furthermore, the hyperfine parameters of CaKFe 4 As 4 are compared with those formore » measured in this work, and the literature data for CaFe 2 As 2, and were found to be in between those for these two, ordered, 122 compounds, in agreement with the gross view of CaKFe 4 As 4 as a structural analog of KFe 2 As 2 and CaFe 2 As 2 that has alternating Ca- and K-layers in the structure.« less

Ground state spectrum of methylcyanide

NASA Astrophysics Data System (ADS)

Šimečková, Marie; Urban, Štěpán; Fuchs, Ulrike; Lewen, Frank; Winnewisser, Gisbert; Morino, Isamu; Yamada, Koichi M. T.

2004-08-01

The rotational spectrum of methylcyanide (acetonitrile) in the ground vibrational state was measured in the spectral region from 91 to 810 GHz using the Cologne and Tsukuba spectrometers operated in the Doppler-limited and sub-Doppler saturation layouts. The resolution of the saturation Lamb-dip measurements is estimated to be about 1 kHz at the best of circumstances and the measuring accuracy of 10-60 kHz depending very sensitively on the quality of the spectrum. In the cases of rotational transitions with the low quantum number J ( J<18) and with a low difference of the rotational quantum numbers J- K, the resolved or partly resolved hyperfine structures of the rotational transitions were observed. Together with the most accurate data from the literature, the newly measured experimental data were analyzed using the traditional polynomial energy formula as well as the Padè approximant for the effective rotational Hamiltonian. The resulting rotational, centrifugal distortion, and hyperfine structure spectroscopic constants were obtained with a significantly higher accuracy than the ones listed in the literature. In addition, an anomalous accidental resonance was detected between the K=14 ground state levels and the K=12, + l levels in the excited v8=1 vibrational state.

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

Davaasuren, Bambar; Dashjav, Enkhtsetseg; Kreiner, Guido

The carboferrates RE{sub 15}[Fe{sub 8}C{sub 25}] (RE=Dy, Ho) were prepared from mixtures of the elements by arc-melting followed with subsequent annealing at 1373 K. The crystal structures were determined from single crystal X-ray diffraction data and revealed an isotypic relationship to Er{sub 15}[Fe{sub 8}C{sub 25}] (hP48, P321). The main feature of the crystal structure is given by Fe{sub 6} cluster units characterized by covalent Fe–Fe bonding interactions. {sup 57}Fe Mössbauer spectra of Dy{sub 15}[Fe{sub 8}C{sub 25}] were fitted by three subspectra with relative spectral weights of about 3:3:2 which is in general agreement with the crystal structure. Below 50 K,more » an onset of magnetic hyperfine fields at the three iron sites is observed which is supposed to be caused by dipolar fields arising from neighboring, slowly relaxing Dy magnetic moments. - Graphical abstract: Fe{sub 6}-cluster in the crystal structure of RE{sub 15}[Fe{sub 8}C{sub 25}], RE=Dy, Ho. - Highlights: • New carboferrates RE{sub 15}[Fe{sub 8}C{sub 25}] with RE=Dy, Ho have been synthesized. • The crystal structures were refined using single crystal X-ray data. • An orientational relationship between Fe{sub 6}-clusters and Fe in γ-Fe is outlined. • {sup 57}Fe Mössbauer spectra are in agreement with structural data from X-rays. • Magnetic hyperfine fields below 50 K are explained by dipolar fields from Dy atoms.« less

SAD phasing of a structure based on cocrystallized iodides using an in-house Cu Kalpha X-ray source: effects of data redundancy and completeness on structure solution.

PubMed

Yogavel, Manickam; Gill, Jasmita; Mishra, Prakash Chandra; Sharma, Amit

2007-08-01

Superoxide dismutase (SOD) from Potentilla atrosanguinea (Wall. ex. Lehm.) was crystallized using 20% PEG 3350 and 0.2 M ammonium iodide and diffraction data were collected to 2.36 A resolution using an in-house Cu Kalpha X-ray source. Analyses show that data with a redundancy of 3.2 were sufficient to determine the structure by the SAD technique using the iodine anomalous signal. This redundancy is lower than that in previous cases in which protein structures were determined using iodines for phasing and in-house copper X-ray sources. Cocrystallization of proteins with halide salts such as ammonium iodide in combination with copper-anode X-ray radiation can therefore serve as a powerful and easy avenue for structure solution.

Experimental and ab Initio Study of Catena(bis(μ2-iodo)-6-methylquinoline-copper(I)) under Pressure: Synthesis, Crystal Structure, Electronic, and Luminescence Properties.

PubMed

Aguirrechu-Comerón, Amagoia; Hernández-Molina, Rita; Rodríguez-Hernández, Plácida; Muñoz, Alfonso; Rodríguez-Mendoza, Ulises R; Lavín, Vı́ctor; Angel, Ross J; Gonzalez-Platas, Javier

2016-08-01

Copper(I) iodine compounds can exhibit interesting mechanochromic and thermochromic luminescent properties with important technological applications. We report the synthesis and structure determination by X-ray diffraction of a new polymeric staircase copper(I) iodine compound catena(bis(μ2-iodo)-6-methylquinoline-copper(I), [C10H9CuIN]. The structure is composed of isolated polymeric staircase chains of copper-iodine coordinated to organic ligands through Cu-N bonds. High pressure X-ray diffraction to 6.45 GPa shows that the material is soft, with a bulk modulus K0 = 10.2(2)GPa and a first derivative K'0 = 8.1(3), typical for organometallic compounds. The unit-cell compression is very anisotropic with the stiffest direction [302] arising from a combination of the stiff CuI ladders and the shear of the planar quinolone ligands over one another. Full structure refinements at elevated pressures show that pressures reduce the Cu···Cu distances in the compound. This effect is detected in luminescence spectra with the appearance of four sub-bands at 515, 600, 647, and 712 nm above 3.5 GPa. Red-shifts are observed, and they are tentatively associated with interactions between copper(I) ions due to the shortening of the Cu···Cu distances induced by pressure, below twice the van der Waals limit (2.8 Å). Additionally, ab initio simulations were performed, and they confirmed the structure and the results obtained experimentally for the equation of state. The simulation allowed the band structure and the electronic density of states of this copper(I) iodine complex to be determined. In particular, the band gap decreases slowly with pressure in a quadratic way with dEg/dP = -0.011 eV/GPa and d(2)Eg/dP(2) = 0.001 eV/GPa(2).

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

NASA Astrophysics Data System (ADS)

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

2007-04-01

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

A computer program for analyzing unresolved Mossbauer hyperfine spectra

NASA Technical Reports Server (NTRS)

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

1978-01-01

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

Pressure broadening and pressure shift of diatomic iodine at 675 nm

NASA Astrophysics Data System (ADS)

Wolf, Erich N.

Doppler-limited, steady-state, linear absorption spectra of 127 I2 (diatomic iodine) near 675 nm were recorded with an internally-referenced wavelength modulation spectrometer, built around a free-running diode laser using phase-sensitive detection, and capable of exceeding the signal-to-noise limit imposed by the 12-bit data acquisition system. Observed I2 lines were accounted for by published spectroscopic constants. Pressure broadening and pressure shift coefficients were determined respectively from the line-widths and line-center shifts as a function of buffer gas pressure, which were determined from nonlinear regression analysis of observed line shapes against a Gaussian-Lorentzian convolution line shape model. This model included a linear superposition of the I2 hyperfine structure based on changes in the nuclear electric quadrupole coupling constant. Room temperature (292 K) values of these coefficients were determined for six unblended I 2 lines in the region 14,817.95 to 14,819.45 cm-1 for each of the following buffer gases: the atoms He, Ne, Ar, Kr, and Xe; and the molecules H2, D2, N2, CO2, N2O, air, and H2O. These coefficients were also determined at one additional temperature (388 K) for He and CO2, and at two additional temperatures (348 and 388 K) for Ar. Elastic collision cross-sections were determined for all pressure broadening coefficients in this region. Room temperature values of these coefficients were also determined for several low-J I2 lines in the region 14,946.17 to 14,850.29 cm-1 for Ar. A line shape model, obtained from a first-order perturbation solution of the time-dependent Schrodinger equation for randomly occurring interactions between a two-level system and a buffer gas treated as step-function potentials, reveals a relationship between the ratio of pressure broadening to pressure shift coefficients and a change in the wave function phase-factor, interpreted as reflecting the "cause and effect" of state-changing events in the microscopic domain. Collision cross-sections determined from this model are interpreted as reflecting the inelastic nature of collision-induced state-changing events. A steady-state kinetic model for the two-level system compatible with the Beer-Lambert law reveals thermodynamic constraints on the ensemble-average state-changing rates and collision cross-sections, and leads to the proposal of a relationship between observed asymmetric line shapes and irreversibility in the microscopic domain.

Current iodine nutrition status and progress toward elimination of iodine deficiency disorders in Jazan, Saudi Arabia

PubMed Central

2012-01-01

Background The term iodine deficiency disorders (IDD) refers to all the effects of iodine deficiency on growth and development in human and animal populations that can be prevented by correction of the iodine deficiency. The objective of this paper was to determine the iodine nutrition status among schoolchildren in the Jazan Region of the Kingdom of Saudi Arabia (KSA), by measuring urinary iodine concentrations and by clinical assessments of goiter rate. Methods A school-based cross-sectional survey was conducted in the Jazan region of southwestern KSA from May to November 2010. A total of 311 children, aged 6–13 years, drawn from 12 schools, were selected by a three-stage cluster random sampling method. Data on sociodemographic characteristics were collected using a structured questionnaire. Urine samples were collected and physical examinations were conducted to determine the presence or absence of goiter. Data were analyzed using SPSS version 17.0. Chi square and independent t-tests were used for proportions and mean comparisons between groups. Results Out of 360 selected children, 311 were examined. There were 131 males (42%) and 180 females (58%). The median urinary iodine concentration (UIC) of the study group was 421 μg/L. The study population proportion with UIC > 300 μg/L was 74% with a higher proportion among males and urban populations. The proportion of children with UIC of 100–300 μg/L was only 21% and was significantly higher among females compared with males (p < 0.001). Only about 3% of the children had a median UIC less than 50 μg/L. The prevalence of total goiter rate (TGR) among the sample of schoolchildren in Jazan was 11%, with significant variations between rural and urban populations and by gender. Conclusions The present study demonstrates a remarkable achievement in Universal Salt Iodization (USI) and IDD elimination goals in the Jazan area. However, UIC levels reflect excessive iodine intake and may put the population at risk of adverse health consequences like iodine-induced hyperthyroidism and autoimmune thyroid diseases. PMID:23167286

Structural and magnetic study of Al{sup 3+} doped Ni{sub 0.75}Zn{sub 0.25}Fe{sub 2−x}Al{sub x}O{sub 4} nanoferrites

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

Wang, L.; Rai, B.K.; Mishra, S.R.

2015-05-15

Graphical abstract: Hyperfine field of individual sites (inset) and weighted average hyperfine field as a function of Al{sup 3+} content for Ni{sub 0.75}Zn{sub 0.25}Fe{sub 2−x}Al{sub x}O{sub 4}. - Highlights: • Grain size reduction with Al{sup 3+} substitution. • Preferred occupancy of Al{sup 3+} at B site for higher Al{sup 3+} content. • Reduction in Ms, Tc, and hyperfine field with increasing Al{sup 3+} content. • Size dependent variation in coercivity. • Changes in isomer shift due to competing effect of volume and substitution. - Abstract: Nanostructured Al{sup 3+} doped Ni{sub 0.75}Zn{sub 0.25}Fe{sub 2−x}Al{sub x}O{sub 4} (x = 0.0, 0.2, 0.4,more » 0.6, 0.8, and 1.0) ferrites were synthesized via the wet chemical method. X-ray diffraction, transmission electron microscopy, and magnetization measurements have been used to investigate the structural and magnetic properties of spinel ferrites calcined at 950 °C. With the doping of Al{sup 3+}, the particle size of Ni{sub 0.75}Zn{sub 0.25}Fe{sub 2−x}Al{sub x}O{sub 4} first increased to 47 nm at x = 0.4 and then decreased down to 37 nm at x = 1. The main two absorption bands in IR spectra were observed around 600 cm{sup −1} and 400 cm{sup −1} corresponding to stretching vibration of tetrahedral and octahedral group Fe{sup 3+}–O{sup 2−}. Saturation magnetization and hyperfine field values decreased linearly with Al{sup 3+} due to magnetic dilution and the relative strengths of Fe–O–Me (Me = Fe, Ni, Zn, and Al) superexchanges. The coercive field showed an inverse dependence on ferrite particle size with minimum value of 82 Oe for x = 0.4. A continuous drop in Curie temperature was observed with the Al{sup 3+} substitution. From the Moessbauer spectral analysis and X-ray diffraction analysis, it is deduced that Al{sup 3+} for x < 0.4 has no obvious preference for either tetrahedral or octahedral site but has a greater preference for the B site for x > 0.4. In nutshell the study presents detailed structural and magnetic, and Moessbauer analysis of Ni{sub 0.75}Zn{sub 0.25}Fe{sub 2−x}Al{sub x}O{sub 4} ferrites.« less

Spectroscopic constants and potential energy curve of the iodine weakly bound 1u state correlating with the I(2P1/2) + I(2P1/2) dissociation limit

NASA Astrophysics Data System (ADS)

Akopyan, M. E.; Baturo, V. V.; Lukashov, S. S.; Poretsky, S. A.; Pravilov, A. M.

2015-01-01

The stepwise three-step three-color laser population of the I2(β1g, νβ, Jβ) rovibronic states via the B0u+, νB, JB rovibronic states and rovibronic levels of the 1u(bb) and 0g+(bb) states mixed by hyperfine interaction is used for determination of rovibronic level energies of the weakly bound I2(1u(bb)) state. Dunham coefficients of the state, Yi0 (i = 0-3), Yi1 (i = 0-2), Y02 and Y12 for the {{v}{{1u}}} = 1-5, 8, 10, 15 and {{J}{{1u}}} ≈ 9-87 ranges, the dissociation energy of the state, De, and equilibrium I-I distance, Re, as well as the potential energy curve are determined. There are aperiodicities in the excitation spectrum corresponding to the β, νβ = 23, Jβ ← 1u(bb), ν1u = 4, 5, J1u progressions in the I2 + Rg = He, Ar mixture, namely, a great number of lines which do not coincide with the R or P line progressions. Their positions conflict with the ΔJ-even selection rule. Furthermore, they do not correspond to the ΔJ-odd progression.

Iodine binding to explore the conformational state of internal chains of amylopectin.

PubMed

Shen, Xinyu; Bertoft, Eric; Zhang, Genyi; Hamaker, Bruce R

2013-10-15

Previous studies have found that the proportion of long chains of amylopectin correlates to its functional and nutritional properties. As a possible explanation of this correlation, the iodine binding property of amylopectin internal chains was investigated as an indirect evidence of their ability to form helices for intra- or inter-molecular interactions. Waxy and amylose-extender waxy corn starches were hydrolyzed by β-amylase for varying periods of time to incrementally remove the external chains, and the absorbance and the wavelength of maximum absorbance of iodine binding were examined. Experimental results suggest that iodine can bind with both external and internal chains; a significant amount of absorption comes from the latter, as stepwise removal of external chains only somewhat reduced absorption. Internal amylopectin chains, thus, were concluded to likely pre-exist in helical form, as opposed to a conformational change into helices facilitating iodine binding in the absence of external chains. Such internal chain helical structures possibly drive intermolecular interactions that would explain why amylopectin with high proportion of internal chains form harder gels, create pastes less prone to shear breakdown, and are more slowly digesting. Copyright © 2013 Elsevier Ltd. All rights reserved.

Iodine Hall Thruster Propellant Feed System for a CubeSat

NASA Technical Reports Server (NTRS)

Polzin, Kurt A.

2014-01-01

There has been significant work recently in the development of iodine-fed Hall thrusters for in-space propulsion applications.1 The use of iodine as a propellant provides many advantages over present xenon-gas-fed Hall thruster systems. Iodine is a solid at ambient temperature (no pressurization required) and has no special handling requirements, making it safe for secondary flight opportunities. It has exceptionally high ?I sp (density times specific impulse), making it an enabling technology for small satellite near-term applications and providing system level advantages over mid-term high power electric propulsion options. Iodine provides thrust and efficiency that are comparable to xenonfed Hall thrusters while operating in the same discharge current and voltage regime, making it possible to leverage the development of flight-qualified xenon Hall thruster power processing units for the iodine application. Work at MSFC is presently aimed at designing, integrating, and demonstrating a flight-like iodine feed system suitable for the Hall thruster application. This effort represents a significant advancement in state-of-the-art. Though Iodine thrusters have demonstrated high performance with mission enabling potential, a flight-like feed system has never been demonstrated and iodine compatible components do not yet exist. Presented in this paper is the end-to-end integrated feed system demonstration. The system includes a propellant tank with active feedback-control heating, fill and drain interfaces, latching and proportional flow control valves (PFCV), flow resistors, and flight-like CubeSat power and control electronics. Hardware is integrated into a CubeSat-sized structure, calibrated and tested under vacuum conditions, and operated under under hot-fire conditions using a Busek BHT-200 thruster designed for iodine. Performance of the system is evaluated thorugh accurate measurement of thrust and a calibrated of mass flow rate measurement, which is a function of reservoir temperature/pressure, the flow resistors, and the setting of the PFCV. The calibration is performed using independent flow control monitoring techniques, providing an in situ measure of the flowrate as a function of controllable parameters. The reservoir temperature controls the iodine sublimation rate, providing propellant to ths thruster by pressurizing the propellant feed system to approx.1-2 psi. Control of the temperature and the PFCV are used to maintain reservoir pressure and keep the thruster discharge current constant.

Performance of a GaAlAs laser diode stabilized on a hyperfine component of two-photon transitions in rubidium at 778 nm

NASA Astrophysics Data System (ADS)

Felder, Raymond; Touahri, D.; Acef, Ouali; Hilico, L.; Zondy, Jean-Jacques; Clairon, Andre; de Beauvoir, Beatrice; Biraben, Francois; Julien, Lucile; Nez, Francois; Millerioux, Yves P.

1995-04-01

The absolute frequency measurement of each hyperfine component of the 5S3/2 and 5S5/2 levels in rubidium was done at ENS more than one year ago using Ti-Sa lasers. We built two devices based on diode lasers to study some metrological properties. We measure the frequency differences between hyperfine components of the 5S5/2 level and we calculate the corresponding hyperfine constants. We also measure the frequency interval between the 5S3/2 and 5S5/2 levels using a Schottky diode. The measured stability in terms of Allan variance is 3*10-13t-1/2 up to 2000 s. The light shift is investigated and the difference between our two systems is 1.7 kHz. The repeatability of one system is better than 10-12 and will allow the absolute frequency measurement at this level via the LPTF frequency synthesis chain.

The optical pumping of alkali atoms using coherent radiation from semi-conductor injection lasers and incoherent radiation from resonance lamps

NASA Technical Reports Server (NTRS)

Singh, G.

1973-01-01

An experimental study for creating population differences in the ground states of alkali atoms (Cesium 133) is presented. Studies made on GaAs-junction lasers and the achievement of population inversions among the hyperfine levels in the ground state of Cs 133 by optically pumping it with radiation from a GaAs diode laser. Laser output was used to monitor the populations in the ground state hyperfine levels as well as to perform the hyperfine pumping. A GaAs laser operated at about 77 K was used to scan the 8521 A line of Cs 133. Experiments were performed both with neon-filled and with paraflint-coated cells containing the cesium vapor. Investigations were also made for the development of the triple resonance coherent pulse technique and for the detection of microwave induced hyperfine trasistions by destroying the phase relationships produced by a radio frequency pulse. A pulsed cesium resonance lamp developed, and the lamp showed clean and reproducible switching characteristics.

Influence of Fe-substitution on structural, magnetic and magnetocaloric properties of Nd2Fe17-xCox solid solutions

NASA Astrophysics Data System (ADS)

Bouchaala, N.; Jemmali, M.; Bartoli, T.; Nouri, K.; Hentech, I.; Walha, S.; Bessais, L.; Salah, A. Ben

2018-02-01

Nd2Fe17-xCox (x = 0 , 1 , 2 , 3 , 4) intermetallic compounds, obtained under arc-melting conditions, have been investigated by means of X-ray diffraction analysis (XRD), Mössbauer spectrometry and magnetic measurements. The Rietveld refinement revealed that the sample is a pure compound with rhombohedral Th2Zn17-type structure (R 3 bar m space group) with the following lattice parameters: a = 8.5792 (2) Å, c = 12.4615 (2) Å. Using Mössbauer spectrometry analysis coupled with structural consideration we have unambiguously determined the cobalt atoms preferred inequivalent crystallographic site. Nd2Fe17 show an increase of 3.5 T in their weighted average hyperfine fields upon cobalt substitution. Whatever the cobalt content, the hyperfine field of these compounds follow this sequence Hhf { 6 c } >Hhf { 9 d } >Hhf { 18 f } >Hhf { 18 h }. The magnetic measurements showed that the Curie temperature increases with the Co content. The magnetic entropy change (ΔSM) was estimated from isothermal magnetization curves and it increases from 3.35 J/Kg K for x = 0 to 5.83 J/Kg K for x = 2 at μ0 H = 1.6 T . The relative cooling power (RCP) is in the range of 11.6 J/kg (x = 0) and 16 J/kg (x = 2).

Electronic and Magnetic Structures, Magnetic Hyperfine Fields and Electric Field Gradients in UX3 (X = In, Tl, Pb) Intermetallic Compounds

NASA Astrophysics Data System (ADS)

Khan, Sajid; Yazdani-Kachoei, Majid; Jalali-Asadabadi, Saeid; Farooq, Muhammad Bilal; Ahmad, Iftikhar

2018-02-01

Cubic uranium compounds such as UX3 (X is a non-transition element of groups IIIA or IVA) exhibit highly diverse magnetic properties, including Pauli paramagnetism, spin fluctuation and anti-ferromagnetism. In the present paper, we explore the structural, electronic and magnetic properties as well as the hyperfine fields (HFFs) and electric field gradients (EFGs) with quadrupole coupling constant of UX3 (X = In, Tl, Pb) compounds using local density approximation, Perdew-Burke-Ernzerhof parametrization of generalized gradient approximation (PBE-GGA) including the Hubbard U parameter (GGA + U), a revised version of PBE-GGA that improves equilibrium properties of densely packed solids and their surfaces (PBEsol-GGA), and a hybrid functional (HF-PBEsol). The spin orbit-coupling calculations have been added to investigate the relativistic effect of electrons in these materials. The comparison between the experimental parameters and our calculated structural parameters we confirm the consistency and effectiveness of our theoretical tools. The computed magnetic moments show that magnetic moment increases from indium to lead in the UX3 family, and all these compounds are antiferromagnetic in nature. The EFGs and HFFs, as well as the quadrupole coupling constant of UX3 (X = In, Tl, Pb), are discussed in detail. These properties primarily originate from f and p states of uranium and post-transition sites.

NMR studies of electronic structure in crystalline and amorphous Zr2PdH/x/

NASA Technical Reports Server (NTRS)

Bowman, R. C., Jr.; Johnson, W. L.; Maeland, A. J.; Rhim, W.-K.

1983-01-01

The proton Knight shifts and spin-lattice relaxation times have been measured in crystalline and amorphous Ze2PdH(x). Core polarization from the Zr d-band dominates the proton hyperfine interactions. The density of Fermi level d-electron states is reduced in the amorphous phase relative to the electron density in crystalline Zr2PdH(x).

Laser isotope separation of erbium and other isotopes

DOEpatents

Haynam, Christopher A.; Worden, Earl F.

1995-01-01

Laser isotope separation is accomplished using at least two photoionization pathways of an isotope simultaneously, where each pathway comprises two or more transition steps. This separation method has been applied to the selective photoionization of erbium isotopes, particularly for the enrichment of .sup.167 Er. The hyperfine structure of .sup.167 Er was used to find two three-step photoionization pathways having a common upper energy level.

Constraints on Exotic Spin-Dependent Interactions Between Matter and Antimatter from Antiprotonic Helium Spectroscopy

NASA Astrophysics Data System (ADS)

Ficek, Filip; Fadeev, Pavel; Flambaum, Victor V.; Jackson Kimball, Derek F.; Kozlov, Mikhail G.; Stadnik, Yevgeny V.; Budker, Dmitry

2018-05-01

Heretofore undiscovered spin-0 or spin-1 bosons can mediate exotic spin-dependent interactions between standard model particles. Here, we carry out the first search for semileptonic spin-dependent interactions between matter and antimatter. We compare theoretical calculations and spectroscopic measurements of the hyperfine structure of antiprotonic helium to constrain exotic spin- and velocity-dependent interactions between electrons and antiprotons.

Constraints on Exotic Spin-Dependent Interactions Between Matter and Antimatter from Antiprotonic Helium Spectroscopy.

PubMed

Ficek, Filip; Fadeev, Pavel; Flambaum, Victor V; Jackson Kimball, Derek F; Kozlov, Mikhail G; Stadnik, Yevgeny V; Budker, Dmitry

2018-05-04

Heretofore undiscovered spin-0 or spin-1 bosons can mediate exotic spin-dependent interactions between standard model particles. Here, we carry out the first search for semileptonic spin-dependent interactions between matter and antimatter. We compare theoretical calculations and spectroscopic measurements of the hyperfine structure of antiprotonic helium to constrain exotic spin- and velocity-dependent interactions between electrons and antiprotons.

NUCLEAR CHEMISTRY ANNUAL REPORT 1970

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

Authors, Various

Papers are presented for the following topics: (1) Nuclear Structure and Nuclear Properties - (a) Nuclear Spectroscopy and Radioactivity; (b) Nuclear Reactions and Scattering; (c) Nuclear Theory; and (d) Fission. (2) Chemical and Atomic Physics - (a) Atomic and Molecular Spectroscopy; and (b) Hyperfine Interactions. (3) Physical, Inorganic, and Analytical Chemistry - (a) X-Ray Crystallography; (b) Physical and Inorganic Chemistry; (c) Radiation Chemistry; and (d) Chemical Engineering. (4) Instrumentation and Systems Development.

Synthesis and Structure of Hypervalent Iodine(III) Reagents Containing Phthalimidate and Application to Oxidative Amination Reactions.

PubMed

Kiyokawa, Kensuke; Kosaka, Tomoki; Kojima, Takumi; Minakata, Satoshi

2015-11-09

A new class of hypervalent iodine reagents containing phthalimidate was synthesized, and structurally characterized by X-ray analysis. The benziodoxole-based reagent displays satisfactory solubility in common organic solvents and is reasonably stable in solution as well as in the solid state. The reagent was used for the oxidative amination of the C(sp(3))-H bond of N,N-dimethylanilines. In addition, the reagent was also applicable to oxidative amination with rearrangement of trialkylamines as well as enamines that were prepared in situ from secondary amines and aldehydes. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

PubMed

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

2006-04-28

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

Development of a sensitive setup for laser spectroscopy studies of very exotic calcium isotopes

NASA Astrophysics Data System (ADS)

Garcia Ruiz, R. F.; Gorges, C.; Bissell, M.; Blaum, K.; Gins, W.; Heylen, H.; Koenig, K.; Kaufmann, S.; Kowalska, M.; Krämer, J.; Lievens, P.; Malbrunot-Ettenauer, S.; Neugart, R.; Neyens, G.; Nörtershäuser, W.; Yordanov, D. T.; Yang, X. F.

2017-04-01

An experimental setup for sensitive high-resolution measurements of hyperfine structure spectra of exotic calcium isotopes has been developed and commissioned at the COLLAPS beam line at ISOLDE, CERN. The technique is based on the radioactive detection of decaying isotopes after optical pumping and state selective neutralization (ROC) (Vermeeren et al 1992 Phys. Rev. Lett. 68 1679). The improvements and developments necessary to extend the applicability of the experimental technique to calcium isotopes produced at rates as low as few ions s-1 are discussed. Numerical calculations of laser-ion interaction and ion-beam simulations were explored to obtain the optimum performance of the experimental setup. Among the implemented features are a multi-step optical pumping region for sensitive measurements of isotopes with hyperfine splitting, a high-voltage platform for adequate control of low-energy ion beams and simultaneous β-detection of neutralized and remaining ions. The commissioning of the experimental setup, and the first online results on neutron-rich calcium isotopes are presented.

Calculating hyperfine couplings in large ionic crystals containing hundreds of QM atoms: subsystem DFT is the key.

PubMed

Kevorkyants, Ruslan; Wang, Xiqiao; Close, David M; Pavanello, Michele

2013-11-14

We present an application of the linear scaling frozen density embedding (FDE) formulation of subsystem DFT to the calculation of isotropic hyperfine coupling constants (hfcc's) of atoms belonging to a guanine radical cation embedded in a guanine hydrochloride monohydrate crystal. The model systems range from an isolated guanine to a 15,000 atom QM/MM cluster where the QM region is comprised of 36 protonated guanine cations, 36 chlorine anions, and 42 water molecules. Our calculations show that the embedding effects of the surrounding crystal cannot be reproduced by small model systems nor by a pure QM/MM procedure. Instead, a large QM region is needed to fully capture the complicated nature of the embedding effects in this system. The unprecedented system size for a relativistic all-electron isotropic hfcc calculation can be approached in this work because the local nature of the electronic structure of the organic crystals considered is fully captured by the FDE approach.

High-Resolution Rotational Spectrum, Dunham Coefficients, and Potential Energy Function of NaCl.

PubMed

Cabezas, C; Cernicharo, J; Quintana-Lacaci, G; Peña, I; Agundez, M; Prieto, L Velilla; Castro-Carrizo, A; Zuñiga, J; Bastida, A; Alonso, J L; Requena, A

2016-07-13

We report laboratory spectroscopy for the first time of the J = 1-0 and J = 2-1 lines of Na 35 Cl and Na 37 Cl in several vibrational states. The hyperfine structure has been resolved in both transitions for all vibrational levels, which permit us to predict with high accuracy the hyperfine splitting of the rotational transitions of the two isotopologues at higher frequencies. The new data have been merged with all previous works at microwave, millimeter, and infrared wavelengths and fitted to a series of mass-independent Dunham parameters and to a potential energy function. The obtained parameters have been used to compute a new dipole moment function, from which the dipole moment for infrared transitions up to Δ v = 8 has been derived. Frequency and intensity predictions are provided for all rovibrational transitions up to J = 150 and v = 8, from which the ALMA data of evolved stars can be modeled and interpreted.

Semiconducting Properties of Nanostructured Amorphous Carbon Thin Films Incorporated with Iodine by Thermal Chemical Vapor Deposition

NASA Astrophysics Data System (ADS)

Kamaruzaman, Dayana; Ahmad, Nurfadzilah; Annuar, Ishak; Rusop, Mohamad

2013-11-01

Nanostructured iodine-post doped amorphous carbon (a-C:I) thin films were prepared from camphor oil using a thermal chemical vapor deposition (TCVD) technique at different doping temperatures. The structural properties of the films were studied by field-emission scanning electron microscopy (FESEM), energy-dispersive spectroscopy (EDS), Raman, and Fourier transform infrared (FTIR) studies. FESEM and EDS studies showed successful iodine doping. FTIR and Raman studies showed that the a-C:I thin films consisted of a mixture of sp2- and sp3-bonded carbon atoms. The optical and electrical properties of a-C:I thin films were determined by UV-vis-NIR spectroscopy and current-voltage (I-V) measurement respectively. The optical band gap of a-C thin films decreased upon iodine doping. The highest electrical conductivity was found at 400 °C doping. Heterojunctions are confirmed by rectifying the I-V characteristics of an a-C:I/n-Si junction.

Pattern formation in the iodate-sulfite-thiosulfate reaction-diffusion system.

PubMed

Liu, Haimiao; Pojman, John A; Zhao, Yuemin; Pan, Changwei; Zheng, Juhua; Yuan, Ling; Horváth, Attila K; Gao, Qingyu

2012-01-07

Sodium polyacrylate-induced pH pattern formation and starch-induced iodine pattern formation were investigated in the iodate-sulfite-thiosulfate (IST) reaction in a one-side fed disc gel reactor (OSFR). As binding agents of the autocatalyst of hydrogen ions or iodide ions, different content of sodium polyacrylate or starch has induced various types of pattern formation. We observed pH pulses, striped patterns, mixed spots and stripes, and hexagonal spots upon increasing the content of sodium polyacrylate and observed iodine pulses, branched patterns, and labyrinthine patterns upon increasing the starch content in the system. Coexistence of a pH front and an iodine front was also studied in a batch IST reaction-diffusion system. Both pH and iodine front instabilities were observed in the presence of sodium polyacrylate, i.e., cellular fronts and transient Turing structures resulting from the decrease in diffusion coefficients of activators. The mechanism of multiple feedback may explain the different patterns in the IST reaction-diffusion system.

Magnetism and Hyperfine Parameters in Iron Rich Gd_2Fe_{17-x}Si_x Intermetallics

NASA Astrophysics Data System (ADS)

Nouri, K.; Bartoli, T.; Chrobak, A.; Moscovici, J.; Bessais, L.

2018-04-01

Gd_2Fe_{17-x}Si_x (x = 0.25 , 0.5 and 1) samples were synthesized by arc melting and annealed at 1073 K for 1 week. X-ray diffraction analysis by the Rietveld method has shown that these materials crystallize in the rhombohedral Th_2Zn_{17} -type structure (space group R\\bar{3}m ). The Curie temperature increases with Si content x, whereas the unit-cell parameters decrease slightly. The temperature dependence of magnetization data revealed that Gd_2Fe_{17-x}Si_x exhibits a second-order ferromagnetic to paramagnetic phase transition in the vicinity of the Curie temperature. Exchange coupling parameters of R-R, M-M and R-M (R—rare earth, M—transition metal) have been determined from M(T) magnetization curves based on the mean field theory calculation. The magnetic entropy change Δ S_M and the relative cooling power were estimated from isothermal magnetization curves for all samples. In the proximity of {T}_C and in an applied field of 1.56 T, Δ S_M reached a maximum values of 1.38, 1.67 and 3.07 J/kg K for x = 0.25, 0.5 and 1, respectively. We have calculated the magnetic moment per Fe atom from magnetization measurements at 293 K up to 17 kOe, and it decreases with Si content. These results are verified by the Mössbauer spectrometry measurements obtained at the same temperature. The Mössbauer spectra analysis is based on the correlation between the Wigner-Seitz volume and the isomer-shift evolution of each specific site 6c, 9d, 18f, and 18h of the R\\bar{3} m structure. For all Si concentrations, the magnitude of the hyperfine fields are {H_HF}{6c} > {H_HF}{9d} > {H_HF}{18f} > {H_HF}{18h} . The mean hyperfine field decreases with the Si content.

Magnetism and Hyperfine Parameters in Iron Rich Gd_2Fe_{17-x}Si_x Intermetallics

NASA Astrophysics Data System (ADS)

Nouri, K.; Bartoli, T.; Chrobak, A.; Moscovici, J.; Bessais, L.

2018-07-01

Gd_2Fe_{17-x}Si_x (x = 0.25, 0.5 and 1) samples were synthesized by arc melting and annealed at 1073 K for 1 week. X-ray diffraction analysis by the Rietveld method has shown that these materials crystallize in the rhombohedral Th_2Zn_{17}-type structure (space group R\\bar{3}m). The Curie temperature increases with Si content x, whereas the unit-cell parameters decrease slightly. The temperature dependence of magnetization data revealed that Gd_2Fe_{17-x}Si_x exhibits a second-order ferromagnetic to paramagnetic phase transition in the vicinity of the Curie temperature. Exchange coupling parameters of R- R, M- M and R- M ( R—rare earth, M—transition metal) have been determined from M( T) magnetization curves based on the mean field theory calculation. The magnetic entropy change Δ S_M and the relative cooling power were estimated from isothermal magnetization curves for all samples. In the proximity of {T}_C and in an applied field of 1.56 T, Δ S_M reached a maximum values of 1.38, 1.67 and 3.07 J/kg K for x = 0.25, 0.5 and 1, respectively. We have calculated the magnetic moment per Fe atom from magnetization measurements at 293 K up to 17 kOe, and it decreases with Si content. These results are verified by the Mössbauer spectrometry measurements obtained at the same temperature. The Mössbauer spectra analysis is based on the correlation between the Wigner-Seitz volume and the isomer-shift evolution of each specific site 6 c, 9 d, 18 f, and 18 h of the R\\bar{3}m structure. For all Si concentrations, the magnitude of the hyperfine fields are {H_HF}{6c} > {H_HF}{9d} > {H_HF}{18f} > {H_HF}{18h}. The mean hyperfine field decreases with the Si content.

Synthesis, X-ray structure, magnetic resonance, and DFT analysis of a soluble copper(II) phthalocyanine lacking C-H bonds.

PubMed

Moons, Hans; Łapok, Łukasz; Loas, Andrei; Van Doorslaer, Sabine; Gorun, Sergiu M

2010-10-04

The synthesis, crystal structure, and electronic properties of perfluoro-isopropyl-substituted perfluorophthalocyanine bearing a copper atom in the central cavity (F(64)PcCu) are reported. While most halogenated phthalocyanines do not exhibit long-term order sufficient to form large single crystals, this is not the case for F(64)PcCu. Its crystal structure was determined by X-ray analysis and linked to the electronic properties determined by electron paramagnetic resonance (EPR). The findings are corroborated by density functional theory (DFT) computations, which agree well with the experiment. X-band continuous-wave EPR spectra of undiluted F(64)PcCu powder, indicate the existence of isolated metal centers. The electron-withdrawing effect of the perfluoroalkyl (R(f)) groups significantly enhances the complexes solubility in organic solvents like alcohols, including via their axial coordination. This coordination is confirmed by X-band (1)H HYSCORE experiments and is also seen in the solid state via the X-ray structure. Detailed X-band CW-EPR, X-band Davies and Mims ENDOR, and W-band electron spin-echo-detected EPR studies of F(64)PcCu in ethanol allow the determination of the principal g values and the hyperfine couplings of the metal, nitrogen, and fluorine nuclei. Comparison of the g and metal hyperfine values of F(64)PcCu and other PcCu complexes in different matrices reveals a dominant effect of the matrix on these EPR parameters, while variations in the ring substituents have only a secondary effect. The relatively strong axial coordination occurs despite the diminished covalency of the C-N bonds and potentially weakening Jahn-Teller effects. Surprisingly, natural abundance (13)C HYSCORE signals could be observed for a frozen ethanol solution of F(64)PcCu. The (13)C nuclei contributing to the HYSCORE spectra could be identified as the pyrrole carbons by means of DFT. Finally, (19)F ENDOR and easily observable paramagnetic NMR were found to relate well to the DFT computations, revealing negligible isotropic hyperfine (Fermi contact) contributions. The single-site isolation in solution and solid state and the relatively strong coordination of axial ligands, both attributed to the introduction of R(f) groups, are features important for materials and catalyst design.

Iodine Atoms: A New Molecular Feature for the Design of Potent Transthyretin Fibrillogenesis Inhibitors

PubMed Central

Pinto, Marta; Almeida, Maria Rosário; Gales, Luis; Ballesteros, Alfredo; Barluenga, José; Pérez, Juan J.; Vázquez, Jesús T.; Centeno, Nuria B.; Saraiva, Maria Joao; Damas, Ana M.; Planas, Antoni; Arsequell, Gemma; Valencia, Gregorio

2009-01-01

The thyroid hormone and retinol transporter protein known as transthyretin (TTR) is in the origin of one of the 20 or so known amyloid diseases. TTR self assembles as a homotetramer leaving a central hydrophobic channel with two symmetrical binding sites. The aggregation pathway of TTR into amiloid fibrils is not yet well characterized but in vitro binding of thyroid hormones and other small organic molecules to TTR binding channel results in tetramer stabilization which prevents amyloid formation in an extent which is proportional to the binding constant. Up to now, TTR aggregation inhibitors have been designed looking at various structural features of this binding channel others than its ability to host iodine atoms. In the present work, greatly improved inhibitors have been designed and tested by taking into account that thyroid hormones are unique in human biochemistry owing to the presence of multiple iodine atoms in their molecules which are probed to interact with specific halogen binding domains sitting at the TTR binding channel. The new TTR fibrillogenesis inhibitors are based on the diflunisal core structure because diflunisal is a registered salicylate drug with NSAID activity now undergoing clinical trials for TTR amyloid diseases. Biochemical and biophysical evidence confirms that iodine atoms can be an important design feature in the search for candidate drugs for TTR related amyloidosis. PMID:19125186

Hyperfine-Structure-Induced Depolarization of Impulsively Aligned I2 Molecules

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

New Tests for Variations of the Fine Structure Constant

NASA Technical Reports Server (NTRS)

Prestage, John D.

1995-01-01

We describe a new test for possible variations of the fine structure constant, by comparisons of rates between clocks based on hyperfine transitions in alkali atomos with different atomic number Z. H- maser, Cs and Hg+ clocks have a different dependence on ia relativistic contributions of order (Z. Recent H-maser vs Hg+ clock comparison data improves laboratory limits on a time variation by 100-fold to giveFuture laser cooled clocks (Be+, Rb, Cs, Hg+, etc.), when compared, will yield the most senstive of all tests for.

Iodine generator for reclaimed water purification

NASA Technical Reports Server (NTRS)

Wynveen, R. A.; Powell, J. D.; Schubert, F. H. (Inventor)

1977-01-01

The system disclosed is for controlling the iodine level in a water supply in a spacecraft. It includes an iodine accumulator which stores crystalline iodine, an electrochemical valve to control the input of iodine to the drinking water and an iodine dispenser. A pump dispenses fluid through the iodine dispenser and an iodine sensor to a potable water tank storage. The iodine sensor electronically detects the iodine level in the water, and through electronic means, produces a correction current control. The correction current control operates the electro-chemical iodine valve to release iodine from the iodine accumulator into the iodine dispenser.

Factors associated with serum thyroglobulin levels in a population living in Belarus

PubMed Central

Cahoon, Elizabeth K; Rozhko, Alexander; Hatch, Maureen; Polyanskaya, Olga; Ostroumova, Evgenia; Tang, Min; Nadirov, Eldar; Yauseyenka, Vasilina; Savasteeva, Irina; McConnell, Robert J; Pfeiffer, Ruth M; Brenner, Alina V

2013-01-01

SUMMARY Objective Serum thyroglobulin (Tg) has been associated with a number of thyroid disorders and has been proposed as an indicator of iodine deficiency in a population. However, few studies have addressed the epidemiology of Tg in a population-based setting or in the context of exposure to radioactive iodine-131 (I-131). Our objective was to evaluate baseline levels of Tg in relation to socio-demographic characteristics, iodine status, and thyroid function for individuals exposed to I-131. Design A population-based cohort assembled in Belarus following the Chornobyl accident provided demographic factors, clinical data, and physiological measurements. Participants Our analytic sample included 10,344 subjects of whom 7,890 had no thyroid disease and 2,454 had evidence of structural or functional thyroid abnormality. Measurements Standardized assays were used to measure serum Tg, urinary iodine, TSH, and antibodies to Tg and thyroid peroxidase. Ultrasound was used to assess the presence of nodules and estimate thyroid volume. Results In the fully adjusted model, percent change in Tg was significantly increased among females, smokers, and subjects of older age and Tg increased with decreasing urinary iodine concentration, increasing serum TSH and increasing thyroid volume (p-values for trend < 0.0001), and presence of thyroid nodules (p < 0.05). We found a complex interaction between region of residence, rural/urban living, presence/absence of thyroid abnormalities, and serum Tg (p < 0.0001). Conclusions In residents of Belarus, serum Tg is significantly related to presence of thyroid abnormalities as well as indicators of thyroid function and iodine deficiency and, therefore, could be used to characterize the iodine status and thyroid function of individuals in the context of epidemiological study. PMID:23190420

The elementary steps of the photodissociation and recombination reactions of iodine molecules enclosed in cages and channels of zeolite crystals: a femtosecond time-resolved study of the geometry effect.

PubMed

Flachenecker, G; Materny, A

2004-03-22

We present femtosecond time-resolved pump-probe experiments on iodine molecules enclosed into well-defined cages and channels of different crystalline SiO2 modifications of zeolites. The new experimental results obtained from iodine in TON (Silica-ZSM-22), FER (Silica-Ferrierit), and MFI (Silicalit-1) porosils are compared with data published earlier on the iodine/DDR (Decadodecasil 3R) porosil system [Flachenecker et al., Phys. Chem. Chem. Phys. 5, 865 (2003)]. A summary of all findings is given. The processes analyzed by means of the ultrafast spectroscopy are the vibrational relaxation as well as the dissociation and recombination reactions, which are caused by the interaction of the photo-excited iodine molecules with the cavity walls of the porosils. A clear dependence of the observed dynamics on the geometry of the surrounding lattice structure can be seen. These measurements are supported by temperature-dependent experiments. Making use of a theoretical model which is based on the classical Langevin equation, an analysis of the geometry-reaction relation is performed. The Brownian dynamics simulations show that in contrast to the vibrational relaxation the predissociation dynamics are independent of the frequency of collisions with the surroundings. From the results obtained in the different surroundings, we conclude that mainly local fields are responsible for the crossing from the bound B state to the repulsive a/a' states of the iodine molecules.

Preparation, property of the complex of carboxymethyl chitosan grafted copolymer with iodine and application of it in cervical antibacterial biomembrane.

PubMed

Chen, Yu; Yang, Yumin; Liao, Qingping; Yang, Wei; Ma, Wanfeng; Zhao, Jian; Zheng, Xionggao; Yang, Yang; Chen, Rui

2016-10-01

Cervical erosion is one of the common diseases of women. The loop electrosurgical excisional procedure (LEEP) has been used widely in the treatment of the cervical diseases. However, there are no effective wound dressings for the postoperative care to protect the wound area from further infection, leading to increased secretion and longer healing time. Iodine is a widely used inorganic antibacterial agent with many advantages. However, the carrier for stable iodine complex antibacterial agents is lack. In the present study, a novel iodine carrier, Carboxymethyl chitosan-g-(poly(sodium acrylate)-co-polyvinylpyrrolidone) (CMCTS-g-(PAANa-co-PVP), was prepared by graft copolymerization of sodium acrylate (AANa) and N-vinylpyrrolidone (NVP) to a carboxymethyl chitosan (CMCTS) skeleton. The obtained structure could combine prominent property of poly(sodium acrylate) (PAANa) anionic polyelectrolyte segment and good complex property of polyvinylpyrrolidone (PVP) segment to iodine. The bioactivity of CMCTS could also be kept. The properties of the complex, CMCTS-g-(PAANa-co-PVP)-I2, were studied. The in vitro experiment shows that it has broad-spectrum bactericidal effects to virus, fungus, gram-positive bacteria and gram-negative bacteria. A CMCTS-g-(PAANa-co-PVP)-I2 complex contained cervical antibacterial biomembrane (CABM) was prepared. The iodine release from the CABM is pH-dependent. The clinic trial results indicate that CABM has better treatment effectiveness than the conventional treatment in the postoperative care of the LEEP operation. Copyright © 2016 Elsevier B.V. All rights reserved.

Investigation of Rubidium Hyperfine Structure Frequency Stabilization Mechanisms.

DTIC Science & Technology

1984-08-01

Frueholtz, and C. H. Volk, Phys. Rev. A 27, 1914 (1983). 4. C. Cohen-Tannoudji, Metrologia 13, 161 (1977). 5. W. Happer, and A. C. Tam, Phys. Rev. A 16, 1877...w U C) ED W mF w c M0 -0 Dm U(i2 DOW V) ZivF 00. LA *I U-(JL OLLIAJ - (I 0 7 a I I ~w..-..- ~ * * ~ -~.’,** ~-, .*h4w.’.-* .- ,-~-. . .- * 8

Laser isotope separation of erbium and other isotopes

DOEpatents

Haynam, C.A.; Worden, E.F.

1995-08-22

Laser isotope separation is accomplished using at least two photoionization pathways of an isotope simultaneously, where each pathway comprises two or more transition steps. This separation method has been applied to the selective photoionization of erbium isotopes, particularly for the enrichment of {sup 167}Er. The hyperfine structure of {sup 167}Er was used to find two three-step photoionization pathways having a common upper energy level. 3 figs.

Abundances of Copper and Zinc in Stars of the Galactic Thin and Thick Disks

NASA Astrophysics Data System (ADS)

Gorbaneva, T. I.; Mishenina, T. V.; Basak, N. Yu.; Soubiran, C.; Kovtyukh, V. V.

The spectra of studied stars were obtained with the ELODIE spectrograph at the 1.93-m telescope of the Observatoire de Haute Provence (France). The determination of Cu and Zn abundances was carried out in LTE assumption by model atmosphere method, for Cu the hyperfine structure was taken into account. Cu and Zn abundance trends for thin and thick disk's stars are presented.

Modification of structural and magnetic properties of soft magnetic multi-component metallic glass by 80 MeV 16O6+ ion irradiation

NASA Astrophysics Data System (ADS)

Kane, S. N.; Shah, M.; Satalkar, M.; Gehlot, K.; Kulriya, P. K.; Avasthi, D. K.; Sinha, A. K.; Modak, S. S.; Ghodke, N. L.; Reddy, V. R.; Varga, L. K.

2016-07-01

Effect of 80 MeV 16O6+ ion irradiation in amorphous Fe77P8Si3C5Al2Ga1B4 alloy is reported. Electronic energy loss induced modifications in the structural and, magnetic properties were monitored by synchrotron X-ray diffraction (SXRD), Mössbauer and, magnetic measurements. Broad amorphous hump seen in SXRD patterns reveals the amorphous nature of the studied specimens. Mössbauer measurements suggest that: (a) alignment of atomic spins within ribbon plane, (b) changes in average hyperfine field suggests radiation-induced decrease in the inter atomic distance around Mössbauer (Fe) atom, (c) hyperfine field distribution confirms the presence of non-magnetic elements (e.g. - B, P, C) in the first near-neighbor shell of the Fe atom, thus reducing its magnetic moment, and (d) changes in isomer shift suggests variation in average number of the metalloid near neighbors and their distances. Minor changes in soft magnetic behavior - watt loss and, coercivity after an irradiation dose of 2 × 1013 ions/cm2 suggests prospective application of Fe77P8Si3C5Al2Ga1B4 alloy as core material in accelerators (radio frequency cavities).

Isotropic Inelastic Collisions in a Multiterm Atom with Hyperfine Structure

NASA Astrophysics Data System (ADS)

Belluzzi, Luca; Landi Degl'Innocenti, Egidio; Trujillo Bueno, Javier

2015-10-01

A correct modeling of the scattering polarization profiles observed in some spectral lines of diagnostic interest, the sodium doublet being one of the most important examples, requires taking hyperfine structure (HFS) and quantum interference between different J-levels into account. An atomic model suitable for taking these physical ingredients into account is the so-called multiterm atom with HFS. In this work, we introduce and study the transfer and relaxation rates due to isotropic inelastic collisions with electrons, which enter the statistical equilibrium equations (SEE) for the atomic density matrix of this atomic model. Under the hypothesis that the electron-atom interaction is described by a dipolar operator, we provide useful relations between the rates describing the transfer and relaxation of quantum interference between different levels (whose numerical values are in most cases unknown) and the usual rates for the atomic level populations, for which experimental data and/or approximate theoretical expressions are generally available. For the particular case of a two-term atom with HFS, we present an analytical solution of the SEE for the spherical statistical tensors of the upper term, including both radiative and collisional processes, and we derive the expression of the emission coefficient in the four Stokes parameters. Finally, an illustrative application to the Na i D1 and D2 lines is presented.

Nontypical iodine–halogen bonds in the crystal structure of (3 E )-8-chloro-3-iodomethylidene-2,3-dihydro-1,4-oxazino[2,3,4- ij ]quinolin-4-ium triiodide

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

Bartashevich, E. V.; Batalov, V. I.; Yushina, I. D.

2016-03-23

Two kinds of iodine–iodine halogen bonds are the focus of our attention in the crystal structure of the title salt, C 12H 8ClINO +·I 3 -, described by X-ray diffraction. The first kind is a halogen bond, reinforced by charges, between the I atom of the heterocyclic cation and the triiodide anion. The second kind is the rare case of a halogen bond between the terminal atoms of neighbouring triiodide anions. The influence of relatively weakly bound iodine inside an asymmetric triiodide anion on the thermal and Raman spectroscopic properties has been demonstrated.

Whither HFI/NQI?

NASA Astrophysics Data System (ADS)

Bharuth-Ram, K.

2013-05-01

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

Time-dependent local density approximation study of iodine photoionization delay

NASA Astrophysics Data System (ADS)

Magrakvelidze, Maia; Chakraborty, Himadri

2017-04-01

We investigate dipole quantum phases and Wigner-Smith (WS) time delays in the photoionization of iodine using Kohn-Sham time-dependent local density approximation (TDLDA) with the Leeuwen and Baerends exchange-correlation functional. Study of the effects of electron correlations on the absolute as well as relative delays in emissions from both valence 5p and 5s, and core 4d, 4p and 4s levels has been carried out. Particular emphasis is paid to unravel the role of correlations to induce structures in the delay as a function of energy at resonances and Cooper minima. The results should encourage attosecond measurements of iodine photoemission and probe the WS-temporal landscape of an open-shell atomic system. This work was supported by the U.S. National Science Foundation.

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

PubMed

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

2018-03-02

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

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

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

NASA Astrophysics Data System (ADS)

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

1986-09-01

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

Determining the Topology of Integral Membrane Peptides Using EPR Spectroscopy

PubMed Central

Inbaraj, Johnson J.; Cardon, Thomas B.; Laryukhin, Mikhail; Grosser, Stuart M.

2008-01-01

This paper reports on the development of a new structural biology technique for determining the membrane topology of an integral membrane protein inserted into magnetically aligned phospholipid bilayers (bicelles) using EPR spectroscopy. The nitroxide spin probe, 2,2,6,6-tetramethylpiperidine-1-oxyl-4-amino-4-carboxylic acid (TOAC) was attached to the pore-lining transmembrane domain (M2δ) of the nicotinic acetylcholine receptor (AChR) and incorporated into a bicelle. The corresponding EPR spectra revealed hyperfine splittings that were highly dependent on the macroscopic orientation of the bicelles with respect to the static magnetic field. The helical tilt of the peptide can be easily calculated using the hyperfine splittings gleaned from the orientational dependent EPR spectra. A helical tilt of 14° was calculated for the M2δ peptide with respect to the bilayer normal of the membrane, which agrees well with previous 15N solid-state NMR studies. The helical tilt of the peptide was verified by simulating the corresponding EPR spectra using the standardized MOMD approach. This new method is advantageous because: (1) bicelle samples are easy to prepare, (2) the helical tilt can be directly calculated from the orientational-dependent hyperfine splitting in the EPR spectra, and (3) EPR spectroscopy is approximately 1000 fold more sensitive than 15N solid-state NMR spectroscopy; thus, the helical tilt of an integral membrane peptide can be determined with only 100 μg of peptide. The helical tilt can be determined more accurately by placing TOAC spin labels at several positions with this technique. PMID:16848493

Research on Spectroscopy, Opacity, and Atmospheres

NASA Astrophysics Data System (ADS)

Kurucz, Robert L.; Bell, Barbara

1996-01-01

This line list is a replacement for the Kurucz-Peytremann line list. We have combined all the atomic files from CDROM 18 into 534910 line files GFALL.DAT and GFELEM.DAT. These are the data we actually use to compute spectra. They are not up to date. References are given in GFALL.REF or GFELEN.REF. There are no references after 1988. For light elements there are no references after 1979. We have the literature into the 1990's but have not had manpower or funding to update everything. Our current plan is to make a new semiempirical calculation for each species and at that time to include all the data from the literature. One new development is the inclusion of hyperfine splitting for the iron group elements using hyperfine data from the literature through 1993. The data are very incomplete. We have not yet included data for isotopic splitting. We supply a program for splitting the line list for a species. It reads the hyperfine and isotopic splitting parameters for levels and computes the oplittings whenever those levels appear. Lines with no splitting data are copied untouched. Because Sc, Mn, and Co are monoisotopic, only the hyperfine splittings are needed. Since 51V is much more abundant than S0V, the isotope shifts are small for 51V, and we approximate V with 51V. GFALLKYP.DAT has 754946 lines including hyperfine Sc(I), V(I), Mn(I), and Co(I). A bibliography for last year (1994-1995) is also attached.

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

Electronic structure and magnetic properties of disordered Co{sub 2}FeAl Heusler alloy

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

Jain, Vishal, E-mail: vjain045@gmail.com; Jain, Vivek, E-mail: vjain045@gmail.com; Sudheesh, V. D., E-mail: vjain045@gmail.com

The effects of disorder on the magnetic properties of Co{sub 2}FeAl alloy are reported. X-ray diffraction exhibit A2-type disordered structure. Room temperature Mössbauer studies show the presence of two sextets with hyperfine field values of 31T and 30T along with a nonmagnetic singlet. The electronic structure of ordered and disordered Co{sub 2}FeAl alloys, investigated by means of the KKR Green's-function method shows that the magnetic moment of the ordered structure is 5.08μ{sub B} and is 5.10μ{sub B} when disordered. However, a much higher magnetic moment of 5.74μ{sub B} is observed experimentally.

The Structure of the Elusive Simplest Dipeptide Gly-Gly.

PubMed

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

2017-06-01

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

Determination of the fine structure constant using helium fine structure.

PubMed

Smiciklas, Marc; Shiner, David

2010-09-17

We measure 31,908,131.25(30) kHz for the 2(3)}P J=0 to 2 fine structure interval in helium. The difference between this and theory to order mα7 (20 Hz numerical uncertainty) implies 0.22(30) kHz for uncalculated terms. The measurement is performed by using atomic beam and electro-optic laser techniques. Various checks include a 3He 2{3}S hyperfine measurement. We can obtain an independent value for the fine structure constant α with a 5 ppb experimental uncertainty. However, dominant mα8 terms (potentially 1.2 kHz) limit the overall uncertainty to a less competitive 20 ppb in α.

Converting Carbohydrates to Carbon-Based Photocatalysts for Environmental Treatment.

PubMed

Hu, Zhuofeng; Shen, Zhurui; Yu, Jimmy C

2017-06-20

Carbohydrates in biomass can be converted to semiconductive hydrothermal carbonation carbon (HTCC), a material that contains plenty of sp 2 -hybridization structures. Under solar light illumination, HTCC generates photoexcited electrons, holes, and hydroxyl radicals. These species can be used for photocatalytic treatment such as water disinfection and degradation of organic pollutants. The photocatalytic activity of HTCC can be significantly enhanced by iodine doping. The enhancement mechanism is investigated by density functional theoretical calculations and electrochemical measurements. The iodine dopants twist and optimize the structures of the sp 2 -hybridization in HTCC, thereby favoring photon-induced excitation. Moreover, the iodine dopants facilitate the charge transfer between different sp 2 -hybridization structures, thus increasing the conductivity and activity of the HTCC. An added benefit is that the I-doped HTCC exhibits lower cytotoxic effect than the pure HTCC. In addition to monosaccharides (glucose), disaccharides (sucrose), and polysaccharides (starch), we have also transformed crops (e.g., rice), plants (e.g., grass), and even agricultural waste (e.g., straw) and animal waste (e.g., cow dung). The conversion of carbohydrates to HTCC may be considered as a "Trash to Treasure" approach. We believe this discovery will attract a lot of attention from researchers involved in environmental catalysis, waste recycling, and pollution treatment.

Chemistry Notes.

ERIC Educational Resources Information Center

School Science Review, 1982

1982-01-01

Discusses laboratory procedures, classroom materials, and demonstrations including: a model for metallic/ionic structures; Friedel-Crafts acylation reaction; aids to teaching crystal structure; a metal displacement project; silver recovery from fixer and silver residues; iodine sublimation; nature of acids; card models for teaching bonding; and…

Local magnetic moment formation at 119Sn Mössbauer impurity in RCo2 (R=Gd,Tb,Dy,Ho,Er) Laves phase compounds

NASA Astrophysics Data System (ADS)

de Oliveira, A. L.; de Oliveira, N. A.; Troper, A.

2008-04-01

In this work, we theoretically study the local magnetic moment formation and the systematics of the magnetic hyperfine fields at a Mösbauer Sn119 impurity diluted at the R site (R=Gd,Tb,Dy,Ho,Er) of the cubic Laves phase intermetallic compounds RCo2. One considers that the magnetic hyperfine fields have two contributions, (i) the contribution from R ions, calculated via an extended Daniel-Friedel [J. Phys. Chem. Solids 24, 1601 (1963)] model, and (ii) the contribution from the induced magnetic moments arising from the Co neighboring sites. Our calculated self-consistent total magnetic hyperfine fields are in a good agreement with recent experimental data.

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

PubMed

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

2002-12-31

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

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

NASA Astrophysics Data System (ADS)

Soulié, Edgar; Gaugenot, Jacques

1995-04-01

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

Method and apparatus for removing iodine from a nuclear reactor coolant

DOEpatents

Cooper, Martin H.

1980-01-01

A method and apparatus for removing iodine-131 and iodine-125 from a liquid sodium reactor coolant. Non-radioactive iodine is dissolved in hot liquid sodium to increase the total iodine concentration. Subsequent precipitation of the iodine in a cold trap removes both the radioactive iodine isotopes as well as the non-radioactive iodine.

Nontypical iodine–halogen bonds in the crystal structure of (3 E )-8-chloro-3-iodomethylidene-2,3-dihydro-1,4-oxazino[2,3,4- ij ]quinolin-4-ium triiodide

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

Bartashevich, E. V.; Batalov, V. I.; Yushina, I. D.

2016-04-29

Two kinds of iodine–iodine halogen bonds are the focus of our attention in the crystal structure of the title salt, C 12H 8ClINO +·I 3 -, described by X-ray diffraction. The first kind is a halogen bond, reinforced by charges, between the I atom of the heterocyclic cation and the triiodide anion. The second kind is the rare case of a halogen bond between the terminal atoms of neighbouring triiodide anions. Lastly, the influence of relatively weakly bound iodine inside an asymmetric triiodide anion on the thermal and Raman spectroscopic properties has been demonstrated.

[Study on the amount of daily iodine intake of inhabitants living in drinking water with excessive iodine content areas after termination of iodized salt supply].

PubMed

Zhang, Gen-hong; Li, Su-mei; Zheng, He-ming; Wang, Chuan-gang; Liu, Lie-jun; Li, Xiu-wei; Zhang, Hao-feng; Ke, Geng-yin; Ma, Jian-guo; Yang, Jin; Ma, Ying; Liu, Jin-wen

2007-03-01

To investigate the amount of daily iodine intake in the diet of the target population in drinking water with areas of excessive iodine after stopping supply of iodized salt, to provide evidence for developing strategies on control and prevention of excessive iodine. 335 objectives were selected by a two-stage sampling method in 4 administrative villages with different iodine contents in drinking water. The amount of drinking water intake and dietary survey for 335 people were done by a door-to-door survey,while the iodine contents in the drinking water of each selected family, local staple food and vegetable were measured. The median level of iodine in drinking water was 431.5 microg/L while the daily amount of iodine intake among the three groups of waters with different iodine contents were all greater than RNI. The daily iodine intake of local people was all greater than UL in the areas where the water iodine contents were more than 300 microg/L. It was of statistical sense that the iodine mean intake per capita per day of the three groups differed at different water iodine levels (P < 0.01). The iodine mean intake per capita per day of the three groups of different water iodine levels increased along with water iodine and showed a uptrend (P < 0.01). 83.2%-98.7% of the daily iodine intake of the three groups was from drinking water and 1.3%-16.8% came from food. The iodine intake had high-positive correlation relation with the content of water iodine (P < 0.01). It was concluded that drinking water was the main source of iodine intake in areas with iodine excessive water by the percentage of over 80%. It was necessary to adopt measures to improve the quality of water to decrease the iodine content other than just stopping supplies of iodized salt in the areas where the water iodine contents were greater than 300 microg/L, in order to prevent and control excessive intake of iodine.

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

NASA Astrophysics Data System (ADS)

Diermaier, M.; Jepsen, C. B.; Kolbinger, B.; Malbrunot, C.; Massiczek, O.; Sauerzopf, C.; Simon, M. C.; Zmeskal, J.; Widmann, E.

2017-06-01

Antihydrogen, the lightest atom consisting purely of antimatter, is an ideal laboratory to study the CPT symmetry by comparison with hydrogen. With respect to absolute precision, transitions within the ground-state hyperfine structure (GS-HFS) are most appealing by virtue of their small energy separation. ASACUSA proposed employing a beam of cold antihydrogen atoms in a Rabi-type experiment, to determine the GS-HFS in a field-free region. Here we present a measurement of the zero-field hydrogen GS-HFS using the spectroscopy apparatus of ASACUSA's antihydrogen experiment. The measured value of νHF=1,420,405,748.4(3.4) (1.6) Hz with a relative precision of 2.7 × 10-9 constitutes the most precise determination of this quantity in a beam and verifies the developed spectroscopy methods for the antihydrogen HFS experiment to the p.p.b. level. Together with the recently presented observation of antihydrogen atoms 2.7 m downstream of the production region, the prerequisites for a measurement with antihydrogen are now available within the ASACUSA collaboration.

One step beyond the electric dipole approximation: An experiment to observe the 5p → 6p forbidden transition in atomic rubidium

NASA Astrophysics Data System (ADS)

Ponciano-Ojeda, F.; Hernández-Gómez, S.; Mojica-Casique, C.; Ruiz-Martínez, E.; López-Hernández, O.; Colín-Rodríguez, R.; Ramírez-Martínez, F.; Flores-Mijangos, J.; Sahagún, D.; Jáuregui, R.; Jiménez-Mier, J.

2018-01-01

An advanced undergraduate experiment to study the 5 P 3 / 2 → 6 P 3 / 2 electric quadrupole transition in rubidium atoms is presented. The experiment uses two external cavity diode lasers, one operating at the D2 rubidium resonance line and the other built with commercial parts to emit at 911 nm. The lasers produce the 5 s → 5 p → 6 p excitation sequence in which the second step is the forbidden transition. Production of atoms in the 6 P 3 / 2 state is observed by detection of the 420 nm fluorescence that results from electric dipole decay into the ground state. Lines whose widths are significantly narrower than the Doppler width are used to study the hyperfine structure of the 6 P 3 / 2 state in rubidium. The spectra illustrate characteristics unique to electric dipole forbidden transitions, like the electric quadrupole selection rules; they are also used to show general aspects of two-color laser spectroscopy such as velocity selection and hyperfine pumping.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

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

PubMed

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

2016-01-12

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

Interface influence on the properties of Co90Fe10 films on soft magnetic underlayers - Magnetostrictive and Mössbauer spectrometry studies

NASA Astrophysics Data System (ADS)

Szumiata, Tadeusz; Gzik-Szumiata, Małgorzata; Brzózka, Katarzyna; Górka, Bogumił; Gawroński, Michał; Caruana Finkel, Anastasia; Reeves-McLaren, Nik; Morley, Nicola A.

2016-03-01

The main aim of the work was to show the correlation between magnetostrictive properties and microstructure of 25 nm thick Co90Fe10 films deposited on soft magnetic underlayers. A special attention was paid to the role of the interface region. In the case of Co90Fe10 on 25 nm and 35 nm thick METGLAS underlayers one can resolve in conversion electron Mössbauer spectra two hyperfine field distributions (high-field and medium-field ones) corresponding to both constituents of bilayers. Analogical distributions describe the spectra of Co90Fe10 on 25 nm and 35 nm thick Ni81Fe19 underlayers, however an additional low-field, smeared component has been observed. It has been attributed to the interface layer (of partially disordered structure) between magnetostrictive layer and soft magnetic layer. Such interpretation is backed up by the obtained strong correlation between mean hyperfine field value and magnetostriction constant of the films. The investigated bilayers are good candidates for MRAM devices.

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

PubMed

Diermaier, M; Jepsen, C B; Kolbinger, B; Malbrunot, C; Massiczek, O; Sauerzopf, C; Simon, M C; Zmeskal, J; Widmann, E

2017-06-12

Antihydrogen, the lightest atom consisting purely of antimatter, is an ideal laboratory to study the CPT symmetry by comparison with hydrogen. With respect to absolute precision, transitions within the ground-state hyperfine structure (GS-HFS) are most appealing by virtue of their small energy separation. ASACUSA proposed employing a beam of cold antihydrogen atoms in a Rabi-type experiment, to determine the GS-HFS in a field-free region. Here we present a measurement of the zero-field hydrogen GS-HFS using the spectroscopy apparatus of ASACUSA's antihydrogen experiment. The measured value of ν HF =1,420,405,748.4(3.4) (1.6) Hz with a relative precision of 2.7 × 10 -9 constitutes the most precise determination of this quantity in a beam and verifies the developed spectroscopy methods for the antihydrogen HFS experiment to the p.p.b. level. Together with the recently presented observation of antihydrogen atoms 2.7 m downstream of the production region, the prerequisites for a measurement with antihydrogen are now available within the ASACUSA collaboration.

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

PubMed Central

Diermaier, M.; Jepsen, C. B.; Kolbinger, B.; Malbrunot, C.; Massiczek, O.; Sauerzopf, C.; Simon, M. C.; Zmeskal, J.; Widmann, E.

2017-01-01

Antihydrogen, the lightest atom consisting purely of antimatter, is an ideal laboratory to study the CPT symmetry by comparison with hydrogen. With respect to absolute precision, transitions within the ground-state hyperfine structure (GS-HFS) are most appealing by virtue of their small energy separation. ASACUSA proposed employing a beam of cold antihydrogen atoms in a Rabi-type experiment, to determine the GS-HFS in a field-free region. Here we present a measurement of the zero-field hydrogen GS-HFS using the spectroscopy apparatus of ASACUSA's antihydrogen experiment. The measured value of νHF=1,420,405,748.4(3.4) (1.6) Hz with a relative precision of 2.7 × 10−9 constitutes the most precise determination of this quantity in a beam and verifies the developed spectroscopy methods for the antihydrogen HFS experiment to the p.p.b. level. Together with the recently presented observation of antihydrogen atoms 2.7 m downstream of the production region, the prerequisites for a measurement with antihydrogen are now available within the ASACUSA collaboration. PMID:28604657

Iodine deficiency in pregnant women living in the South-East of the UK: the influence of diet and nutritional supplements on iodine status

PubMed Central

Bath, Sarah C.; Walter, Alan; Taylor, Andrew; Wright, John; Rayman, Margaret P.

2015-01-01

Iodine is a key component of the thyroid hormones which are crucial for brain development. Pregnant women are vulnerable to iodine deficiency because their requirement for iodine is higher than that of non-pregnant adults. Data on the iodine status of UK pregnant women are sparse and there are no such data in the South East. One hundred pregnant women were recruited to a cross-sectional study at the Royal Surrey County Hospital, Guildford, at their first-trimester visit for an ultrasound scan. Participants provided a spot-urine sample (for the measurement of urinary iodine and creatinine concentrations) and 24-hour excretion of iodine was estimated from the urinary iodine-to-creatinine ratio. Women completed a general questionnaire and a food-frequency questionnaire. The median urinary iodine concentration (85·3 μg/l) indicated that the group was iodine deficient by WHO criteria. The median values of the iodine-to-creatinine ratio (122·9 μg/g) and of the estimated 24-hr iodine excretion (151·2 μg/day) were also suggestive of iodine deficiency. Urinary iodine concentration was significantly higher in women taking an iodine-containing prenatal supplement (n=42) than in those not taking such a supplement (P<0·001). In adjusted analyses, milk intake, maternal age and iodine-containing prenatal supplement use were positively associated with estimated 24-hour urinary iodine excretion. Our finding of iodine deficiency in these women gives cause for concern. We suggest that women of childbearing age and pregnant women should be given advice on how to improve their iodine status through dietary means. A national survey of iodine status in UK pregnant women is required. PMID:24398008

Biofortification of lettuce (Lactuca sativa L.) with iodine: the effect of iodine form and concentration in the nutrient solution on growth, development and iodine uptake of lettuce grown in water culture.

PubMed

Voogt, Wim; Holwerda, Harmen T; Khodabaks, Rashied

2010-04-15

Iodine is an essential trace element for humans. Two billion individuals have insufficient iodine intake. Biofortification of vegetables with iodine offers an excellent opportunity to increase iodine intake by humans. The main aim was to study the effect of iodine form and concentration in the nutrient solution on growth, development and iodine uptake of lettuce, grown in water culture. In both a winter and summer trial, dose rates of 0, 13, 39, 65, and 90 or 129 microg iodine L(-1), applied as iodate (IO(3)(-)) or iodide (I(-)), did not affect plant biomass, produce quality or water uptake. Increases in iodine concentration significantly enhanced iodine content in the plant. Iodine contents in plant tissue were up to five times higher with I(-) than with IO(3)(-). Iodine was mainly distributed to the outer leaves. The highest iodide dose rates in both trials resulted in 653 and 764 microg iodine kg(-1) total leaf fresh weight. Biofortification of lettuce with iodine is easily applicable in a hydroponic growing system, both with I(-) and IO(3)(-). I(-) was more effective than IO(3)(-). Fifty grams of iodine-biofortified lettuce would provide, respectively, 22% and 25% of the recommended daily allowance of iodine for adolescents and adults. (c) 2010 Society of Chemical Industry.

[Iodine concentration in cooking salt consumed in Lubumbashi and the iodine status of vulnerable people: case study of pregnant women living in underprivileged areas].

PubMed

Banza, Bienvenue Ilunga; Lumbu, Jean Baptiste Simbi; Donnen, Philippe; Twite, Eugène Kabange; Kwete, Daniel Mikobi; Kazadi, Costa Mwadianvita; Ozoza, Jean Okolonken; Habimana, Laurence; Kalenga, Prosper Muenze Kayamba; Robert, Annie

2016-01-01

Consumption of low iodine salt can cause different types of disorders associated with iodine deficiency. This study aims to determine iodine content in table salt consumed in Lubumbashi and iodine status of pregnant women who are the main target of iodine deficiency. aAdescriptive cross-sectional study was devoted to an iodometric iodine analysis of 739 salt samples collected from the households and the markets of Lubumbashi in 2014. Previously, urinary iodine concentrations were determined in 225 pregnant women received for consultation from 15 March 2009 to 25 April 2011 by mineralization technique using ammonium persulphate. Our survey found that 47.5% of the cooking salt samples were adequately iodized (from 15 to 40 ppm), 36,9% of the samples had low iodine levels, 7,4% of the samples had too much iodine and 8,1% of the samples were not iodized. Iodine concentration in the analyzed cooking salt reached an overall average of 54,9%, being clearly below the WHO Standards (90%). By measuring urinary iodine concentration of pregnant women, iodine deficiency (urinary iodine <150 µg/l) was observed in 52%. The low availability of iodine from consumed salt in Lubumbashi could be responsible for a large proportion of the observed iodine deficiency in pregnant women, exposing them to the major risks for disorders associated with iodine deficiency.

Risk of Suboptimal Iodine Intake in Pregnant Norwegian Women

PubMed Central

Brantsæter, Anne Lise; Abel, Marianne Hope; Haugen, Margaretha; Meltzer, Helle Margrete

2013-01-01

Pregnant women and infants are exceptionally vulnerable to iodine deficiency. The aims of the present study were to estimate iodine intake, to investigate sources of iodine, to identify predictors of low or suboptimal iodine intake (defined as intakes below 100 μg/day and 150 μg/day) in a large population of pregnant Norwegian women and to evaluate iodine status in a sub-population. Iodine intake was calculated based on a validated Food Frequency Questionnaire in the Norwegian Mother and Child Cohort. The median iodine intake was 141 μg/day from food and 166 μg/day from food and supplements. Use of iodine-containing supplements was reported by 31.6%. The main source of iodine from food was dairy products, contributing 67% and 43% in non-supplement and iodine-supplement users, respectively. Of 61,904 women, 16.1% had iodine intake below 100 μg/day, 42.0% had iodine intake below 150 μg/day and only 21.7% reached the WHO/UNICEF/ICCIDD recommendation of 250 μg/day. Dietary behaviors associated with increased risk of low and suboptimal iodine intake were: no use of iodine-containing supplements and low intake of milk/yogurt, seafood and eggs. The median urinary iodine concentration measured in 119 participants (69 μg/L) confirmed insufficient iodine intake. Public health strategies are needed to improve and secure the iodine status of pregnant women in Norway. PMID:23389302

Risk of suboptimal iodine intake in pregnant Norwegian women.

PubMed

Brantsæter, Anne Lise; Abel, Marianne Hope; Haugen, Margaretha; Meltzer, Helle Margrete

2013-02-06

Pregnant women and infants are exceptionally vulnerable to iodine deficiency. The aims of the present study were to estimate iodine intake, to investigate sources of iodine, to identify predictors of low or suboptimal iodine intake (defined as intakes below 100 μg/day and 150 μg/day) in a large population of pregnant Norwegian women and to evaluate iodine status in a sub-population. Iodine intake was calculated based on a validated Food Frequency Questionnaire in the Norwegian Mother and Child Cohort. The median iodine intake was 141 μg/day from food and 166 μg/day from food and supplements. Use of iodine-containing supplements was reported by 31.6%. The main source of iodine from food was dairy products, contributing 67% and 43% in non-supplement and iodine-supplement users, respectively. Of 61,904 women, 16.1% had iodine intake below 100 μg/day, 42.0% had iodine intake below 150 μg/day and only 21.7% reached the WHO/UNICEF/ICCIDD recommendation of 250 μg/day. Dietary behaviors associated with increased risk of low and suboptimal iodine intake were: no use of iodine-containing supplements and low intake of milk/yogurt, seafood and eggs. The median urinary iodine concentration measured in 119 participants (69 μg/L) confirmed insufficient iodine intake. Public health strategies are needed to improve and secure the iodine status of pregnant women in Norway.

Electron-Nuclear Quantum Information Processing

DTIC Science & Technology

2008-11-13

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

An EPR investigation of the dynamic Jahn-Teller effect in SrCl2:y(2 plus) and SrCl2:Sc(2 plus)

NASA Technical Reports Server (NTRS)

Herrington, J. R.; Estle, T. L.; Boatner, L. A.

1972-01-01

EPR spectra have been observed for SrCl2:Y(2+) and SrCl2:Sc(2+) at liquid helium temperatures. At 1.2 K the spectra were dominated by anisotropic hyperfine patterns whose lineshapes and angular dependences were explained using second order solutions of the effective Hamiltonian for an isolated 2Eg state split by large random internal strains. Pronounced asymmetries in some of the strin produced lineshapes for Srcl2:Sc(2+) are shown to result from second order terms in the solution of the effective Hamiltonian. Coexisting with the anisotropic hyperfine patterns are weak nearly isotropic hyperfine patterns with typical lineshapes. Variations in the apparent intensity of lines in these weak hyperfine patterns as functions of the applied magnetic field direction and temperature imply that these lines result from averaging by vibronic relaxation of a portion of the anisotropic pattern. The effective Hamiltonian parameters for SrCl2:La(2+), SrCl2:y(2+), and SrCl2:SC(2+) are analyzed in terms of crystal field theory modified to include a dynamic Jahn-Teller effect.

Precision Saturated Absorption Spectroscopy of H3+

NASA Astrophysics Data System (ADS)

Guan, Yu-chan; Liao, Yi-Chieh; Chang, Yung-Hsiang; Peng, Jin-Long; Shy, Jow-Tsong

2016-06-01

In our previous work on the Lamb dips of the νb{2} fundamental band of H3+, the saturated absorption spectrum was obtained by the third-derivative spectroscopy using frequency modulation [1]. However, the frequency modulation also causes error in absolute frequency determination. To solve this problem, we have built an offset-locking system to lock the OPO pump frequency to an iodine-stabilized Nd:YAG laser. With this modification, we are able to scan the OPO idler frequency precisely and obtain the profile of the Lamb dips. Double modulation (amplitude modulation of the idler power and concentration modulation of the ion) is employed to subtract the interference fringes of the signal and increase the signal-to-noise ratio effectively. To Determine the absolute frequency of the idler wave, the pump wave is offset locked on the R(56) 32-0 a10 hyperfine component of 127I2, and the signal wave is locked on a GPS disciplined fiber optical frequency comb (OFC). All references and lock systems have absolute frequency accuracy better than 10 kHz. Here, we demonstrate its performance by measuring one transition of methane and sixteen transitions of H3+. This instrument could pave the way for the high-resolution spectroscopy of a variety of molecular ions. [1] H.-C. Chen, C.-Y. Hsiao, J.-L. Peng, T. Amano, and J.-T. Shy, Phys. Rev. Lett. 109, 263002 (2012).

High-resolution sub-Doppler infrared spectroscopy of atmospherically relevant Criegee precursor CH2I radicals: CH2 stretch vibrations and "charge-sloshing" dynamics

NASA Astrophysics Data System (ADS)

Kortyna, A.; Lesko, D. M. B.; Nesbitt, D. J.

2018-05-01

The combination of a pulsed supersonic slit-discharge source and single-mode difference frequency direct absorption infrared spectroscopy permit first high resolution infrared study of the iodomethyl (CH2I) radical, with the CH2I radical species generated in a slit jet Ne/He discharge and cooled to 16 K in the supersonic expansion. Dual laser beam detection and collisional collimation in the slit expansion yield sub-Doppler linewidths (60 MHz), an absolute frequency calibration of 13 MHz, and absorbance sensitivities within a factor of two of the shot-noise limit. Fully rovibrationally resolved direct absorption spectra of the CH2 symmetric stretch mode (ν2) are obtained and fitted to a Watson asymmetric top Hamiltonian with electron spin-rotation coupling, providing precision rotational constants and spin-rotation tensor elements for the vibrationally excited state. Analysis of the asymmetric top rotational constants confirms a vibrationally averaged planar geometry in both the ground- and first-excited vibrational levels. Sub-Doppler resolution permits additional nuclear spin hyperfine structures to be observed, with splittings in excellent agreement with microwave measurements on the ground state. Spectroscopic data on CH2I facilitate systematic comparison with previous studies of halogen-substituted methyl radicals, with the periodic trends strongly correlated with the electronegativity of the halogen atom. Interestingly, we do not observe any asymmetric CH2 stretch transitions, despite S/N ≈ 25:1 on strongest lines in the corresponding symmetric CH2 stretch manifold. This dramatic reversal of the more typical 3:1 antisymmetric/symmetric CH2 stretch intensity ratio signals a vibrational transition moment poorly described by simple "bond-dipole" models. Instead, the data suggest that this anomalous intensity ratio arises from "charge sloshing" dynamics in the highly polar carbon-iodine bond, as supported by ab initio electron differential density plots and indeed consistent with observations in other halomethyl radicals and protonated cluster ions.

Neonatal hypothyroid screening in monitoring of iodine deficiency and iodine supplementation in Poland.

PubMed

Ołtarzewski, M; Szymborski, J

2003-01-01

Neonatal hypothyroid screening in Poland is standardised and all newborns screening data are registered in central data base in the National Institute of Mother and Child. About 400,000 newborns are screened per year for hypothyroidism (TSH) and phenylketonuria (PKU). Unfortunately, obstetric clinics still use antiseptics that contain iodine. According to our data 71% of clinics used iodine in 1998 (58% iodine tincture and 13% povidone iodine) and 58.2% (35.4 iodine tincture and 13% povidone iodine) in the year 2000. Presence of iodine resulted in over 3 times increase of a percentage of TSH levels over cut off, increasing the number of false positives in the hypothyroid screening. Analysis of TSH distribution for iodine containing and iodine free hospitals gave totally different estimation of iodine deficiency according to WHO criteria. In the group of iodine free hospitals 24 regions were classified as not deficient, 9 regions were borderline with a fraction of TSH levels over 5 mlU/l of 3-5%. 10 regions could not be analysed because all hospitals declared use of iodine. In the second group all regions were iodine deficient. TSH distribution since 1994 shows significant decrease of percentage of TSH levels over cut off from 2.23% in 1994 to 0.16 in 1997 and to 0.12 in 2000. These changes are most probably connected with successive introduction of iodine supplementation which became obligatory in 1997 and suggest that iodine supplementation covers iodine requirements during pregnancy. Iodine deficiency and iodine supplementation in Poland can be studied using TSH blood spot newborn screening results in correlation with data on interfering factors and in reference to modified criteria for the analytical test and the population. To reduce false positive rate in neonatal hypothyroid screening iodine containing antiseptics, particularly iodine tincture, should be withdrawn from all obstetrics clinics in Poland.

Iodine Deficiency and Excess Coexist in China and Induce Thyroid Dysfunction and Disease: A Cross-Sectional Study

PubMed Central

Meng, Fangang; Liu, Shoujun; Fan, Zhipeng; Wu, Junhua; Sun, Dianjun

2014-01-01

Background In spite of the salt iodization, iodine deficiency disorders (IDD) have not been sustainably eliminated in China. There are coastal areas with low iodized salt coverage rates (iodine nutrition is inadequate) and other areas with excessive amounts of iodine in the drinking water. Objective This study aimed to clarify the association of iodine deficiencies resulting from a low coverage rate of iodized salt, excess iodine intake from drinking water with thyroid function and disease in adults. Design A cross-sectional study was conducted in adults in different iodine nutrition areas in three provinces in China. Results The prevalence of thyroid nodules was 15.52%, 8.66% and 22.17% in the iodine excess, sufficient and deficient groups, respectively. The prevalence of subclinical hypothyroidism was 20.09%, 10.41%, and 2.25% in the excess, sufficient and deficient iodine groups, respectively. The prevalence of subclinical hyperthyroidism and overt hyperthyroidism in the iodine deficient group was higher than that in the iodine excess group ( = 9.302, p = 0.002) and iodine sufficient group ( = 7.553, p = 0.006). Thyroid-stimulating hormone (TSH) was significantly correlated with excess iodine intake (β = 1.764,P = 0.001) and deficient iodine intake (β = −1.219, P = 0.028). Conclusions Thyroid nodules are more likely to be present in the iodine excess and deficient areas than in the iodine sufficient areas. Subclinical hyperthyroidism and overt hyperthyroidism are more likely to be prevalent in the iodine deficient areas than in the iodine excess or sufficient areas. Subclinical hypothyroidism is more likely to be prevalent in the high iodine intake areas than in the iodine deficient or sufficient areas. Median TSH may be deemed as an alternative indicator for monitoring the iodine nutrition status of the adult population in iodine excess and deficient areas. PMID:25375854

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

NASA Astrophysics Data System (ADS)

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

2015-08-01

For many decades, the Atomic Spectroscopy Groups at the National Institute of Standards and Technology (NIST) and Imperial College London (ICL) have measured atomic data of astronomical interest. Our spectrometers include Fourier transform (FT) spectrometers at NIST and ICL covering the region 1350 Å to 5.5 μm and a 10.7-m grating spectrometer at NIST covering wavelengths from 300 - 5000 Å. Sources for these spectra include high-current continuous and pulsed hollow cathode (HCL) lamps, Penning discharges, and sliding spark discharges. Recent work has focused on the measurement and analysis of wavelengths, energy levels, and hyperfine structure (HFS) constants for iron-group elements. The analysis of FT spectra of Cr I, Mn I, and Mn II is being led by ICL and is described in a companion poster [1]. Current work being led by NIST includes the analysis of HFS in Mn II, analysis of Mn II in the vacuum ultraviolet, and a comprehensive analysis of Sc II.Comprehensive HFS constants for Mn II are needed for the interpretation of stellar spectra and incorrect abundances may be obtained when HFS is omitted. Holt et al. [2] have measured HFS constants for 59 levels of Mn II using laser spectroscopy. We used FT spectra of Mn/Ni and Mn/Cu HCLs covering wavelength ranges from 1350 Å to 5.4 μm to confirm 26 of the A constants of Holt et al. and obtain values for roughly 40 additional levels. We aim to obtain HFS constants for the majority of lines showing significant HFS that are observed in chemically-peculiar stars.Spectra of Sc HCLs have been recorded from 1800 - 6700 Å using a vacuum ultraviolet FT spectrometer at NIST. Additional measurements to cover wavelengths above 6700 Å and below 1800 Å are in progress. The spectra are being analyzed by NIST and Alighar Muslim University, India in order to derive improved wavelengths, energy levels, and hyperfine structure parameters.This work was partially supported by NASA, the STFC and PPARC (UK), the Royal Society of the UK, and the Leverhulme Trust.[1] J. C. Pickering, F. Liggins, C. Clear, M. Ruffoni, G. Nave, C. Sansonetti (this meeting)[2] R. A. Holt, T. J. Scholl & S. D. Rosner, MNRAS 306, 107 (1999)

Spectrally resolved hyperfine interactions between polaron and nuclear spins in organic light emitting diodes: Magneto-electroluminescence studies

NASA Astrophysics Data System (ADS)

Crooker, S. A.; Liu, F.; Kelley, M. R.; Martinez, N. J. D.; Nie, W.; Mohite, A.; Nayyar, I. H.; Tretiak, S.; Smith, D. L.; Ruden, P. P.

2014-10-01

We use spectrally resolved magneto-electroluminescence (EL) measurements to study the energy dependence of hyperfine interactions between polaron and nuclear spins in organic light-emitting diodes. Using layered devices that generate bright exciplex emission, we show that the increase in EL emission intensity I due to small applied magnetic fields of order 100 mT is markedly larger at the high-energy blue end of the EL spectrum (ΔI/I ˜ 11%) than at the low-energy red end (˜4%). Concurrently, the widths of the magneto-EL curves increase monotonically from blue to red, revealing an increasing hyperfine coupling between polarons and nuclei and directly providing insight into the energy-dependent spatial extent and localization of polarons.

Iodine Deficiency and Iodine Prophylaxis in Pregnancy.

PubMed

Trofimiuk-Mudlner, Malgorzata; Hubalewska-Dydejczyk, Alicja

2017-01-01

Physiological changes in pregnancy result in increased iodine demand, which may not be met in areas of mild-to-moderate iodine deficiency or borderline sufficiency. As a pregnant woman is the only source of thyroid hormones for her child during early gestation, iodine deficiencyinduced hypothyroxinemia may have deleterious effects on fetal development. To present the current approach to iodine deficiency and its prophylaxis during pregnancy. A review of the current literature including patents on iodine deficiency in pregnancy has been performed. Negative influence of severe iodine deficiency on fetal development has been proved, and evidence on a deleterious impact of milder forms of iodine deficiency on cognition of the offspring is rapidly growing. Although the WHO has addressed the issues of monitoring iodine status during pregnancy, prophylactic measures and assessment of their effectiveness, there are some controversies, regarding for example the best methods for control of iodine status. New patents in urinary iodine measurement methods may make iodine nutrition monitoring easier. The main method of iodine prophylaxis, in pregnancy also, is universal salt iodization. However, particularly if there is not sufficient coverage of the households with iodized salt, additional measures, such as oral supplementation with potassium iodide tablets, are necessary in pregnant women to provide adequate iodine nutrition. Iodine supplementation improves maternal thyroid function indices; particularly, it prevents goiter formation. Stronger evidence on beneficial effects of iodine supplementation of mild-to-moderate iodine deficient pregnant women on cognitive function of their children is still needed. It may be provided by randomized controlled trials and international initiatives. Changes in the iodine prophylaxis system should be monitored, both to prevent decreased or excessive iodine intake. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Superiority of delayed risk stratification in differentiated thyroid cancer after total thyroidectomy and radioactive iodine ablation.

PubMed

Hong, Chae Moon; Lee, Won Kee; Jeong, Shin Young; Lee, Sang-Woo; Ahn, Byeong-Cheol; Lee, Jaetae

2014-11-01

The aim of this study was to validate the effectiveness of delayed risk stratification (DRS) in predicting structural progression and compare the predictive value of American Thyroid Association (ATA) risk stratification with that of DRS in patients with differentiated thyroid cancer (DTC). A total of 398 patients with DTC who underwent surgery followed by radioactive iodine ablation were enrolled. Patients were categorized as having excellent response, acceptable response, biochemical incomplete response, or structural incomplete response at 8-15 months' evaluation after radioactive iodine ablation for DRS. Effectiveness of DRS was evaluated according to structural progression-free survival (PFS; median follow-up, 10.7 years). A total of 229 patients (57.5%) were classified as having excellent response, 78 (19.6%) as having acceptable response, 62 (15.6%) as having biochemical incomplete response, and 29 patients (7.3%) as having structural incomplete response. After DRS, 60.2% of intermediate-risk patients and 20.5% of high-risk patients were shifted to the excellent response category. Sixty-nine patients (17.3%) showed structural progression. DRS showed statistical difference in PFS (hazard ratio, 4.268; 95% confidence interval, 3.258-5.477; P<0.001). In multivariate analysis of ATA risk stratification and DRS, DRS was significantly associated with PFS (hazard ratio, 4.383; 95% confidence interval, 3.250-5.912; P<0.001), but ATA risk stratification was not. There was no significant difference in deviances between the use of DRS alone and the use of both DRS and ATA risk stratification (χ=0.103, d.f.=1, P=0.748). DRS is superior to ATA risk stratification in predicting structural disease progression for DTC patients.

Development of Databases on Iodine in Foods and Dietary Supplements

PubMed Central

Ershow, Abby G.; Skeaff, Sheila A.; Merkel, Joyce M.; Pehrsson, Pamela R.

2018-01-01

Iodine is an essential micronutrient required for normal growth and neurodevelopment; thus, an adequate intake of iodine is particularly important for pregnant and lactating women, and throughout childhood. Low levels of iodine in the soil and groundwater are common in many parts of the world, often leading to diets that are low in iodine. Widespread salt iodization has eradicated severe iodine deficiency, but mild-to-moderate deficiency is still prevalent even in many developed countries. To understand patterns of iodine intake and to develop strategies for improving intake, it is important to characterize all sources of dietary iodine, and national databases on the iodine content of major dietary contributors (including foods, beverages, water, salts, and supplements) provide a key information resource. This paper discusses the importance of well-constructed databases on the iodine content of foods, beverages, and dietary supplements; the availability of iodine databases worldwide; and factors related to variability in iodine content that should be considered when developing such databases. We also describe current efforts in iodine database development in the United States, the use of iodine composition data to develop food fortification policies in New Zealand, and how iodine content databases might be used when considering the iodine intake and status of individuals and populations. PMID:29342090

Speciation analysis of I-127,129 in the crop field soil contaminated by the Fukushima Dai-ichi nuclear power plant accident with newly developed chemical separation techniques

NASA Astrophysics Data System (ADS)

Honda, Maki; Matsuzaki, Hiroyuki; Saito, Takumi; Nagai, Hisao

2014-05-01

In previous study, we investigated the depth profile of the accident derived I-129 and downward migration speed in soils of near-field of Fukushima Dai-ichi Nuclear Power Plant, including crop fields and man-made fields. I-129 in soil was measured by AMS and stable iodine (I-127) was measured by ICP-MS at MALT (Micro Analysis Laboratory, Tandem accelerator), The University of Tokyo. It was found that I-129 was concentrated near surface but distributed deeper compared with Cs-137. It was also found that I-129 seems to move downward more quickly than Cs-137. To investigate the adsorption mechanism and the elemental process of migration of the accident derived I-129 in soil, it is important to know what kind of component the I-129 combines with. Recent studies on the X-ray absorption fine structure (XAFS), especially near edge structure (XANES), reported that the stable iodine (I-127) in soil existed as an organic component. However, it had not yet been proved that it was also the case with the accident derived I-129 because it had been incorporated in the soil system only recently and the abundance of I-129 in soil was more than 8 orders of magnitude smaller than sub-ppm level stable iodine (I-127). In this study a progressive sequential extraction method including the dialysis and the dynamic headspace method was newly developed to obtain only the iodine sticking to the soil organic component. The stable iodine can be quantified by direct analysis of the fraction and I-129 can be quantified by AMS method of the fraction added with carrier. The fraction of the organic component for I-127 and I-129 can be evaluated respectively by comparing with the other fraction and/or with the total concentration obtained by the bulk analysis (e.g. by the pyrohydrolysis).

A physiologically based pharmacokinetic model for lactational transfer of Na-131I

NASA Astrophysics Data System (ADS)

Turner, Anita Loretta

The excretion of radionuclides in human breast milk after administration of radiopharmaceuticals is a concern as a radiation risk to nursing infants. It is not uncommon to administer radiopharmaceuticals to lactating patients due to emergency nuclear medicine investigations such as thyroid complications, kidney failure, and pulmonary embolism. There is a need to quantify the amount of radioactivity translocated into breast milk in cases of ingestion by a breast-fed infant. A physiologically based pharmacokinetic model (PBPK) and a modified International Commission on Radiological Protection (ICRP) model have been developed to predict iodine concentrations in breast milk after ingestion of radioiodine by the mother. In the PBPK model, all compartments are interconnected by blood flow and represent real anatomic tissue regions in the body. All parameters involved are measurable values with physiological or physiochemical meaning such as tissue masses, blood flow rates, partition coefficients and cardiac output. However, some of the parameters such as the partition coefficients and metabolic constants are not available for iodine and had to be inferred from other information. The structure of the PBPK model for the mother consists of the following tissue compartments: gastrointestinal tract, blood, kidney, thyroid, milk, and other tissues. With the exception of the milk compartment, the model for the nursing infant is structured similarly to the mother. The ICRP model describing iodine metabolism in a standard 70-kg man was modified to represent iodine metabolism in a lactating woman and nursing infant. The parameters involved in this model are transfer rates and biological half-lives which are based on experimental observations. The results of the PBPK model and the modified ICRP model describing the lactational transfer of iodine were compared. When administering 1 mCi of Na131I to the lactating mother, the concentration reaches a maximum of 0.1 mCi/liter in 24 hours and decreases with an effective half-life of 1.2 day.

Effects of iodine deficiency in pregnancy.

PubMed

Pearce, Elizabeth N

2012-06-01

Dietary iodine requirements are increased in pregnancy due to increased thyroid hormone production, increased renal iodine losses, and fetal iodine requirements. Adverse effects of iodine deficiency in pregnancy include maternal and fetal goiter, cretinism, intellectual impairments, neonatal hypothyroidism, and increased pregnancy loss and infant. Dietary iodine requirements remain increased in lactation due to the concentration of iodine in breast milk. Iodine deficiency remains a significant global public health problem. Excess iodine ingestion in pregnancy, while a relatively uncommon problem, may also have adverse fetal effects. However, the safe upper limit for chronic iodine ingestion in pregnancy and lactation is not currently well defined. Copyright © 2012 Elsevier GmbH. All rights reserved.

A Study of 2-Iodobutane by Rotational Spectroscopy

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

Arsenault, Eric A.; Obenchain, Daniel A.; Choi, Yoon Jeong

2016-09-15

The rotational transitions belonging to 2-iodobutane (sec-butyl-iodide, CH3CHICH2CH3) have been measured over the frequency range 5.5-16.5 GHz via jet-pulsed Fourier transform microwave (FTMW) spectroscopy. The complete nuclear quadrupole coupling tensor of iodine, ¬, has been obtained for the gauche (g)-, anti (a)-, and gauche0 (g0)-conformers, as well as the four 13C isotopologues of the gauche species. Rotational constants, centrifugal distortion constants, quadrupole coupling constants, and nuclear spin-rotation constants were determined for each species. Changes in the ¬ of the iodine nucleus, resulting from conformational and isotopic dierences, will be discussed. Isotopic substitution of g-2-iodobutane allowed for a rs structure tomore » be determined for the carbon backbone. Additionally, isotopic substitution, in conjunction with an ab initio structure, allowed for a t of various r0 structural parameters belonging to g-2-iodobutane.« less

Fine and hyperfine collisional excitation of C6H by He

NASA Astrophysics Data System (ADS)

Walker, Kyle M.; Lique, François; Dawes, Richard

2018-01-01

Hydrogenated carbon chains have been detected in interstellar and circumstellar media and accurate modelling of their abundances requires collisional excitation rate coefficients with the most abundant species. Among them, the C6H molecule is one of the most abundant towards many lines of sight. Hence, we determined fine and hyperfine-resolved rate coefficients for the excitation of C6H(X2Π) due to collisions with He. We present the first interaction potential energy surface for the C6H-He system, obtained from highly correlated ab initio calculations and characterized by a large anisotropy due to the length of the molecule. We performed dynamical calculations for transitions among the first fine structure levels (up to J = 30.5) of both spin-orbit manifolds of C6H using the close-coupling method, and rate coefficients are determined for temperatures ranging from 5 to 100 K. The largest rate coefficients for even ΔJ transitions conserve parity, while parity-breaking rate coefficients are favoured for odd ΔJ. Spin-orbit changing rate coefficients are several orders of magnitude lower than transitions within a single manifold. State-to-state hyperfine-resolved cross-sections for the first levels (up to J = 13.5) in the Ω = 3/2 spin-orbit manifold are deduced using recoupling techniques. Rate coefficients are obtained and the propensity rule ΔJ = ΔF is seen. These new data will help determine the abundance of C6H in astrophysical environments such as cold dense molecular clouds, star-forming regions and circumstellar envelopes, and will help in the interpretation of the puzzling C6H-/C6H abundance ratios deduced from observations.

The pure rotational spectrum of TiF (X 4Φr): 3d transition metal fluorides revisited

NASA Astrophysics Data System (ADS)

Sheridan, P. M.; McLamarrah, S. K.; Ziurys, L. M.

2003-11-01

The pure rotational spectrum of TiF in its X 4Φr (v=0) ground state has been measured using millimeter/sub-millimeter wave direct absorption techniques in the range 140-530 GHz. In ten out of the twelve rotational transitions recorded, all four spin-orbit components were observed, confirming the 4Φr ground state assignment. Additional small splittings were resolved in several of the spin components in lower J transitions, which appear to arise from magnetic hyperfine interactions of the 19F nucleus. In contrast, no evidence for Λ-doubling was seen in the data. The rotational transitions of TiF were analyzed using a case (a) Hamiltonian, resulting in the determination of rotational and fine structure constants, as well as hyperfine parameters for the fluorine nucleus. The data were readily fit in a case (a) basis, indicating strong first order spin-orbit coupling and minimal second-order effects, as also evidenced by the small value of λ, the spin-spin parameter. Moreover, only one higher order term, η, the spin-orbit/spin-spin interaction term, was needed in the analysis, again suggesting limited perturbations in the ground state. The relative values of the a, b, and c hyperfine constants indicate that the three unpaired electrons in this radical lie in orbitals primarily located on the titanium atom and support the molecular orbital picture of TiF with a σ1δ1π1 single electron configuration. The bond length of TiF (1.8342 Å) is significantly longer than that of TiO, suggesting that there are differences in the bonding between 3d transition metal fluorides and oxides.

Microbial megacities fueled by methane oxidation in a mineral spring cave

PubMed Central

Karwautz, Clemens; Kus, Günter; Stöckl, Michael; Neu, Thomas R; Lueders, Tillmann

2018-01-01

Massive biofilms have been discovered in the cave of an iodine-rich former medicinal spring in southern Germany. The biofilms completely cover the walls and ceilings of the cave, giving rise to speculations about their metabolism. Here we report on first insights into the structure and function of the biofilm microbiota, combining geochemical, imaging and molecular analytics. Stable isotope analysis indicated that thermogenic methane emerging into the cave served as an important driver of biofilm formation. The undisturbed cavern atmosphere contained up to 3000 p.p.m. methane and was microoxic. A high abundance and diversity of aerobic methanotrophs primarily within the Methylococcales (Gammaproteobacteria) and methylotrophic Methylophilaceae (Betaproteobacteria) were found in the biofilms, along with a surprising diversity of associated heterotrophic bacteria. The highest methane oxidation potentials were measured for submerged biofilms on the cavern wall. Highly organized globular structures of the biofilm matrix were revealed by fluorescent lectin staining. We propose that the extracellular matrix served not only as an electron sink for nutrient-limited biofilm methylotrophs but potentially also as a diffusive barrier against volatilized iodine species. Possible links between carbon and iodine cycling in this peculiar habitat are discussed. PMID:28949325

Silver oxide nanocrystals anchored on titanate nanotubes and nanofibers: promising candidates for entrapment of radioactive iodine anions.

PubMed

Yang, Dongjiang; Liu, Hongwei; Liu, Long; Sarina, Sarina; Zheng, Zhanfeng; Zhu, Huaiyong

2013-11-21

Iodine radioisotopes are released into the environment by the nuclear industry and medical research institutions using radioactive materials. The (129)I(-) anion is one of the more mobile radioactive species due to a long half-life, and it is a great challenge to design long-term management solutions for such radioactive waste. In this study, a new adsorbent structure with the potential to efficiently remove radioactive iodine anions (I(-)) from water is devised: silver oxide (Ag2O) nanocrystals firmly anchored on the surface of titanate nanotubes and nanofibers via coherent interfaces between Ag2O and titanate phases. I(-) anions in fluids can easily access the Ag2O nanocrystals and be efficiently trapped by forming AgI precipitate that firmly attaches to the adsorbent. Due to their one-dimensional morphology, the new adsorbents can be readily dispersed in liquids and easily separated after purification; and the adsorption beds loaded with the adsorbents can permit high flux. This significantly enhances the adsorption efficiency and reduces the separation costs. The proposed structure reveals a new direction in developing efficient adsorbents for the removal of radioactive anions from wastewater.

Formation of Ni3Fe nanoparticles as studied using Mössbauer spectroscopy

NASA Astrophysics Data System (ADS)

Parvathy, N. S.; Govindaraj, R.; Vinod, K.; Amarendra, G.

2018-05-01

Nickel and iron in the ratio of 3:1 have been taken and subjected to high energy ball milling and systematic post annealing treatments to obtain Ni3Fe. Structural and bulk magnetic properties have been deduced using XRD and magnetization studies, while the results of Mössbauer studies are used to deduce distinct 57Fe sites based on the hyperfine parameters. Formation of disordered Ni3Fe has been elucidated based on this study.

Laser-sodium interaction for the polychromatic laser guide star project

NASA Astrophysics Data System (ADS)

Bellanger, Veronique; Petit, Alain D.

2002-02-01

We developed a code aimed at determining the laser parameters leading to the maximum return flux of photons at 0.33 micrometers for a polychromatic sodium Laser Guide Star. This software relies upon a full 48-level collisionless and magnetic-field-free density-matrix description of the hyperfine structure of Na and includes Doppler broadening and Zeeman degeneracy. Experimental validation of BEACON was conducted on the SILVA facilities and will also be discussed in this paper.

Revealing the Cu(2+) ions localization at low symmetry Bi sites in photorefractive Bi12GeO20 crystals doped with Cu and V by high frequency EPR.

PubMed

Nistor, Sergiu V; Stefan, Mariana; Goovaerts, Etienne; Ramaz, François; Briat, Bernard

2015-10-01

The sites of incorporation of Cu(2+) impurity ions in Bi12GeO20 single crystals co-doped with copper and vanadium have been investigated by electron paramagnetic resonance (EPR). While the X-band EPR spectra consist of a simple broad (ΔB ∼50 mT) line with anisotropic lineshape, the W-band EPR spectra exhibit well resolved, strongly anisotropic lines, due to transitions within the 3d(9)-(2)D ground manifold of the Cu(2+) ions. The most intense group of lines, attributed to the dominant Cu(2+)(I) center, displays a characteristic four components hyperfine structure for magnetic field orientations close to a 〈110〉 direction. The g and A tensor main axes are very close to one of the 12 possible sets of orthogonal 〈1-10〉, 〈00-1〉 and 〈110〉 crystal directions. Several less intense lines, with unresolved hyperfine structure and similar symmetry properties, mostly overlapped by the Cu(2+)(I) spectrum, were attributed to Cu(2+)(II) centers. The two paramagnetic centers are identified as substitutional Cu(2+) ions at Bi(3+) sites with low C1 symmetry, very likely resulting from different configurations of neighboring charge compensating defects. Copyright © 2015 Elsevier Inc. All rights reserved.

Development of alternative plasma sources for cavity ring-down measurements of mercury.

PubMed

Duan, Yixiang; Wang, Chuji; Scherrer, Susan T; Winstead, Christopher B

2005-08-01

We have been exploring innovative technologies for elemental and hyperfine structure measurements using cavity ring-down spectroscopy (CRDS) combined with various plasma sources. A laboratory CRDS system utilizing a tunable dye laser is employed in this work to demonstrate the feasibility of the technology. An in-house fabricated sampling system is used to generate aerosols from solution samples and introduce the aerosols into the plasma source. The ring-down signals are monitored using a photomultiplier tube and recorded using a digital oscilloscope interfaced to a computer. Several microwave plasma discharge devices are tested for mercury CRDS measurement. Various discharge tubes have been designed and tested to reduce background interference and increase the sample path length while still controlling turbulence generated from the plasma gas flow. Significant background reduction has been achieved with the implementation of the newly designed tube-shaped plasma devices, which has resulted in a detection limit of 0.4 ng/mL for mercury with the plasma source CRDS. The calibration curves obtained in this work readily show that linearity over 2 orders of magnitude can be obtained with plasma-CRDS for mercury detection. In this work, the hyperfine structure of mercury at the experimental plasma temperatures is clearly identified. We expect that plasma source cavity ring-down spectroscopy will provide enhanced capabilities for elemental and isotopic measurements.

ISOTROPIC INELASTIC COLLISIONS IN A MULTITERM ATOM WITH HYPERFINE STRUCTURE

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

Belluzzi, Luca; Landi Degl’Innocenti, Egidio; Bueno, Javier Trujillo

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 ismore » 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.« less

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

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

Wood, M. P.; Lawler, J. E.; Den Hartog, E. A.

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 fittingmore » 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.« less

Energy Levels, wavelengths and hyperfine structure measurements of Sc II

NASA Astrophysics Data System (ADS)

Hala, Fnu; Nave, Gillian

2018-01-01

Lines of singly ionized Scandium (Sc II) along with other Iron group elements have been observed [1] in the region surrounding the massive star Eta Carinae [2,3] called the strontium filament (SrF). The last extensive analysis of Sc II was the four-decade old work of Johansson & Litzen [4], using low-resolution grating spectroscopy. To update and extend the Sc II spectra, we have made observation of Sc/Ar, Sc/Ne and Sc/Ge/Ar hollow cathode emission spectrum on the NIST high resolution FT700 UV/Vis and 2 m UV/Vis/IR Fourier transform spectrometers (FTS). More than 850 Sc II lines have been measured in the wavelength range of 187 nm to 3.2 μm. connecting a total of 152 energy levels. The present work also focuses to resolve hyperfine structure (HFS) in Sc II lines. We aim to obtain accurate transition wavelengths, improved energy levels and HFS constants of Sc II. The latest results from work in progress will be presented.Reference[1] Hartman H, Gull T, Johansson S and Smith N 2004 Astron. Astrophys. 419 215[2] Smith N, Morse J A and Gull T R 2004 Astrophys. J. 605 405[3] Davidson K and Humphreys R M 1997 Annu. Rev. Astron. Astrophys. 35[4] Johansson S and Litzén U 1980 Phys. Scr. 22 49

The influence of coordinated defects on inhomogeneous broadening in cubic lattices

NASA Astrophysics Data System (ADS)

Matheson, P. L.; Sullivan, Francis P.; Evenson, William E.

2016-12-01

The joint probability distribution function (JPDF) of electric field gradient (EFG) tensor components in cubic materials is dominated by coordinated pairings of defects in shells near probe nuclei. The contributions from these inner shell combinations and their surrounding structures contain the essential physics that determine the PAC-relevant quantities derived from them. The JPDF can be used to predict the nature of inhomogeneous broadening (IHB) in perturbed angular correlation (PAC) experiments by modeling the G 2 spectrum and finding expectation values for V zz and η. The ease with which this can be done depends upon the representation of the JPDF. Expanding on an earlier work by Czjzek et al. (Hyperfine Interact. 14, 189-194, 1983), Evenson et al. (Hyperfine Interact. 237, 119, 2016) provide a set of coordinates constructed from the EFG tensor invariants they named W 1 and W 2. Using this parameterization, the JPDF in cubic structures was constructed using a point charge model in which a single trapped defect (TD) is the nearest neighbor to a probe nucleus. Individual defects on nearby lattice sites pair with the TD to provide a locus of points in the W 1- W 2 plane around which an amorphous-like distribution of probability density grows. Interestingly, however, marginal, separable PDFs appear adequate to model IHB relevant cases. We present cases from simulations in cubic materials illustrating the importance of these near-shell coordinations.

Iodine intake and status of UK women of childbearing age recruited at the University of Surrey in the winter

PubMed Central

Bath, Sarah C.; Sleeth, Michelle L.; McKenna, Marianne; Walter, Alan; Taylor, Andrew; Rayman, Margaret P.

2015-01-01

As intra-thyroidal iodine stores should be maximised before conception to facilitate the increased thyroid-hormone production of pregnancy, women who may become pregnant should ideally consume 150 μg iodine/day [US Recommended Dietary Allowance (RDA)]. As few UK data exist in this population group, our aim was to assess iodine intake and status in women of childbearing age in a cross-sectional study at the University of Surrey. Total iodine excretion was measured from 24-h urine samples in 57 women; iodine intake was estimated by assuming that 90% of ingested iodine was excreted. Average iodine intake was also estimated from 48-h food diaries that the women completed. The median urinary-iodine concentration (63.1 μg/L) classified the group as mildly iodine deficient by WHO criteria. By contrast, the median 24-h iodine excretion (149.8 μg/24-h), suggested a relatively low risk of iodine deficiency. Median estimated iodine intake, extrapolated from urinary excretion, was 167 μg/day, whereas it was lower, at 123 μg/day, when estimated from the 48-h food-diaries. Iodine intake from food diaries and 24-h iodine excretion were strongly correlated (r=0.75, p<0.001). Intake of milk, eggs and dairy products was positively associated with iodine status. The iodine status of this UK cohort is probably a best-case scenario as the women were mostly nutrition students and were recruited in the winter when milk-iodine content is at its highest; further study in more representative cohorts of UK women is required. Our study highlights a need for revised cut-offs for iodine deficiency that are method- and age-group specific. PMID:25274294

Iodine status in pregnancy and household salt iodine content in rural Bangladesh.

PubMed

Shamim, Abu Ahmed; Christian, Parul; Schulze, Kerry J; Ali, Hasmot; Kabir, Alamgir; Rashid, Mahbubur; Labrique, Alain; Salamatullah, Qauzi; West, Keith P

2012-04-01

Adequate maternal iodine intake is essential during pregnancy for the development of the foetus. To assess the extent of iodine insufficiency and its association with household iodized salt in rural Bangladesh, we measured urinary iodine and household salt iodine content among pregnant women in early (≤16 weeks, n = 1376) and late (≥32 weeks, n = 1114) pregnancy. Salt (∼20 g) and a spot urine sample (∼10 mL) were collected from women participating in a randomized, placebo-controlled trial of vitamin A or beta-carotene supplementation in rural northwestern Bangladesh during home visits in early and late pregnancy. Salt iodine was analyzed by iodometric titration, and urinary iodine by the Ohashi method. Almost all salt samples had some detectable iodine, but over 75% contained <15 ppm. Median (interquartile range) urinary iodine concentrations were 66 (34-133) and 55 (28-110) µg L⁻¹ in early and late pregnancy, respectively; urinary iodine <150 µg L⁻¹ was found in ∼80% of women at both times in pregnancy. Although the risk of iodine insufficiency declined with increasing iodine content of household salt (P for trend <0.05), median urinary iodine did not reach 150 µg L⁻¹ until iodine in household salt was at least 32 ppm and 51 ppm during early and late pregnancy, respectively. Despite a national policy on universal salt iodization, salt iodine content remains insufficient to maintain adequate maternal iodine status throughout pregnancy in rural northern Bangladesh. Alternative measures like direct iodine supplementation during pregnancy could be considered to assure adequate iodine status during this high-risk period of life. © 2010 Blackwell Publishing Ltd.

Urinary and Milk Iodine Status in Neonates and Their Mothers during Congenital Hypothyroidism Screening Program in Eastern Azerbaijan: A Pilot Study

PubMed Central

MOBASSERI, Majid; ROSHANRAVAN, Neda; MESRI ALAMDARI, Naimeh; OSTADRAHIMI, Alireza; ASGHARI JAFARABADI, Mohammad; ANARI, Farideh; HEDAYATI, Mehdi

2014-01-01

Abstract Background Iodine is essential element in thyroid hormones synthesis and normal growth and development of the brain. Milk and iodine concentrations can be appropriate indicator of body iodine status; in this study, we evaluated the concentrations of urine and milk iodine in newborns and their mothers. Methods In a cross-sectional study conducted in 2013, urine and milk iodine in 106 neonates and their mothers referred to healthcare center in Shabestar, Eastern Azerbaijan for congenital hypothyroidism screening program were determined. Median urinary iodine < 100 µg/L and milk iodine < 50 µg/L was considered as iodine deficiency. Results The median urine iodine concentrations (UIC) in mothers and infants were 142.31 µg/L (.0 - 1260) and 306.76 µg/L (23.56-1020) respectively. Urine iodine concentrations were < 100 µg/L in 33.9% of mothers and 14.2% of neonates. The median milk iodine concentration (MIC) was 58.23 µg/L (20.31- 425) and in 41.9% of mothers was <50 µg/L. A positive significant correlation was found between milk iodine and maternal urinary iodine concentration (r=0.533, P= 0.000). There was significant correlation between neonatal UIC and maternal UIC (r=0.462, P= 0.000), neonatal UIC and MIC (r=0.414, P= 0.000). Conclusions Urinary and milk iodine concentrations in mothers and infants were within acceptable range, which indicates adequate iodine intake. However, there were moderate and marginal iodine deficiencies in about half percentage of participants. Insufficient amount of milk iodine in about half of the mothers can result in iodine deficiency in breast-fed infants. PMID:26060700

Five-year change in morphological and functional alterations of the thyroid gland: the Study of Health in Pomerania.

PubMed

Völzke, Henry; Ittermann, Till; Albers, Martin; Friedrich, Nele; Nauck, Matthias; Below, Harald; Kramer, Axel

2012-07-01

While cross-sectional data on thyroid epidemiology are common, few longitudinal data on the incidence and progression of thyroid disorders exist. The aim of this study was to analyze the 5-year change and the incidence of morphological and functional alterations of the thyroid gland in a previously iodine-deficient area. We used 5-year follow-up data based on 2941 participants (20-79 years) of the population-based Study of Health in Pomerania. The thyroid structure and size were measured by ultrasonography. Thyroid function and serum autoantibodies to thyroperoxidase (anti-TPO-Ab) were evaluated. During follow-up, the median iodine/creatinine ratio decreased slightly from 134.2 to 130.4 μg/g. The mean thyroid volume was nonsignificantly increased by 0.73 mL [confidence interval (CI) -1.68-3.41 mL]. The incidence rate of goiter was 34.0 [CI 30.7-37.7] per 1000 person-years (py), the incident rate of nodules was 16.6 [CI 14.5-19.1] per 1000 py. Median serum thyrotropin levels increased slightly (0.10 [CI -0.10-0.34 mIU/L]). The incidence of positive anti-TPO-Ab was 3.4 [CI 2.6-4.7] per 1000 py. For all thyroid parameters, the regression rates were higher than the incidence rates. After iodine fortification became effective in this previously iodine-deficient region, there is a negative net balance between occurring and reverting goiter and nodules. Along with balanced incidences of hyper- and hypothyroid dysfunction and the low incidence of autoimmune-related findings, these findings indicate that the current iodine status is sufficient to prevent iodine deficiency-related disorders in the adult population of the study region.

Laccase Catalyzed Synthesis of Iodinated Phenolic Compounds with Antifungal Activity

PubMed Central

Ihssen, Julian; Schubert, Mark; Thöny-Meyer, Linda; Richter, Michael

2014-01-01

Iodine is a well known antimicrobial compound. Laccase, an oxidoreductase which couples the one electron oxidation of diverse phenolic and non-phenolic substrates to the reduction of oxygen to water, is capable of oxidizing unreactive iodide to reactive iodine. We have shown previously that laccase-iodide treatment of spruce wood results in a wash-out resistant antimicrobial surface. In this study, we investigated whether phenolic compounds such as vanillin, which resembles sub-structures of softwood lignin, can be directly iodinated by reacting with laccase and iodide, resulting in compounds with antifungal activity. HPLC-MS analysis showed that vanillin was converted to iodovanillin by laccase catalysis at an excess of potassium iodide. No conversion of vanillin occurred in the absence of enzyme. The addition of redox mediators in catalytic concentrations increased the rate of iodide oxidation ten-fold and the yield of iodovanillin by 50%. Iodinated phenolic products were also detected when o-vanillin, ethyl vanillin, acetovanillone and methyl vanillate were incubated with laccase and iodide. At an increased educt concentration of 0.1 M an almost one to one molar ratio of iodide to vanillin could be used without compromising conversion rate, and the insoluble iodovanillin product could be recovered by simple centrifugation. The novel enzymatic synthesis procedure fulfills key criteria of green chemistry. Biocatalytically produced iodovanillin and iodo-ethyl vanillin had significant growth inhibitory effects on several wood degrading fungal species. For Trametes versicolor, a species causing white rot of wood, almost complete growth inhibition and a partial biocidal effect was observed on agar plates. Enzymatic tests indicated that the iodinated compounds acted as enzyme responsive, antimicrobial materials. PMID:24594755

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

NASA Astrophysics Data System (ADS)

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

2015-12-01

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

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

PubMed

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

2015-12-28

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

Global iodine nutrition: Where do we stand in 2013?

PubMed

Pearce, Elizabeth N; Andersson, Maria; Zimmermann, Michael B

2013-05-01

Dietary iodine intake is required for the production of thyroid hormone. Consequences of iodine deficiency include goiter, intellectual impairments, growth retardation, neonatal hypothyroidism, and increased pregnancy loss and infant mortality. In 1990, the United Nations World Summit for Children established the goal of eliminating iodine deficiency worldwide. Considerable progress has since been achieved, largely through programs of universal salt iodization. Approximately 70% of all households worldwide currently have access to adequately iodized salt. In 2013, as defined by a national or subnational median urinary iodine concentration of 100-299 μg/L in school-aged children, 111 countries have sufficient iodine intake. Thirty countries remain iodine-deficient; 9 are moderately deficient, 21 are mildly deficient, and none are currently considered severely iodine-deficient. Ten countries have excessive iodine intake. In North America, both the United States and Canada are generally iodine-sufficient, although recent data suggest pregnant U.S. women are mildly iodine-deficient. Emerging issues include discrepancies between urinary iodine status in pregnant women compared to school-aged children in some populations, the problem of re-emerging iodine deficiency in parts of the developed world, the importance of food industry use of iodized salt, regions of iodine excess, and the potential effects of initiatives to lower population sodium consumption on iodine intake. Although substantial progress has been made over the last several decades, iodine deficiency remains a significant health problem worldwide and affects both industrialized and developing nations. The ongoing monitoring of population iodine status remains crucially important, and particular attention may need to be paid to monitoring the status of vulnerable populations, such as pregnant women and infants. There is also need for ongoing monitoring of iodized salt and other dietary iodine sources in order to prevent excess as well as insufficient iodine nutrition. Finally, it will be essential to coordinate interventions designed to reduce population sodium intake with salt iodization programs in order to maintain adequate levels of iodine nutrition as salt intake declines.

Transcatheter intra-arterial infusion of doxorubicin loaded porous magnetic nano-clusters with iodinated oil for the treatment of liver cancer.

PubMed

Jeon, Min Jeong; Gordon, Andrew C; Larson, Andrew C; Chung, Jin Wook; Kim, Young Il; Kim, Dong-Hyun

2016-05-01

A promising strategy for liver cancer treatment is to deliver chemotherapeutic agents with multifunctional carriers into the tumor tissue via intra-arterial (IA) transcatheter infusion. These carriers should release drugs within the target tissue for prolonged periods and permit intra-procedural multi-modal imaging of selective tumor delivery. This targeted transcatheter delivery approach is enabled via the arterial blood supply to liver tumors and utilized in current clinical practice which is called chemoembolization or radioembolization. During our study, we developed Doxorubicin (Dox) loaded porous magnetic nano-clusters (Dox-pMNCs). The porous structure and carboxylic groups on the MNCs achieved high-drug loading efficiency and sustained drug release, along with magnetic properties resulting in high MRI T2-weighted image contrast. Dox-pMNC within iodinated oil, Dox-pMNCs, and Dox within iodinated oil were infused via hepatic arteries to target liver tumors in a rabbit model. MRI and histological evaluations revealed that the long-term drug release and retention of Dox-pMNCs within iodinated oil induced significantly enhanced liver cancer cell death. Copyright © 2016 Elsevier Ltd. All rights reserved.

Influence of iodinated contrast media on the activities of histamine inactivating enzymes diamine oxidase and histamine N-methyltransferase in vitro.

PubMed

Kuefner, M A; Feurle, J; Petersen, J; Uder, M; Schwelberger, H G

2014-01-01

Iodinated contrast media can cause pseudoallergic reactions associated with histamine release in significant numbers of patients. To clarify whether these adverse reactions may be aggravated by a compromised histamine catabolism we asked if radiographic contrast agents in vitro inhibit the histamine inactivating enzymes diamine oxidase (DAO) and histamine N-methyltransferase (HMT). Nine iodinated contrast agents were tested in vitro. Following pre-incubation of purified porcine kidney DAO and recombinant human HMT with 0.1-10mM of the respective contrast medium (H2O and specific inhibitors of DAO and HMT as controls) enzyme activities were determined by using radiometric micro assays. None of the contrast media irrespective of their structure showed significant inhibition of the activities of DAO and HMT. Pre-incubation of the enzymes with specific inhibitors led to complete inhibition of the respective enzymatic activity. The iodinated contrast media tested in vitro did not exhibit inhibition of histamine converting enzymes at physiologically relevant concentrations. However due to the in vitro character of this study these results do not directly reflect the in vivo situation. Copyright © 2012 SEICAP. Published by Elsevier Espana. All rights reserved.

Fast low frequency (down to 10 cm(-1)) multichannel Raman spectroscopy using an iodine vapor filter.

PubMed

Okajima, Hajime; Hamaguchi, Hiro-o

2009-08-01

We have constructed a multi-channel Raman spectrometer that is capable of recording the low frequency region down to 5 cm(-1) with a measurement time of a few tenths of a second. An iodine vapor filter, which uses a narrow (approximately 0.03 cm(-1)) absorption line of iodine for Rayleigh scattering elimination, is combined with a multi-channel Raman spectrometer composed of a single polychromator and a charge-coupled device (CCD) camera. Thanks to the high Rayleigh scattering elimination efficiency of the filter, which is over 10(6), Raman spectra of microcrystalline L-cystine from -300 cm(-1) to 1000 cm(-1) are simultaneously measurable with a small gap of 10 cm(-1) (-5 cm(-1) to 5 cm(-1)). Although raw spectra contain many sharp spikes due to the fine structures of iodine absorption, they can be correctly compensated with the use of a transmittance spectrum measured under the same experimental conditions. Many Raman bands including the 9.8 cm(-1) band are measured with a high signal-to-noise ratio in both the Stokes and anti-Stokes sides with a measurement time as short as 0.2 s.

[Clinical application of iodine 123 with special consideration of radionuclide purity, measuring accuracy and radiation dose(author's dose)].

PubMed

Hermann, H J; Ammon, J; Winkel, K z; Haubold, U

1975-05-01

Iodine 123 is a nearly "ideal" radionuclide for thyroid imaging. The production of Iodine 123 requires cyclotrons or accelerators. The production of multicurie amounts of Iodine 123 has been suggested through the use of high-energy accelerators (less than 60 MeV). Most of the methods for the production of Iodine 123 using a compact cyclotron result in contamination with f.e. Iodine 124 which reduces the spatial resolution af imagining procedures and increases the radiation dose to the patient. The radiation dose has been calculated for three methods of production. The various contamination with Iodine 124, Iodine 125, and Iodine 126 result in comparable radiation dose of Iodine 131, provided that the time between production and application is more than four half-live-times of Iodine 123.

Implication for using heme methyl hyperfine shifts as indicators of heme seating as related to stereoselectivity in the catabolism of heme by heme oxygenase: in-plane heme versus axial his rotation.

PubMed

Ogura, Hiroshi; Evans, John P; de Montellano, Paul R Ortiz; La Mar, Gerd N

2008-01-08

The triple mutant of the solubilized, 265-residue construct of human heme oxygenase, K18E/E29K/R183E-hHO, has been shown to redirect the exclusive alpha-regioselectivity of wild-type hHO to primarily beta,delta-selectivity in the cleavage of heme (Wang, J., Evans, J. P., Ogura, H., La Mar, G. N., and Ortiz de Montellano, P. R. (2006) Biochemistry 45, 61-73). The 1H NMR hyperfine shift pattern for the substrate and axial His CbetaH's and the substrate-protein contacts of the cyanide-inhibited protohemin and 2,4-dimethyldeuterohemin complexes of the triple mutant have been analyzed in detail and compared to data for the WT complex. It is shown that protein contacts for the major solution isomers for both substrates in the mutant dictate approximately 90 degrees in-plane clockwise rotation relative to that in the WT. The conventional interpretation of the pattern of substrate methyl hyperfine shifts, however, indicates substrate rotations of only approximately 50 degrees . This paradox is resolved by demonstrating that the axial His25 imidazole ring also rotates counterclockwise with respect to the protein matrix in the mutant relative to that in the WT. The axial His25 CbetaH hyperfine shifts are shown to serve as independent probes of the imidazole plane orientation relative to the protein matrix. The analysis indicates that the pattern of heme methyl hyperfine shifts cannot be used alone to determine the in-plane orientation of the substrate as it relates to the stereospecificity of heme cleavage, without explicit consideration of the orientation of the axial His imidazole plane relative to the protein matrix.

Iodine chemistry in the water column of the Chesapeake Bay: Evidence for organic iodine forms

NASA Astrophysics Data System (ADS)

Luther, George W.; Ferdelman, Timothy; Culberson, Charles H.; Kostka, Joel; Wu, Jingfeng

1991-03-01

During the summer of 1987, we collected and analysed Chesapeake Bay water samples for the inorganic iodine species: iodide (by cathodic-stripping squarewave voltammetry) and iodate (by differential pulse polarography); and total iodine (by hypochlorite oxidation of the seawater sample to iodate). The difference between the sum of the inorganic iodine species and the total iodine was significant for about one-third of the samples collected from the Bay. Thus, in these samples, a third (or more) 'new' form(s) of iodine was present. These samples were primarily from oxygen-saturated surface waters of high biological activity (primary productivity and bacterial processes). This 'new' form can make up as much as 70% of the total iodine. Waters containing low oxygen concentrations showed less of this 'new' form of iodine whereas anoxic and sulphidic bottom waters contained only iodide. This 'new' form of iodine is organic in nature and probably non-volatile. It may reside in the peptide and humic fractions. Only reduced iodine (iodide and organic iodine) was detected in waters from the northern section of the Bay, whereas only iodide and iodate were detected in the southern section of the Bay. In only two samples were iodide, iodate and the 'new' form of iodine found to coexist. Iodide and organic iodine are probably cycled in the surface waters of the northern section of the Bay via a combination of biogeochemical and photochemical processes which produce the reactive intermediates, molecular iodine and hypoiodous acid. These react quickly with reduced inorganic and organic compounds to maintain the reduced forms of iodine in the water column. Only total iodine is conservative throughout the estuary. The inorganic iodine forms can be used as geochemical tracers.

Ab initio studies of ultrafast x-ray scattering of the photodissociation of iodine

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

Debnarova, Andrea; Techert, Simone; Schmatz, Stefan

2010-09-28

We computationally examine various aspects of the reaction dynamics of the photodissociation and recombination of molecular iodine. We use our recently proposed formalism to calculate time-dependent x-ray scattering signal changes from first principles. Different aspects of the dynamics of this prototypical reaction are studied, such as coherent and noncoherent processes, features of structural relaxation that are periodic in time versus nonperiodic dissociative processes, as well as small electron density changes caused by electronic excitation, all with respect to x-ray scattering. We can demonstrate that wide-angle x-ray scattering offers a possibility to study the changes in electron densities in nonperiodic systems,more » which render it a suitable technique for the investigation of chemical reactions from a structural dynamics point of view.« less

Determination of iodide, iodate and organo-iodine in waters with a new total organic iodine measurement approach.

PubMed

Gong, Tingting; Zhang, Xiangru

2013-11-01

The dissolved iodine species that dominate aquatic systems are iodide, iodate and organo-iodine. These species may undergo transformation to one another and thus affect the formation of iodinated disinfection byproducts during disinfection of drinking waters or wastewater effluents. In this study, a fast, sensitive and accurate method for determining these iodine species in waters was developed by derivatizing iodide and iodate to organic iodine and measuring organic iodine with a total organic iodine (TOI) measurement approach. Within this method, organo-iodine was determined directly by TOI measurement; iodide was oxidized by monochloramine to hypoiodous acid and then hypoiodous acid reacted with phenol to form organic iodine, which was determined by TOI measurement; iodate was reduced by ascorbic acid to iodide and then determined as iodide. The quantitation limit of organo-iodine or sum of organo-iodine and iodide or sum of organo-iodine, iodide and iodate was 5 μg/L as I for a 40 mL water sample (or 2.5 μg/L as I for an 80 mL water sample, or 1.25 μg/L as I for a 160 mL water sample). This method was successfully applied to the determination of iodide, iodate and organo-iodine in a variety of water samples, including tap water, seawater, urine and wastewater. The recoveries of iodide, iodate and organo-iodine were 91-109%, 90-108% and 91-108%, respectively. The concentrations and distributions of iodine species in different water samples were obtained and compared. Copyright © 2013 Elsevier Ltd. All rights reserved.

Variable iodine intake persists in the context of universal salt iodization in China.

PubMed

Wu, Yongning; Li, Xiaowei; Chang, Suying; Liu, Liping; Zou, Shurong; Hipgrave, David Barry

2012-09-01

Iodine deficiency disorders were prevalent in China until the introduction of universal salt iodization in 1995. Concerns have recently arisen about possible excess iodine intake in this context. To document iodine intake and the contribution from iodized salt in China, we surveyed dietary iodine intake during China's nationally representative 2007 total diet study (TDS) and during an additional TDS in 4 coastal provinces and Beijing in 2009. Iodine intake was broken down by age and sex in 2009. Mean daily iodine and salt intake and the contribution from different food and beverage groups (and in 2009, individual items) was measured. The iodine in food cooked with iodized and noniodized salt was also assessed. The mean calculated iodine intake of a standard male in China was 425 μg/d in 2007 and 325 μg/d in coastal areas in 2009, well below the upper limit (UL) in all provinces. In 2009, iodine intake was above the UL in only 1-7% of age-sex groups, except among children (18-19%). A concerning number of individuals consumed less than the WHO-recommended daily allowance, including 31.5% of adult women. Salt contributed 63.5% of food iodine, and 24.6% of salt iodine was lost in cooking. Overall salt consumption declined between the surveys. Salt iodization assures iodine nutrition in China where environmental iodine is widely lacking. The risk of iodine excess is low, but planned decreases in salt iodization levels may increase the existing risk of inadequate intake. Regular monitoring of urinary iodine and more research on the impact of excess iodine intake is recommended.

[Urinary iodine levels and its influencing factors among residents over age of 15 years in Shenzhen City].

PubMed

Luo, Yiqi; Xu, Jian; He, Shan; Wang, Jun; Fang, Xiaoheng

2014-11-01

To understand the status of iodine nutrition and the affective factors of urinary iodine concentration among residents over age of 15 years in Shenzhen City. Totally 8152 residents from 73 communities were selected with stratified cluster random sampling. The morning urinary iodine was determined and the dietary assessment of iodine using a food frequency questionnaire were carried out. The range of urinary iodine was 9. 65 - 4039.09 μg/L and the median of urinary iodine was 194.59 μg/L among the residents. The percentages of the residents with urinary iodine < 50,50 - 100,100 - 199, 200 - 300, and ≥ 300 μg/L were 2.49%, 12.12%, 40.16%, 26.94% and 20.78%, respectively. There was significant difference in the medians of iodine between different gender (P = 0.0001), the medians of urinary iodine of men (201.32 μg/L) was slightly higher. There was no significant difference in urinary iodine levels (186.59 - 197.44 μg/L) among all age groups, the medians of urinary iodine of all age groups were within the recommended adequate intake. Along with the increase in age, the medians of urinary iodine of all age groups was gradually decreased. Sex, alcohol consumption and daily dietary iodine intake was significant in the final regression model. The iodine nutrition of residents in Shenzhen City was in good condition, populations with low or high iodine still exist. The monitoring is needed and the influencing factors of the urine iodine levels need much exploration.

[Field study on the change of urinary iodine levels among family members with iodine content of 5 - 150 microg/L in drinking water before and after non-iodized salt intervention].

PubMed

Li, Su-mei; Zhang, Gen-hong; Sun, Fan; Wang, Pei-hua; Zhang, Zhi-zhong; Li, Xiu-wei; Li, Shu-hua

2008-08-01

To compare the changes of urinary iodine levels among the family members with iodine content of 5 - 150 microg/L in drinking water, before and after non-iodized salt intervention through a field trail study. Family members who routinely drank water with iodine content 5 - 150 microg/L were chosen to substitute non-iodized salt for their current iodized salt for 2 months, and urine samples of the family members were collected for determination of iodine change before and after intervention was carried out. Median urinary iodine of school children, women with productive age and male adults exceeding 370 microg/L before intervention and the frequency distribution of urinary iodine were all above 70%. Our results revealed that iodine excess exited in three groups of family members. After intervention, all median urinary iodine level seemed to have decreased significantly, and groups with drinking water iodine 5.0 - 99.9 microg/L reduced to adequate or close to adequate while the group that drinking water iodine was 100 - 150 microg/L reached the cut-off point of excessive iodine level (300 microg/L). Results from your study posed the idea that the iodine adequate areas should be defined as the areas with iodine content of 5.0 - 100 microg/L in drinking water, and edible salt not be iodized in these areas. Areas with iodine content of 100 - 150 microg/L in drinking water should be classified as iodine excessive.

Thyrotoxicosis induced by iodine contamination of food--a common unrecognised condition?

PubMed Central

Stewart, J C; Vidor, G I

1976-01-01

The incidence of thyrotoxicosis in northern Tasmania rose significantly in 1964, two years before an epidemic of iodine-induced thyrotoxicosis was precipitated by the addition of iodate to bread to prevent goitre. Each time older patients accounted for most of the increase. The 1964 increase was probably iodine-induced as the use of iodophor disinfectants on dairy farms, which causes iodine residues in milk, began in 1963 and a fall in the prevalence of goitre in young children suggested an increase in dietary iodine at about that time. A further small increase in thyrotoxicosis in 1971 may also have been iodine-induced as it followed an extension of the use of iodophors. Dietary iodine is rising substantially in many places because of high iodine levels in milk and the use of iodine compounds in automated bread making, and this may be causing unsuspected iodine-induced thyrotoxicosis. Dietary iodine should be monitored regularly and clinicans alerted to any rise. Contamination of common foods with iodine should be more strictly controlled. PMID:946162

A Review: Radiographic Iodinated Contrast Media-Induced Thyroid Dysfunction

PubMed Central

Leung, Angela M.; Braverman, Lewis E.; Brent, Gregory A.; Pearce, Elizabeth N.

2015-01-01

Context: Thyroid hormone production is dependent on adequate iodine intake. Excess iodine is generally well-tolerated, but thyroid dysfunction can occur in susceptible individuals after excess iodine exposure. Radiological iodinated contrast media represent an increasingly common source of excess iodine. Objective: This review will discuss the thyroidal response after acute exposure to excess iodine; contrast iodine-induced thyroid dysfunction; risks of iodine-induced thyroid dysfunction in vulnerable populations, such as the fetus, neonate, and patients with impaired renal function; and recommendations for the assessment and treatment of contrast iodine-induced thyroid dysfunction. Methods: Data for this review were identified by searching PubMed, Google Scholar, and references from relevant articles from 1948 to 2014. Conclusions: With the increase in the use of computed tomography scans in the United States, there is increasing risk of contrast-induced thyroid dysfunction. Patients at risk of developing iodine-induced thyroid dysfunction should be closely monitored after receiving iodinated contrast media and should be treated as needed. PMID:25375985

Hyperfine excitation of C2H in collisions with ortho- and para-H2

NASA Astrophysics Data System (ADS)

Dagdigian, Paul J.

2018-06-01

Accurate estimation of the abundance of the ethynyl (C2H) radical requires accurate radiative and collisional rate coefficients. Hyperfine-resolved rate coefficients for (de-)excitation of C2H in collisions with ortho- and para-H2 are presented in this work. These rate coefficients were computed in time-independent close-coupling quantum scattering calculations that employed a potential energy surface recently computed at the coupled-clusters level of theory that describes the interaction of C2H with H2. Rate coefficients for temperatures from 10 to 300 K were computed for all transitions among the first 40 hyperfine energy levels of C2H in collisions with ortho- and para-H2. These rate coefficients were employed in simple radiative transfer calculations to simulate the excitation of C2H in typical molecular clouds.

Hyperfine excitation of CH in collisions with atomic and molecular hydrogen

NASA Astrophysics Data System (ADS)

Dagdigian, Paul J.

2018-04-01

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

Urinary iodine concentration identifies pregnant women as iodine deficient yet school-aged children as iodine sufficient in rural Niger.

PubMed

Hess, Sonja Y; Ouédraogo, Césaire T; Young, Rebecca R; Bamba, Ibrahim F; Stinca, Sara; Zimmermann, Michael B; Wessells, K Ryan

2017-05-01

To assess iodine status among pregnant women in rural Zinder, Niger and to compare their status with the iodine status of school-aged children from the same households. Seventy-three villages in the catchment area of sixteen health centres were randomly selected to participate in the cross-sectional survey. Salt iodization is mandatory in Niger, requiring 20-60 ppm iodine at the retail level. A spot urine sample was collected from randomly selected pregnant women (n 662) and one school-aged child from the same household (n 373). Urinary iodine concentration (UIC) was assessed as an indicator of iodine status in both groups. Dried blood spots (DBS) were collected from venous blood samples of pregnant women and thyroglobulin (Tg), thyroid-stimulating hormone and total thyroxine were measured. Iodine content of household salt samples (n 108) was assessed by titration. Median iodine content of salt samples was 5·5 ppm (range 0-41 ppm), 98 % had an iodine content 40 µg/l. In this region of Niger, most salt is inadequately iodized. UIC in pregnant women indicated iodine deficiency, whereas UIC of school-aged children indicated marginally adequate iodine status. Thus, estimating population iodine status based solely on monitoring of UIC among school-aged children may underestimate the risk of iodine deficiency in pregnant women.

Iodine deficiency and thyroid disorders.

PubMed

Zimmermann, Michael B; Boelaert, Kristien

2015-04-01

Iodine deficiency early in life impairs cognition and growth, but iodine status is also a key determinant of thyroid disorders in adults. Severe iodine deficiency causes goitre and hypothyroidism because, despite an increase in thyroid activity to maximise iodine uptake and recycling in this setting, iodine concentrations are still too low to enable production of thyroid hormone. In mild-to-moderate iodine deficiency, increased thyroid activity can compensate for low iodine intake and maintain euthyroidism in most individuals, but at a price: chronic thyroid stimulation results in an increase in the prevalence of toxic nodular goitre and hyperthyroidism in populations. This high prevalence of nodular autonomy usually results in a further increase in the prevalence of hyperthyroidism if iodine intake is subsequently increased by salt iodisation. However, this increase is transient because iodine sufficiency normalises thyroid activity which, in the long term, reduces nodular autonomy. Increased iodine intake in an iodine-deficient population is associated with a small increase in the prevalence of subclinical hypothyroidism and thyroid autoimmunity; whether these increases are also transient is unclear. Variations in population iodine intake do not affect risk for Graves' disease or thyroid cancer, but correction of iodine deficiency might shift thyroid cancer subtypes toward less malignant forms. Thus, optimisation of population iodine intake is an important component of preventive health care to reduce the prevalence of thyroid disorders. Copyright © 2015 Elsevier Ltd. All rights reserved.

Iodine

MedlinePlus

... the uterus (endometritis). Washing the vagina with a solution containing iodine in the form of povidone-iodine ... infection (periodontitis). Research suggests that rinsing with a solution containing iodine in the form of povidone-iodine ...

Geographical distribution of drinking-water with high iodine level and association between high iodine level in drinking-water and goitre: a Chinese national investigation.

PubMed

Shen, Hongmei; Liu, Shoujun; Sun, Dianjun; Zhang, Shubin; Su, Xiaohui; Shen, Yanfeng; Han, Hepeng

2011-07-01

Excessive iodine intake can cause thyroid function disorders as can be caused by iodine deficiency. There are many people residing in areas with high iodine levels in drinking-water in China. The main aim of the present study was to map the geographical distribution of drinking-water with high iodine level in China and to determine the relationship between high iodine level in drinking-water and goitre prevalence. Iodine in drinking-water was measured in 1978 towns of eleven provinces in China, with a total of 28,857 water samples. We randomly selected children of 8-10 years old, examined the presence of goitre and measured their urinary iodine in 299 towns of nine provinces. Of the 1978 towns studied, 488 had iodine levels between 150 and 300 μg/l in drinking-water, and in 246 towns, the iodine level was >300 μg/l. These towns are mainly distributed along the original Yellow River flood areas, the second largest river in China. Of the 56 751 children examined, goitre prevalence was 6.3 % in the areas with drinking-water iodine levels of 150-300 μg/l and 11.0 % in the areas with drinking-water iodine >300 μg/l. Goitre prevalence increased with water and urinary iodine levels. For children with urinary iodine >1500 μg/l, goitre prevalence was 3.69 times higher than that for those with urinary iodine levels of 100-199 μg/l. The present study suggests that drinking-water with high iodine levels is distributed in eleven provinces of China. Goitre becomes more prevalent with the increase in iodine level in drinking-water. Therefore, it becomes important to prevent goitre through stopping the provision of iodised salt and providing normal drinking-water iodine through pipelines in these areas in China.

A self-sacrifice template route to iodine modified BiOIO3: band gap engineering and highly boosted visible-light active photoreactivity.

PubMed

Feng, Jingwen; Huang, Hongwei; Yu, Shixin; Dong, Fan; Zhang, Yihe

2016-03-21

The development of high-performance visible-light photocatalysts with a tunable band gap has great significance for enabling wide-band-gap (WBG) semiconductors visible-light sensitive activity and precisely tailoring their optical properties and photocatalytic performance. In this work we demonstrate the continuously adjustable band gap and visible-light photocatalysis activation of WBG BiOIO3via iodine surface modification. The iodine modified BiOIO3 was developed through a facile in situ reduction route by applying BiOIO3 as the self-sacrifice template and glucose as the reducing agent. By manipulating the glucose concentration, the band gap of the as-prepared modified BiOIO3 could be orderly narrowed by generation of the impurity or defect energy level close to the conduction band, thus endowing it with a visible light activity. The photocatalytic assessments uncovered that, in contrast to pristine BiOIO3, the modified BiOIO3 presents significantly boosted photocatalytic properties for the degradation of both liquid and gaseous contaminants, including Rhodamine B (RhB), methyl orange (MO), and ppb-level NO under visible light. Additionally, the band structure evolution as well as photocatalysis mechanism triggered by the iodine surface modification is investigated in detail. This study not only provides a novel iodine surface-modified BiOIO3 for environmental application, but also provides a facile and general way to develop highly efficient visible-light photocatalysts.

Inhibition of buckwheat starch digestion by the formation of starch/bile salt complexes: possibility of its occurrence in the intestine.

PubMed

Takahama, Umeo; Hirota, Sachiko

2011-06-08

During the digestion of starch in foods, starch is mixed with bile in the duodenum. Because fatty acids and some kinds of polyphenols could bind to starch, it was postulated that bile salts might also bind to starch. The purpose of this paper is to study the effects of bile and bile salts on starch/iodine complex formation and pancreatin-induced starch digestion. Bile suppressed starch/iodine complex formation and inhibited pancreatin-induced starch digestion slightly in control buckwheat starch, but did so significantly in buckwheat starch from which fatty acids and polyphenols had been extracted. Such significant suppression and inhibition by bile were also observed in a reagent soluble starch. The effects of cholate and taurocholate on the starch/iodine complex formation and the pancreatin-induced starch digestion were essentially the same as those of bile. Bile, cholate, and taurocholate suppressed amylose/iodine complex formation more significantly than amylopectin/iodine complex formation and inhibited pancreatin-induced amylose digestion more effectively than the digestion of amylopectin. It is concluded from the results that bile salts could bind to starch, especially amylose, the helical structures of which were not occupied by other molecules such as fatty acids and polyphenols, and that the binding resulted in the inhibition of starch digestion by pancreatin. The conclusion suggests that the function of bile salts can be discussed from the point of not only lipid digestion but also starch digestion.

Leading logarithmic corrections to the muonium hyperfine splitting and to the hydrogen Lamb shift

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

Karshenboim, S.G.

1994-12-31

Main leading corrections with recoil logarithm log(M/m) and low-energy logarithm log(Za) to the Muonium hyperfine splitting axe discussed. Logarithmic corrections have magnitudes of 0.1 {divided_by} 0.3 kHz. Non-leading higher order corrections axe expected to be not larger than 0.1 kHz. Leading logarithmic correction to the Hydrogen Lamb shift is also obtained.

Method for gettering organic, inorganic and elemental iodine in aqueous solutions

DOEpatents

Beahm, Edward C.; Shockley, William E.

1990-07-03

A process for the removal of iodine from aqueous solutions, particularly the trapping of radioactive iodine to mitigate damage resulting from accidents or spills associated with nuclear reactors, by exposing the solution to well dispersed silver carbonate which reacts with the iodine and iodides, thereby gettering iodine and iodine compounds from solution. The iodine is not only removed from solution but also from the contiguous vapor.

Method for gettering organic, inorganic and elemental iodine in aqueous solutions

DOEpatents

Beahm, Edward C.; Shockley, William E.

1990-01-01

A process for the removal of iodine from aqueous solutions, particularly the trapping of radioactive iodine to mitigate damage resulting from accidents or spills associated with nuclear reactors, by exposing the solution to well dispersed silver carbonate which reacts with the iodine and iodides, thereby gettering iodine and iodine compounds from solution. The iodine is not only removed from solution but also from the contiguous vapor.

Focus on nutrition: the role of iodine in nutrition and metabolism.

PubMed

Zicker, Steve; Schoenherr, Bill

2012-10-01

Iodine, which forms part of thyroid hormone, is essential for sustaining life in vertebrate animals. An absolute iodine requirement is difficult to determine because of adaptive responses to varying iodine intake. Excess or deficient iodine intake may result in altered thyroid metabolism. The magnitude and direction of the response to changes in dietary intake may also depend on previous iodine intake. Therefore, an understanding of the distribution, absorption, and metabolic fate of iodine is integral to the investigation of the role of iodine in disease states.

Knowledge about Iodine in Pregnant and Lactating Women in the Oslo Area, Norway.

PubMed

Garnweidner-Holme, Lisa; Aakre, Inger; Lilleengen, Anne Marie; Brantsæter, Anne Lise; Henjum, Sigrun

2017-05-13

Lack of knowledge about iodine may be a risk factor for iodine deficiency in pregnant and lactating women. The aim of this study was to assess knowledge about iodine and predictors of iodine knowledge scores among pregnant and lactating women. The study also examined whether iodine knowledge scores were associated with iodine status. A cross-sectional study was performed on 804 pregnant women and 175 lactating women from 18 to 44 years of age in 2016 in the Oslo area, Norway. Knowledge about iodine was collected through a self-administered, paper-based questionnaire. Iodine concentrations in urine and breast milk were measured using an inductively coupled plasma mass spectrometer (ICPMS). 74% of the pregnant women and 55% of the lactating women achieved none to low iodine knowledge scores. Higher educated pregnant women and those who had received information about iodine had significantly higher knowledge scores. In lactating women, increased age was associated with higher knowledge scores. Knowledge scores were not associated with participants' iodine status. This study revealed a lack of knowledge about the importance of iodine in pregnant and lactating women, as well as about the most important dietary sources. Public education initiatives are required to increase the awareness about iodine in these population groups.

Iodine concentration of milk-alternative drinks available in the UK in comparison to cows’ milk

PubMed Central

Bath, Sarah C.; Hill, Sarah; Infante, Heidi Goenaga; Elghul, Sarah; Nezianya, Carolina J.; Rayman, Margaret P.

2017-01-01

Iodine deficiency is present in certain groups of the UK population, notably in pregnant women; this is of concern as iodine is required for fetal brain development. UK milk is rich in iodine and is the principal dietary iodine source. UK sales of milk-alternative drinks are increasing but data are lacking on their iodine content. As consumers may replace iodine-rich milk with milk-alternative drinks, we aimed to measure the iodine concentration of those available in the UK. Using ICP-MS, we determined the iodine concentration of seven types of milk-alternative drink (soya, almond, coconut, oat, rice, hazelnut, and hemp) by analysing 47 products purchased in November/December 2015. For comparison, winter samples of conventional (n=5) and organic (n=5) cows’ milk were included. The median iodine concentration of all of the unfortified milk-alternative drinks (n=44) was low, at 7.3 μg/kg, just 1.7% of our value for winter conventional cows’ milk (median 438 μg/kg). One brand (not the market leader), fortified its soya, oat, and rice drinks with iodine and those drinks had a higher iodine concentration than unfortified drinks, at 280, 287, 266 μg/kg respectively. The iodine concentration of organic milk (median 324 μg/kg) was lower than that of conventional milk. Although many milk-alternative drinks are fortified with calcium, at the time of this study, just three of 47 drinks were fortified with iodine. Individuals who consume milk-alternative drinks that are not fortified with iodine in place of cows’ milk may be at risk of iodine deficiency unless they consume alternative dietary iodine sources. PMID:28946925

Iodine concentration of milk-alternative drinks available in the UK in comparison with cows' milk.

PubMed

Bath, Sarah C; Hill, Sarah; Infante, Heidi Goenaga; Elghul, Sarah; Nezianya, Carolina J; Rayman, Margaret P

2017-10-01

Iodine deficiency is present in certain groups of the UK population, notably in pregnant women; this is of concern as iodine is required for fetal brain development. UK milk is rich in iodine and is the principal dietary iodine source. UK sales of milk-alternative drinks are increasing but data are lacking on their iodine content. As consumers may replace iodine-rich milk with milk-alternative drinks, we aimed to measure the iodine concentration of those available in the UK. Using inductively coupled plasma-MS, we determined the iodine concentration of seven types of milk-alternative drink (soya, almond, coconut, oat, rice, hazelnut and hemp) by analysing forty-seven products purchased in November/December 2015. For comparison, winter samples of conventional (n 5) and organic (n 5) cows' milk were included. The median iodine concentration of all of the unfortified milk-alternative drinks (n 44) was low, at 7·3 μg/kg, just 1·7 % of our value for winter conventional cows' milk (median 438 μg/kg). One brand (not the market leader), fortified its soya, oat and rice drinks with iodine and those drinks had a higher iodine concentration than unfortified drinks, at 280, 287 and 266 μg/kg, respectively. The iodine concentration of organic milk (median 324 μg/kg) was lower than that of conventional milk. Although many milk-alternative drinks are fortified with Ca, at the time of this study, just three of forty-seven drinks were fortified with iodine. Individuals who consume milk-alternative drinks that are not fortified with iodine in place of cows' milk may be at risk of iodine deficiency unless they consume alternative dietary iodine sources.

The Standard, Intervention Measures and Health Risk for High Water Iodine Areas

PubMed Central

Liu, Peng; Liu, Lixiang; Shen, Hongmei; Jia, Qingzhen; Wang, Jinbiao; Zheng, Heming; Ma, Jing; Zhou, Dan; Liu, Shoujun; Su, Xiaohui

2014-01-01

Our study aims to clarify the population nutrient status in locations with different levels of iodine in the water in China; to choose effective measurements of water improvement(finding other drinking water source of iodine not excess) or non-iodised salt supply or combinations thereof; to classify the areas of elevated water iodine levels and the areas with endemic goiter; and to evaluate the risk factors of water iodine excess on pregnant women, lactating women and the overall population of women. From Henan, Hebei, Shandong and Shanxi province of China, for each of 50∼99 µg/L, 100∼149 µg/L, 150∼299 µg/L, and ≥300 µg/L water iodine level, three villages were selected respectively. Students of 6–12 years old and pregnant were sampled from villages of each water-iodine level of each province, excluded iodized salt consumer. Then the children's goiter volume, the children and pregnant's urinary iodine and water iodine were tested. In addition, blood samples were collected from pregnant women, lactating women and other women of reproductive age for each water iodine level in the Shanxi Province for thyroid function tests. These indicators should be matched for each person. When the water iodine exceeds 100 µg/L; the iodine nutrient of children are iodine excessive, and are adequate or more than adequate for the pregnant women. It is reasonable to define elevated water iodine areas as locations where the water iodine levels exceed 100 µg/L. The supply of non-iodised salt alone cannot ensure adequate iodine nutrition of the residents, and water improvement must be adopted, as well. Iodine excess increases the risk of certain thyroid diseases in women from one- to eightfold. PMID:24586909

The standard, intervention measures and health risk for high water iodine areas.

PubMed

Liu, Peng; Liu, Lixiang; Shen, Hongmei; Jia, Qingzhen; Wang, Jinbiao; Zheng, Heming; Ma, Jing; Zhou, Dan; Liu, Shoujun; Su, Xiaohui

2014-01-01

Our study aims to clarify the population nutrient status in locations with different levels of iodine in the water in China; to choose effective measurements of water improvement(finding other drinking water source of iodine not excess) or non-iodised salt supply or combinations thereof; to classify the areas of elevated water iodine levels and the areas with endemic goiter; and to evaluate the risk factors of water iodine excess on pregnant women, lactating women and the overall population of women. From Henan, Hebei, Shandong and Shanxi province of China, for each of 50 ∼ 99 µg/L, 100 ∼ 149 µg/L, 150 ∼ 299 µg/L, and ≥ 300 µg/L water iodine level, three villages were selected respectively. Students of 6-12 years old and pregnant were sampled from villages of each water-iodine level of each province, excluded iodized salt consumer. Then the children's goiter volume, the children and pregnant's urinary iodine and water iodine were tested. In addition, blood samples were collected from pregnant women, lactating women and other women of reproductive age for each water iodine level in the Shanxi Province for thyroid function tests. These indicators should be matched for each person. When the water iodine exceeds 100 µg/L; the iodine nutrient of children are iodine excessive, and are adequate or more than adequate for the pregnant women. It is reasonable to define elevated water iodine areas as locations where the water iodine levels exceed 100 µg/L. The supply of non-iodised salt alone cannot ensure adequate iodine nutrition of the residents, and water improvement must be adopted, as well. Iodine excess increases the risk of certain thyroid diseases in women from one- to eightfold.

The Iodine Content in Urine, Faeces and Selected Organs of Rats Fed Lettuce Biofortified with Iodine Through Foliar Application.

PubMed

Rakoczy, Roksana; Kopeć, Aneta; Piątkowska, Ewa; Smoleń, Sylwester; Skoczylas, Łukasz; Leszczyńska, Teresa; Sady, Włodzimierz

2016-12-01

Iodine is an essential trace element for humans. Foliar application of micronutrients is successfully used in order to increase the concentration of essential elements in vegetables. The aim of this study was to evaluate the iodine absorption in the rat organism fed foliar biofortified lettuce. The presented study was consisted of the vegetative and animal experiment. In the vegetative experiment with lettuce, two combinations of foliar application were used: (1) control-without iodine application and (2) iodine application in the potassium iodide (KI) form. In the animal experiment, Wistar rats were divided to four groups, which received one of four diets: (1) C-control diet containing iodine in the KI form, (2) D-diet deficient in iodine, (3) D + BL-diet containing biofortified lettuce, and (4) D + CL-diet containing control lettuce (as the only source of iodine in diet, respectively). The diets contained 0.260, 0.060, 0.254 and 0.075 mg I/kg, respectively. In order to determine the iodine absorption in the rat organisms, the content of this trace element was measured in urine, faeces and in selected organs with the use of the ICP-OES technique. Foliar application of the KI increased the content of iodine in lettuce. The rats from the D + BL group excreted significantly less iodine in their urine and faeces and also accumulated more iodine in the organs than the rats from the C group. Iodine with biofortified lettuce was much bioavailable for rodents than iodine from control diet. Biofortified lettuce can be a source of iodine in a diet of human and can improve iodine nutrition.

The hierarchical porous structure bio-char assessments produced by co-pyrolysis of municipal sewage sludge and hazelnut shell and Cu(II) adsorption kinetics.

PubMed

Zhao, Bing; Xu, Xinyang; Zeng, Fanqiang; Li, Haibo; Chen, Xi

2018-05-04

The co-pyrolysis technology was applied to municipal sewage sludge (MSS) and hazelnut shell with alkaline activating agent K 2 CO 3 under N 2 atmosphere. The innovative bio-char produced by co-pyrolysis had significant physical and chemical characteristics. The specific surface area reached 1990.23 m 2 /g, and the iodine absorption number was 1068.22 mg/g after co-pyrolysis at 850 °C. Although hazelnut shell was a kind of solid waste, it also had abundant cellulose resource, which could contribute to porous structure of bio-char during co-pyrolysis with MSS and decrease total heavy metals contents of raw material to increase security of bio-chars. Meanwhile, the residual fractions of heavy metals in bio-char were above 92.95% after co-pyrolysis at 900 °C except Cd to prevent heavy metals digestion, and the bio-char presented significant immobilization behavior from co-pyrolysis technology. Moreover, the yield and the iodine absorption number of bio-chars under different process variables were analyzed, and it was confirmed that appropriate process variables could contribute the yield and the iodine absorption number of bio-char and prevent to etch pore structure excessively to collapse. The changes of surface functional groups and crystallographic structure before and after co-pyrolysis were analyzed by FTIR and XRD, respectively. The hierarchical porous structure of bio-char was presented by SEM and N 2 adsorption-desorption isotherm. The Cu(II) adsorption capacity of the bio-char was 42.28 mg/g after 24 h, and surface functional groups acted as active binding sites for Cu(II) adsorption. Langmuir model and pseudo-second-order model can describe process of Cu(II) adsorption well.

Membrane protein structure determination by SAD, SIR, or SIRAS phasing in serial femtosecond crystallography using an iododetergent

PubMed Central

Nakane, Takanori; Hanashima, Shinya; Suzuki, Mamoru; Saiki, Haruka; Hayashi, Taichi; Kakinouchi, Keisuke; Sugiyama, Shigeru; Kawatake, Satoshi; Matsuoka, Shigeru; Matsumori, Nobuaki; Nango, Eriko; Kobayashi, Jun; Shimamura, Tatsuro; Kimura, Kanako; Mori, Chihiro; Kunishima, Naoki; Sugahara, Michihiro; Takakyu, Yoko; Inoue, Shigeyuki; Masuda, Tetsuya; Hosaka, Toshiaki; Tono, Kensuke; Joti, Yasumasa; Kameshima, Takashi; Hatsui, Takaki; Inoue, Tsuyoshi; Nureki, Osamu; Iwata, So; Murata, Michio; Mizohata, Eiichi

2016-01-01

The 3D structure determination of biological macromolecules by X-ray crystallography suffers from a phase problem: to perform Fourier transformation to calculate real space density maps, both intensities and phases of structure factors are necessary; however, measured diffraction patterns give only intensities. Although serial femtosecond crystallography (SFX) using X-ray free electron lasers (XFELs) has been steadily developed since 2009, experimental phasing still remains challenging. Here, using 7.0-keV (1.771 Å) X-ray pulses from the SPring-8 Angstrom Compact Free Electron Laser (SACLA), iodine single-wavelength anomalous diffraction (SAD), single isomorphous replacement (SIR), and single isomorphous replacement with anomalous scattering (SIRAS) phasing were performed in an SFX regime for a model membrane protein bacteriorhodopsin (bR). The crystals grown in bicelles were derivatized with an iodine-labeled detergent heavy-atom additive 13a (HAD13a), which contains the magic triangle, I3C head group with three iodine atoms. The alkyl tail was essential for binding of the detergent to the surface of bR. Strong anomalous and isomorphous difference signals from HAD13a enabled successful phasing using reflections up to 2.1-Å resolution from only 3,000 and 4,000 indexed images from native and derivative crystals, respectively. When more images were merged, structure solution was possible with data truncated at 3.3-Å resolution, which is the lowest resolution among the reported cases of SFX phasing. Moreover, preliminary SFX experiment showed that HAD13a successfully derivatized the G protein-coupled A2a adenosine receptor crystallized in lipidic cubic phases. These results pave the way for de novo structure determination of membrane proteins, which often diffract poorly, even with the brightest XFEL beams. PMID:27799539

Membrane protein structure determination by SAD, SIR, or SIRAS phasing in serial femtosecond crystallography using an iododetergent.

PubMed

Nakane, Takanori; Hanashima, Shinya; Suzuki, Mamoru; Saiki, Haruka; Hayashi, Taichi; Kakinouchi, Keisuke; Sugiyama, Shigeru; Kawatake, Satoshi; Matsuoka, Shigeru; Matsumori, Nobuaki; Nango, Eriko; Kobayashi, Jun; Shimamura, Tatsuro; Kimura, Kanako; Mori, Chihiro; Kunishima, Naoki; Sugahara, Michihiro; Takakyu, Yoko; Inoue, Shigeyuki; Masuda, Tetsuya; Hosaka, Toshiaki; Tono, Kensuke; Joti, Yasumasa; Kameshima, Takashi; Hatsui, Takaki; Yabashi, Makina; Inoue, Tsuyoshi; Nureki, Osamu; Iwata, So; Murata, Michio; Mizohata, Eiichi

2016-11-15

The 3D structure determination of biological macromolecules by X-ray crystallography suffers from a phase problem: to perform Fourier transformation to calculate real space density maps, both intensities and phases of structure factors are necessary; however, measured diffraction patterns give only intensities. Although serial femtosecond crystallography (SFX) using X-ray free electron lasers (XFELs) has been steadily developed since 2009, experimental phasing still remains challenging. Here, using 7.0-keV (1.771 Å) X-ray pulses from the SPring-8 Angstrom Compact Free Electron Laser (SACLA), iodine single-wavelength anomalous diffraction (SAD), single isomorphous replacement (SIR), and single isomorphous replacement with anomalous scattering (SIRAS) phasing were performed in an SFX regime for a model membrane protein bacteriorhodopsin (bR). The crystals grown in bicelles were derivatized with an iodine-labeled detergent heavy-atom additive 13a (HAD13a), which contains the magic triangle, I3C head group with three iodine atoms. The alkyl tail was essential for binding of the detergent to the surface of bR. Strong anomalous and isomorphous difference signals from HAD13a enabled successful phasing using reflections up to 2.1-Å resolution from only 3,000 and 4,000 indexed images from native and derivative crystals, respectively. When more images were merged, structure solution was possible with data truncated at 3.3-Å resolution, which is the lowest resolution among the reported cases of SFX phasing. Moreover, preliminary SFX experiment showed that HAD13a successfully derivatized the G protein-coupled A2a adenosine receptor crystallized in lipidic cubic phases. These results pave the way for de novo structure determination of membrane proteins, which often diffract poorly, even with the brightest XFEL beams.

The role of iodine in human growth and development.

PubMed

Zimmermann, Michael B

2011-08-01

Iodine is an essential component of the hormones produced by the thyroid gland. Thyroid hormones, and therefore iodine, are essential for mammalian life. Iodine deficiency is a major public health problem; globally, it is estimated that two billion individuals have an insufficient iodine intake. Although goiter is the most visible sequelae of iodine deficiency, the major impact of hypothyroidism due to iodine deficiency is impaired neurodevelopment, particularly early in life. In the fetal brain, inadequate thyroid hormone impairs myelination, cell migration, differentiation and maturation. Moderate-to-severe iodine deficiency during pregnancy increases rates of spontaneous abortion, reduces birth weight, and increases infant mortality. Offspring of deficient mothers are at high risk for cognitive disability, with cretinism being the most severe manifestation. It remains unclear if development of the offspring is affected by mild maternal iodine deficiency. Moderate-to-severe iodine deficiency during childhood reduces somatic growth. Correction of mild-to-moderate iodine deficiency in primary school aged children improves cognitive and motor function. Iodine prophylaxis of deficient populations with periodic monitoring is an extremely cost effective approach to reduce the substantial adverse effects of iodine deficiency throughout the life cycle. Copyright © 2011 Elsevier Ltd. All rights reserved.

40 CFR 415.430 - Applicability; description of the iodine production subcategory.

Code of Federal Regulations, 2011 CFR

2011-07-01

... iodine production subcategory. 415.430 Section 415.430 Protection of Environment ENVIRONMENTAL PROTECTION... CATEGORY Iodine Production Subcategory § 415.430 Applicability; description of the iodine production... iodine. ...

40 CFR 415.430 - Applicability; description of the iodine production subcategory.

Code of Federal Regulations, 2010 CFR

2010-07-01

... iodine production subcategory. 415.430 Section 415.430 Protection of Environment ENVIRONMENTAL PROTECTION... CATEGORY Iodine Production Subcategory § 415.430 Applicability; description of the iodine production... iodine. ...

Investigation of iodine concentration in salt, water and soil along the coast of Zhejiang, China*

PubMed Central

Lu, Ying-li; Wang, Ning-jian; Zhu, Lan; Wang, Guo-xing; Wu, Hui; Kuang, Lin; Zhu, Wen-ming

2005-01-01

Objective: We aim to describe the environment iodine concentration in salt, water and soil along Zhejiang Province coast in the China foreland. It will be helpful for us to judge whether this area is insufficient in iodine and universal iodized salt is necessary or not. Methods: We collected iodized salt samples, drinking water samples (tap water in the towns, and well water or spring water in the villages), water samples from different sources (ditches, lakes, rivers) and soil samples through random sampling in June, 2005. Salt, water and soil iodine was detected by arsenic-cerium redox method. Statistical analysis was expressed as mean±SEM by Windows SPSS 13.0. Results: (1) The iodine concentration in salt was 27.9±4.33 mg/kg (n=108). (2) Seventy-five water samples were collected. The water iodine value was 0.6~84.8 μg/L (mean of 11.66 μg/L). The watershed along the Qiantang River has significantly higher iodine content than the water in Lin’an in mountain area (P<0.01). The iodine content and mean iodine content of tap water, well or spring water and natural water sources were 4.30±2.43 μg/L (n=34), 23.59±27.74 μg/L (n=19) and 12.72±10.72 μg/L (n=22) respectively. This indicated that among environmental water sources, the ditch iodine content was the highest with river water iodine being the lowest (P<0.01). (3) Soil iodine value was 0.11~2.93 mg/kg (mean of 1.32 mg/kg). Though there was no statistical difference of soil iodine in different districts (P=0.131), soil iodine content correlated positively with water iodine content. Conclusion: Iodine concentration in salt accords with national policy of adding iodine in salt. Foreland has more iodine in water than mountain area. The data reflected that water and soil iodine in foreland area was not high, which suggests universal iodized salt should be necessary. Environment iodine has relatively close association with pollution. PMID:16358379

NMR studies of field induced magnetism in CeCoIn5

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

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

2009-01-01

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

Breast-Milk Iodine Concentrations and Iodine Levels of Infants According to the Iodine Status of the Country of Residence: A Systematic Review and Meta-Analysis.

PubMed

Nazeri, Pantea; Kabir, Ali; Dalili, Hosein; Mirmiran, Parvin; Azizi, Fereidoun

2018-01-01

Iodine, an essential micronutrient, plays a critical role in normal growth and development, especially during the first two years of life. This systematic review and meta-analysis is among the first to evaluate breast-milk iodine concentrations and infant iodine status in countries characterized by iodine sufficiency or deficiency. PubMed, Web of Science, Cochrane Library, Google Scholar, and other relevant databases, as well as reference lists of previous reviews, were searched for relevant studies published between 1986 and 2016. Mean or median breast-milk and infant urinary iodine concentrations, along with other relevant data, were extracted from eligible studies. Each study was assessed for quality and risk of bias. Of the 496 identified studies, 57 met the criteria for inclusion in the meta-analysis. The mean (confidence interval [CI]) iodine concentrations in maternal colostrum were 152.0 μg/L [CI 106.2-198.7 μg/L] and 57.8 μg/L [CI 41.4-74.1 μg/L] in iodine-sufficient and -deficient countries, respectively, indicating a significant difference between the two iodine statuses. By contrast, the corresponding values in mature milk did not differ significantly between mothers in iodine-sufficient and -deficient countries (71.5 μg/L [CI 51.0-92.0 μg/L] and 28.0 μg/L [CI -13.8 to 69.9 μg/L], respectively]. The weighted urinary iodine levels [CIs] of breast-fed infants in iodine-sufficient countries were significantly higher than those in iodine-deficient countries (164.5 μg/L [CI 116.4-212.7 μg/L] vs. 70.4 μg/L [CI 46.2-94.6 μg/L]). Similarly, a significant difference was observed in the pooled estimates of urinary iodine levels [CIs] among formula-fed infants in iodine-sufficient versus iodine-deficient countries (310.3 μg/L [CI 287.4-342.1 μg/L] vs. 38.3 μg/L [CI 23.4-53.2 μg/L]). The meta-analysis reveals that in iodine-sufficient countries, the mean iodine concentrations in colostrum and mature breast milk corresponded to iodine sufficiency among infants. The results are thus compatible with the international recommendation that lactating women and infants younger than two years of age who reside in iodine-sufficient countries do not require iodine supplementation.

Tuning the structure of CsCaI3:Eu via substitution of bromine for iodine

NASA Astrophysics Data System (ADS)

Loyd, M.; Lindsey, A.; Stand, L.; Zhuravleva, M.; Melcher, C. L.; Koschan, M.

2017-06-01

CsCaI3:Eu is a promising scintillator material that can be grown from the melt, but undergoes a tetragonal to orthorhombic phase transition upon cooling at 255 °C, causing twinning and cloudiness. The purpose of this work is to suppress this solid to solid phase transition in the CsCaI3:Eu scintillator, which has a light yield of ∼40000 ph/MeV and energy resolution at 662 keV of ∼4%, by halide replacement to form the compound CsCaBrxI3-x. Crystals 8 cm3 in volume were grown using the vertical Bridgman method with varying bromine content from x = 0.2 to x = 1, resulting in improved transparency for crystals with bromine content x > 0.6. Powder X-ray diffraction data coupled with differential scanning calorimetry and radioluminescence measurements were used to investigate structural modifications, melting point dependence and spectral emission dependence on the bromine/iodine ratio. Partial replacement of iodine by bromine improves optical quality and scintillation properties by stabilizing the structure, rendering it useful for isotope identification for national security applications. The composition CsCaBr0.8I2.2:Eu was determined to be the best combination of improved structure and performance, and larger 22 and 38 mm Ø crystals were grown for further evaluation. Large size slabs of these crystals showed good crystal quality and improved performance over CsCaI3Eu with 8.4% and 9.5% energy resolution at 662 keV, respectively.

10 CFR Appendix B to Part 30 - Quantities 1 of Licensed Material Requiring Labeling

Code of Federal Regulations, 2012 CFR

2012-01-01

... Iodine-126 1 Iodine-129 0.1 Iodine-131 1 Iodine-132 10 Iodine-133 1 Iodine-134 10 Iodine-135 10 Iridium... Arsenic-73 100 Arsenic-74 10 Arsenic-76 10 Arsenic-77 100 Barium-131 10 Barium-133 10 Barium-140 10... Carbon-14 100 Cerium-141 100 Cerium-143 100 Cerium-144 1 Cesium-131 1,000 Cesium-134m 100 Cesium-134 1...

10 CFR Appendix B to Part 30 - Quantities 1 of Licensed Material Requiring Labeling

Code of Federal Regulations, 2014 CFR

2014-01-01

... Iodine-126 1 Iodine-129 0.1 Iodine-131 1 Iodine-132 10 Iodine-133 1 Iodine-134 10 Iodine-135 10 Iridium... Arsenic-73 100 Arsenic-74 10 Arsenic-76 10 Arsenic-77 100 Barium-131 10 Barium-133 10 Barium-140 10... Carbon-14 100 Cerium-141 100 Cerium-143 100 Cerium-144 1 Cesium-131 1,000 Cesium-134m 100 Cesium-134 1...

10 CFR Appendix B to Part 30 - Quantities 1 of Licensed Material Requiring Labeling

Code of Federal Regulations, 2013 CFR

2013-01-01

... Iodine-126 1 Iodine-129 0.1 Iodine-131 1 Iodine-132 10 Iodine-133 1 Iodine-134 10 Iodine-135 10 Iridium... Arsenic-73 100 Arsenic-74 10 Arsenic-76 10 Arsenic-77 100 Barium-131 10 Barium-133 10 Barium-140 10... Carbon-14 100 Cerium-141 100 Cerium-143 100 Cerium-144 1 Cesium-131 1,000 Cesium-134m 100 Cesium-134 1...

Theoretical explanation of spin-Hamiltonian parameters and local structure for the orthorhombic MnO2 -4 clusters in K2CrO4 : Mn6 + crystal

NASA Astrophysics Data System (ADS)

Wang, Ning; Xie, Linhua

2017-12-01

In this paper, the spin-Hamiltonian parameters (g factors gx, gy, gz and hyperfine structure constants A Ax, Ay, Az) and the absorption spectrum of K2CrO4 : Mn6 + crystal are theoretically explained by using the high-order perturbation theory, the double-spin-orbit-coupling model theory and the double-mechanism theory (the crystal field mechanism and the charge-transfer (CT) mechanism). The calculation results show that the contribution of the CT mechanism cannot be neglected for Mn6 + ions in orthorhombic clusters with the ground state ?.

Atomic Clocks and Variations of the FIne Structure Constant

NASA Technical Reports Server (NTRS)

Prestage, John D.; Tjoelker, Robert L.; Maleki, Lute

1995-01-01

We describe a new test for possible variations of the fine structure constant alpha by comparisons of rates between clocks based on hyperfine transitions in alkali atoms with different atomic number Z. H-maser, Cs, and Hg(+) clocks have a different dependence on alpha via relativistic contributions of order (Z-alpha)(sup 2). Recent H-maser vs Hg(+) clock comparison data improve laboratory limits on a time variation by 100-fold to give dot-alpha less than or equal to 3.7 x 10(exp -14)/yr. Future laser cooled clocks (Be(+), Rb, Cs, Hg(+), etc.), when compared, will yield the most sensitive of all tests for dot-alpha/alpha.

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

Assessing iodine intake, iodine status, and the effects of maternal iodine supplementation: introduction to articles arising from 3 workshops held by the NIH Office of Dietary Supplements12

PubMed Central

Ershow, Abby G; Coates, Paul M; Swanson, Christine A

2016-01-01

The NIH Office of Dietary Supplements (ODS) convened 3 workshops on iodine nutrition in 2014, each held in Rockville, Maryland. These workshops were part of the ongoing ODS Iodine Initiative, begun in 2011 in response to concerns that US pregnant women may be at risk of iodine deficiency and that a high fraction of prenatal dietary supplements do not contain the recommended amounts of iodine. The primary purpose of the workshops was to consider the data and resources necessary to evaluate the clinical and public health benefits and risks of maternal iodine supplementation in the United States. The first workshop focused on the assessment of iodine intake, the second focused on the assessment of iodine status, and the third focused on the design and interpretation of clinical trials of maternal iodine supplementation. Here we provide the background of the ODS Iodine Initiative, summarize the 3 workshops held in 2014, and introduce the articles that arose from the workshops and are published in this supplement issue. PMID:27534646

Assessing iodine intake, iodine status, and the effects of maternal iodine supplementation: introduction to articles arising from 3 workshops held by the NIH Office of Dietary Supplements.

PubMed

Ershow, Abby G; Goodman, Gay; Coates, Paul M; Swanson, Christine A

2016-09-01

The NIH Office of Dietary Supplements (ODS) convened 3 workshops on iodine nutrition in 2014, each held in Rockville, Maryland. These workshops were part of the ongoing ODS Iodine Initiative, begun in 2011 in response to concerns that US pregnant women may be at risk of iodine deficiency and that a high fraction of prenatal dietary supplements do not contain the recommended amounts of iodine. The primary purpose of the workshops was to consider the data and resources necessary to evaluate the clinical and public health benefits and risks of maternal iodine supplementation in the United States. The first workshop focused on the assessment of iodine intake, the second focused on the assessment of iodine status, and the third focused on the design and interpretation of clinical trials of maternal iodine supplementation. Here we provide the background of the ODS Iodine Initiative, summarize the 3 workshops held in 2014, and introduce the articles that arose from the workshops and are published in this supplement issue. © 2016 American Society for Nutrition.

Capacity and degree of iodine absorbed and enriched by vegetable from soil.

PubMed

Weng, Huan-Xin; Weng, Jing-Ke; Yong, Wen-Bin; Sun, Xiang-Wu; Zhong, Hang

2003-01-01

To understand the biogeochemical transfer of iodine, the absorbability and bioaccumulation of iodine in tested vegetables (radish, spinach and Chinese cabbage) are examined by applying iodic fertilizer composed of kelp and diatomaceous earth. The experimental results show that when iodine in soil is not excessive, the concentrations of iodine in tested vegetables increase as the content of iodine in soil increases. The absorbability and enrichment degree of iodine in various vegetables and in various parts of the same vegetable a redifferent, which explains that the concentration of iodine in plant is determined by the plant type and the physiological action of plant. The patience order of tested vegetables to excessive iodine is Chinese cabbage > spinach > radish. These results have theoretical and practical significance in opening up a new way for ameliorating poor iodine environment with artificial means.

[A cross-sectional study on iodine nutrition in general population from Zhejiang province, China].

PubMed

Mo, Zhe; Lou, Xiao-ming; Zhu, Wen-ming; Wang, Xiao-feng; Mao, Guang-ming; Zhou, Jin-shui; Ding, Gang-qiang

2013-05-01

To understand the current status of iodine nutrition among the community residents to compare the level of iodine nutrition in different areas and groups of populations in Zhejiang province. Stratified cluster sampling method was adopted and residents from twenty-two communities in Zhejiang province were selected. A cross-sectional survey was conducted, using questionnaires, laboratory tests, on urinary iodine, water iodine and the concentration of the iodine in salt, which had played positive roles in the calculation of the level of iodine nutrition. of the iodine nutrition in this cross-sectional survey were as follows: the median water iodine and salt iodine of Zhejiang were 2.42 µg/L and 28.8 mg/kg, respectively. The coverage of iodized salts was 79.54%, with the ingesting rate of qualified iodized-salt as 76.65% and the median content of urinary iodine in the population of Zhejiang was 161 µg/L. The average iodine content among pregnant women was 138 µg/L, with the percentage of samples less than 100 µg/L as 25.92%, more than 300 µg/L as 15.30%. The proportions of iodine intake through water, salt and other foods were 1.70%, 76.41% and 21.89%, respectively. The status of iodine nutrition in Zhejiang province in general seemed to be appropriate, but the level of iodine nutrition in pregnant women was less than the requirement, which should call for attention.

Determining median urinary iodine concentration that indicates adequate iodine intake at population level.

PubMed Central

Delange, François; de Benoist, Bruno; Burgi, Hans

2002-01-01

OBJECTIVE: Urinary iodine concentration is the prime indicator of nutritional iodine status and is used to evaluate population-based iodine supplementation. In 1994, WHO, UNICEF and ICCIDD recommended median urinary iodine concentrations for populations of 100- 200 micro g/l, assuming the 100 micro g/l threshold would limit concentrations <50 micro g/l to 100 micro g/l. The total population was 55 892, including 35 661 (64%) schoolchildren. Median urinary iodine concentrations were 111-540 (median 201) micro g/l for all populations, 100-199 micro g/l in 23 (48%) populations and >/=200 micro g/l in 25 (52%). The frequencies of values <50 micro g/l were 0-20.8 (mean 4.8%) overall and 7.2% and 2.5% in populations with medians of 100-199 micro g/l and >200 micro g/l, respectively. The frequency reached 20% only in two places where iodine had been supplemented for <2 years. CONCLUSION: The frequency of urinary iodine concentrations <50 micro g/l in populations with median urinary iodine concentrations >/=100 micro g/l has been overestimated. The threshold of 100 micro g/l does not need to be increased. In populations, median urinary iodine concentrations of 100-200 micro g/l indicate adequate iodine intake and optimal iodine nutrition. PMID:12219154

Iodine deficiency in pregnant women living in the South East of the UK: the influence of diet and nutritional supplements on iodine status.

PubMed

Bath, Sarah C; Walter, Alan; Taylor, Andrew; Wright, John; Rayman, Margaret P

2014-05-01

Iodine is a key component of the thyroid hormones which are crucial for brain development. Adequate intake of iodine in pregnancy is important as in utero deficiency may have lifelong consequences for the offspring. Data on the iodine status of UK pregnant women are sparse, and there are no such data for pregnant women in the South East of the UK. A total of 100 pregnant women were recruited to a cross-sectional study carried out at the Royal Surrey County Hospital, Guildford, at their first-trimester visit for an ultrasound scan. The participants provided a spot-urine sample (for the measurement of urinary iodine concentration (UIC) and creatinine concentration) and 24 h iodine excretion was estimated from the urinary iodine:creatinine ratio. Women completed a general questionnaire and a FFQ. The median UIC (85·3 μg/l) indicated that the group was iodine deficient by World Health Organisation criteria. The median values of the iodine:creatinine ratio (122·9 μg/g) and of the estimated 24 h iodine excretion (151·2 μg/d) were also suggestive of iodine deficiency. UIC was significantly higher in women taking an iodine-containing prenatal supplement (n 42) than in those not taking such a supplement (P< 0·001). In the adjusted analyses, milk intake, maternal age and iodine-containing prenatal supplement use were positively associated with the estimated 24 h urinary iodine excretion. Our finding of iodine deficiency in these women gives cause for concern. We suggest that women of childbearing age and pregnant women should be given advice on how to improve their iodine status through dietary means. A national survey of iodine status in UK pregnant women is required.

Iodine nutrition status in lactating mothers residing in countries with mandatory and voluntary iodine fortification programs: an updated systematic review.

PubMed

Nazeri, Pantea; Mirmiran, Parvin; Shiva, Niloofar; Mehrabi, Yadollah; Mojarrad, Mehdi; Azizi, Fereidoun

2015-06-01

The aim of this review is to assess data available on iodine nutrition status in lactating mothers residing in countries with mandatory and voluntary iodine fortification programs and/or iodine supplementation. A systematic review was conducted by searching articles published between 1964 and 2013 in Pub Med, ISI Web, and Cochrane Library using iodine nutrition, lactation, iodine supplementation, and iodine fortification as keywords for titles and/or abstracts. Relevant articles were included if they reported urinary iodine concentration (UIC) in lactating mothers and, if determined, the type of iodine fortification program and/or iodine supplementation. Forty-two studies met the inclusion criteria. Among these, 21 studies assessed lactating mothers in countries with a mandatory iodine fortification program, 17 studies were from countries with voluntary and/or without iodine fortification programs, and four studies assessed iodine nutrition status in lactating mothers undergoing iodine supplementation. Among countries with mandatory iodine fortification programs, the range of salt iodization level in lactating mothers with a UIC <100 μg/L was between 8 and 40 ppm, whereas among lactating mothers with UIC >100 μg/L, it was between 15 and 60 ppm. Levels of UIC <100 μg/L were observed among lactating women in India, Denmark, Mali, New Zealand, Australia, Slovakia, Sudan, and Turkey, whereas in countries such as Chile, Iran, Mongolia, New Guinea, and Nigeria, the median or mean of UIC was >100 μg/L. There was a median or mean UIC <100 μg/L in nearly all lactating mothers residing in countries where implementation of universal salt iodization program was voluntary, including Switzerland, Australia, New Zealand, Ireland, and Germany. However, in some countries with voluntary iodine fortification programs, such as the United States, Spain, and Japan, a mean or median UIC of >100 μg/L has been reported. Although universal salt iodization is still the most feasible and cost-effective approach for iodine deficiency control in pregnant and lactating mothers, UIC in lactating mothers of most countries with voluntary programs and in areas with mandatory iodine fortification is still within the iodine deficiency range, indicating that iodine supplementation in daily prenatal vitamin/mineral supplements in lactating mothers is warranted. However, further investigations are still recommended in this regard.

Addition of chlorine during water purification reduces iodine content of drinking water and contributes to iodine deficiency.

PubMed

Samson, L; Czegeny, I; Mezosi, E; Erdei, A; Bodor, M; Cseke, B; Burman, K D; Nagy, E V

2012-01-01

Drinking water is the major natural source of iodine in many European countries. In the present study, we examined possible sites of iodine loss during the usual water purification process.Water samples from 6 sites during the technological process were taken and analyzed for iodine content. Under laboratory circumstances, prepared iodine in water solution has been used as a model to test the effect of the presence of chlorine. Samples from the purification sites revealed that in the presence of chlorine there is a progressive loss of iodine from the water. In the chlorine concentrations employed in the purification process, 24-h chlorine exposure eliminated more than 50% of iodine when the initial iodine concentration was 250 μg/l or less. Iodine was completely eliminated if the starting concentration was 16 μg/l.We conclude that chlorine used during water purification may be a major contributor to iodine deficiency in European communities.

Consensus statement on iodine deficiency disorders in Hong Kong.

PubMed

But, Betty; Chan, C W; Chan, Fredriech; Chan, K W; Cheng, Anna W F; Cheung, Patrick; Choi, K L; Chow, C B; Chow, Francis C C; Eastman, Creswell; Fok, T F; Fung, L M; Gomes, Cynthia; Huen, K F; Ip, T P; Kung, Annie W C; Lam, Karen S L; Lam, Y Y; Lao, Terence; Lee, C Y; Lee, K F; Leung, Jenny; Leung, N K; Li, Dominic; Li, June; Lo, K W; Lo, Louis; Ng, K L; Siu, S C; Tam, Sidney; Tan, Kathryn C B; Tiu, S C; Tse, H Y; Tse, Winnie; Wong, Gary; Wong, Shell; Wong, William; Yeung, Vincent T F; Young, Rosie; Yu, C M; Yu, Richard

2003-12-01

This article reviews the available data on the study of iodine deficiency disorders in Hong Kong and to discuss the approach towards preventing such disorders in Hong Kong. The importance of iodine and iodine deficiency disorders is described, and the available data on the dietary iodine intake and urinary iodine concentration in different populations of Hong Kong are summarised and discussed. Dietary iodine insufficiency among pregnant women in Hong Kong is associated with maternal goitrogenesis and hypothyroxinaemia as well as neonatal hypothyroidism. Borderline iodine deficiency exists in the expectant mothers in Hong Kong. Women of reproductive age, and pregnant and lactating women should be made aware and educated to have an adequate iodine intake, such as iodised salt, as an interim measure. A steering group involving all stakeholders should be formed to advise on the strategy of ensuring adequate iodine intake, including universal iodisation of salt in Hong Kong. Continuous surveillance of iodine status in the Hong Kong population is necessary.

Iodination and stability of somatostatin analogues: comparison of iodination techniques. A practical overview.

PubMed

de Blois, Erik; Chan, Ho Sze; Breeman, Wouter A P

2012-01-01

For iodination ((125/127)I) of tyrosine-containing peptides, chloramin-T, Pre-Coated Iodo-Gen(®) tubes and Iodo-Beads(®) (Pierce) are commonly used for in vitro radioligand investigations and there have been reliant vendors hereof for decades. However, commercial availability of these radio-iodinated peptides is decreasing. For continuation of our research in this field we investigated and optimized (radio-)iodination of somatostatin analogues. In literature, radioiodination using here described somatostatin analogues and iodination techniques are described separately. Here we present an overview, including High Performance Liquid Chromatography (HPLC) separation and characterisation by mass spectrometry, to obtain mono- and di-iodinated analogues. Reaction kinetics of (125/127)I iodinated somatostatin analogues were investigated as function of reaction time and concentration of reactants, including somatostatin analogues, iodine and oxidizing agent. To our knowledge, for the here described somatostatin analogues, no (127)I iodination and optimization are described. (Radio-)iodinated somatostatin analogues could be preserved with a >90% radiochemical purity for 1 month after reversed phase HPLC-purification.

The Iodine Status of Queensland Preschool Children After the Introduction of Mandatory Iodine Fortification in Bread: An Exploratory Study Using a Convenience Sample.

PubMed

Samidurai, A J; Ware, R S; Davies, P S W

2017-01-01

Introduction Appropriate dietary iodine is essential for thyroid hormone synthesis, especially in young children. Following an iodine fortification in bread initiative, approximately 6 % of Australian preschool children were expected to have an excessive iodine status. The aim of this study was to document the current iodine status of preschool children using urinary iodine concentration (UIC) as a biomarker of iodine intake. Methods A convenience sample of fifty-one preschool children, aged 2-3 years, were recruited from south east Queensland. UIC was ascertained from spot morning and afternoon urine samples collected on two consecutive days and food frequency questionnaires were completed for each participant. Dietary iodine intake was extrapolated from UIC assuming 90 % of dietary iodine is excreted in urine and a urine volume of 0.5 L/day. Results A median UIC of 223.3 μg/L was found. The calculated median dietary iodine intake was 124.8 μg/day (SD 47.0) with 9.8 % of samples above the upper level of 200 μg for dietary iodine for children within this age group. No foods were associated with UIC. Discussion Limited by sample size and recruitment strategies, no association was found between usual food intake and UIC. Extrapolated dietary iodine intake indicated that children within this cohort consumed adequate amounts of dietary iodine, although the number of children consuming above the upper limit of 300 μg/day was almost double of expected. The development of a UIC criteria to assess appropriate parameters for varying degrees of iodine status is required for the monitoring of iodine nutrition in this vulnerable age group.

Longitudinal trends in thyroid function in relation to iodine intake: ongoing changes of thyroid function despite adequate current iodine status.

PubMed

van de Ven, Annenienke C; Netea-Maier, Romana T; Ross, H Alec; van Herwaarden, Teun A E; Holewijn, Suzanne; de Graaf, Jacqueline; Kiemeney, Bart L A; van Tienoven, Doorlène; Wetzels, Jack F M; Smit, Johannes W; Sweep, Fred C G J; Hermus, Ad R M M; den Heijer, Martin

2014-01-01

Several cross-sectional studies on populations with iodine deficiency showed that TSH-levels are negatively associated with age, while in populations with high iodine intake TSH is positively associated with age. The question is whether such an age-thyroid function relation is an ongoing process apparent also in longitudinal studies and whether it reflects an actual iodine deficiency or an iodine insufficiency in the past. In an area with a borderline iodine status in the past, we studied 980 participants of the Nijmegen Biomedical Study. We measured serum TSH, free thyroxine (FT₄), total triiodothyronine (T₃), peroxidase antibodies, and the urine iodine and creatinine concentration 4 years after our initial survey of thyroid function, in which we reported a negative association between TSH and age. within 4 years, TSH decreased by 5.4% (95% ci 2.58.3%) and FT₄ increased by 3.7% (95% ci 2.94.6%). median urinary iodine concentration was 130 μg/l. estimated 24-h iodine excretion was not associated with TSH, T₃, change of TSH, or FT₄ over time or with the presence of antibodies against thyroid peroxidase. Only FT₄ appeared to be somewhat higher at lower urine iodine levels: a 1.01% (95% CI 0.17-1.84%) higher FT₄ for each lower iodine quintile. In this longitudinal study, we found an ongoing decrease in TSH and increase in FT₄ in a previously iodine insufficient population, despite the adequate iodine status at present. This suggests that low iodine intake at young age leads to thyroid autonomy (and a tendency to hyperthyroidism) that persists despite normal iodine intake later in life.

Low iodine content in the diets of hospitalized preterm infants.

PubMed

Belfort, Mandy B; Pearce, Elizabeth N; Braverman, Lewis E; He, Xuemei; Brown, Rosalind S

2012-04-01

Iodine is critical for normal thyroid hormone synthesis and brain development during infancy, and preterm infants are particularly vulnerable to the effects of both iodine deficiency and excess. Use of iodine-containing skin antiseptics in intensive care nurseries has declined substantially in recent years, but whether the current dietary iodine intake meets the requirement for hospitalized preterm infants is unknown. The aim of the study was to measure the iodine content of enteral and parenteral nutrition products commonly used for hospitalized preterm infants and estimate the daily iodine intake for a hypothetical 1-kg infant. We used mass spectrometry to measure the iodine concentration of seven preterm infant formulas, 10 samples of pooled donor human milk, two human milk fortifiers (HMF) and other enteral supplements, and a parenteral amino acid solution and soy-based lipid emulsion. We calculated the iodine provided by typical diets based on 150 ml/kg · d of formula, donor human milk with or without HMF, and parenteral nutrition. Preterm formula provided 16.4-28.5 μg/d of iodine, whereas unfortified donor human milk provided only 5.0-17.6 μg/d. Adding two servings (six packets) of Similac HMF to human milk increased iodine intake by 11.7 μg/d, whereas adding two servings of Enfamil HMF increased iodine intake by only 0.9 μg/d. The other enteral supplements contained almost no iodine, nor did a parenteral nutrition-based diet. Typical enteral diets for hospitalized preterm infants, particularly those based on donor human milk, provide less than the recommended 30 μg/d of iodine, and parenteral nutrition provides almost no iodine. Additional iodine fortification should be considered.

Suboptimal Iodine Concentration in Breastmilk and Inadequate Iodine Intake among Lactating Women in Norway.

PubMed

Henjum, Sigrun; Lilleengen, Anne Marie; Aakre, Inger; Dudareva, Anna; Gjengedal, Elin Lovise Folven; Meltzer, Helle Margrete; Brantsæter, Anne Lise

2017-06-22

Breastfed infants depend on sufficient maternal iodine intake for optimal growth and neurological development. Despite this, few studies have assessed iodine concentrations in human milk and there is currently no published data on iodine status among lactating women in Norway. The aim of this study was to assess iodine concentrations in breast milk (BMIC) in lactating women and estimate iodine intake. Five Mother and Child Health Centres in Oslo were randomly selected during 2016, and 175 lactating women between 2nd and 28th weeks postpartum participated. Each of the women provided four breastmilk samples which were pooled and analysed for iodine concentrations. Participants also provided information on iodine intake from food and supplements covering the last 24 h and the habitual iodine intake (food frequency questionnaire). The median (p25, p75 percentiles) BMIC was 68 (45, 98) µg/L and 76% had BMIC <100 µg/L. Only 19% had taken an iodine-containing supplement during the last 24 h. The median 24 h iodine intake from food (p25, p75) was 121 (82, 162) µg/day and the total intake (food and supplements) was 134 (95, 222) µg/day. The majority of lactating women had suboptimal BMIC and inadequate intake of iodine from food and supplements.

The importance of iodine nutrition during pregnancy.

PubMed

Glinoer, Daniel

2007-12-01

To examine the importance of iodine nutrition during pregnancy. Review of existing literature of iodine in pregnancy. Population surveys and metabolic studies. Pregnant women. The main changes in thyroid function associated with pregnancy are due to an increase in hormone requirements that begin in the first trimester of gestation. This increase can only be met by a proportional increase in hormone production, something that depends directly upon the availability of iodine. When dietary iodine is lacking, an adequate physiological adaptation is difficult to achieve and is progressively replaced by pathological alterations that occur in parallel with the degree and duration of iodine deprivation. Iodine prophylaxis should be given systematically to women during pregnancy. In most public health programmes dealing with the correction of iodine deficiency disorders, iodised salt has been used as the preferred means to deliver iodine to households. Iodised salt, however, is not the ideal means of delivering iodine in the specific instances of pregnancy, breast-feeding and complementary feeding because of the need to limit salt intake during these periods. In European countries, presently it is proposed that iodine is given to pregnant women and breast-feeding mothers by systematically administering multivitamin tablets containing iodine in order to reach the recommended dietary allowance of 250 microg iodine day-1.

Suboptimal Iodine Concentration in Breastmilk and Inadequate Iodine Intake among Lactating Women in Norway

PubMed Central

Henjum, Sigrun; Lilleengen, Anne Marie; Aakre, Inger; Dudareva, Anna; Gjengedal, Elin Lovise Folven; Meltzer, Helle Margrete; Brantsæter, Anne Lise

2017-01-01

Breastfed infants depend on sufficient maternal iodine intake for optimal growth and neurological development. Despite this, few studies have assessed iodine concentrations in human milk and there is currently no published data on iodine status among lactating women in Norway. The aim of this study was to assess iodine concentrations in breast milk (BMIC) in lactating women and estimate iodine intake. Five Mother and Child Health Centres in Oslo were randomly selected during 2016, and 175 lactating women between 2nd and 28th weeks postpartum participated. Each of the women provided four breastmilk samples which were pooled and analysed for iodine concentrations. Participants also provided information on iodine intake from food and supplements covering the last 24 h and the habitual iodine intake (food frequency questionnaire). The median (p25, p75 percentiles) BMIC was 68 (45, 98) µg/L and 76% had BMIC <100 µg/L. Only 19% had taken an iodine-containing supplement during the last 24 h. The median 24 h iodine intake from food (p25, p75) was 121 (82, 162) µg/day and the total intake (food and supplements) was 134 (95, 222) µg/day. The majority of lactating women had suboptimal BMIC and inadequate intake of iodine from food and supplements. PMID:28640217

Systematic review using meta-analyses to estimate dose-response relationships between iodine intake and biomarkers of iodine status in different population groups.

PubMed

Ristić-Medić, Danijela; Dullemeijer, Carla; Tepsić, Jasna; Petrović-Oggiano, Gordana; Popović, Tamara; Arsić, Aleksandra; Glibetić, Marija; Souverein, Olga W; Collings, Rachel; Cavelaars, Adriënne; de Groot, Lisette; van't Veer, Pieter; Gurinović, Mirjana

2014-03-01

The objective of this systematic review was to identify studies investigating iodine intake and biomarkers of iodine status, to assess the data of the selected studies, and to estimate dose-response relationships using meta-analysis. All randomized controlled trials, prospective cohort studies, nested case-control studies, and cross-sectional studies that supplied or measured dietary iodine and measured iodine biomarkers were included. The overall pooled regression coefficient (β) and the standard error of β were calculated by random-effects meta-analysis on a double-log scale, using the calculated intake-status regression coefficient (β) for each individual study. The results of pooled randomized controlled trials indicated that the doubling of dietary iodine intake increased urinary iodine concentrations by 14% in children and adolescents, by 57% in adults and the elderly, and by 81% in pregnant women. The dose-response relationship between iodine intake and biomarkers of iodine status indicated a 12% decrease in thyroid-stimulating hormone and a 31% decrease in thyroglobulin in pregnant women. The model of dose-response quantification used to describe the relationship between iodine intake and biomarkers of iodine status may be useful for providing complementary evidence to support recommendations for iodine intake in different population groups.

Development of Standard Reference Materials to support assessment of iodine status for nutritional and public health purposes.

PubMed

Long, Stephen E; Catron, Brittany L; Boggs, Ashley Sp; Tai, Susan Sc; Wise, Stephen A

2016-09-01

The use of urinary iodine as an indicator of iodine status relies in part on the accuracy of the analytical measurement of iodine in urine. Likewise, the use of dietary iodine intake as an indicator of iodine status relies in part on the accuracy of the analytical measurement of iodine in dietary sources, including foods and dietary supplements. Similarly, the use of specific serum biomarkers of thyroid function to screen for both iodine deficiency and iodine excess relies in part on the accuracy of the analytical measurement of those biomarkers. The National Institute of Standards and Technology has been working with the NIH Office of Dietary Supplements for several years to develop higher-order reference measurement procedures and Standard Reference Materials to support the validation of new routine analytical methods for iodine in foods and dietary supplements, for urinary iodine, and for several serum biomarkers of thyroid function including thyroid-stimulating hormone, thyroglobulin, total and free thyroxine, and total and free triiodothyronine. These materials and methods have the potential to improve the assessment of iodine status and thyroid function in observational studies and clinical trials, thereby promoting public health efforts related to iodine nutrition. © 2016 American Society for Nutrition.

First determination of ground state electromagnetic moments of Fe 53

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

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

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

Polaron spin echo envelope modulations in an organic semiconducting polymer

DOE PAGES

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

2017-06-01

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

First determination of ground state electromagnetic moments of Fe 53

DOE PAGES

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

2017-11-16

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

Mean link versus average plaquette tadpoles in lattice NRQCD

NASA Astrophysics Data System (ADS)

Shakespeare, Norman H.; Trottier, Howard D.

1999-03-01

We compare mean-link and average plaquette tadpole renormalization schemes in the context of the quarkonium hyperfine splittings in lattice NRQCD. Simulations are done for the three quarkonium systems c overlinec, b overlinec, and b overlineb. The hyperfine splittings are computed both at leading and at next-to-leading order in the relativistic expansion. Results are obtained at a large number of lattice spacings. A number of features emerge, all of which favor tadpole renormalization using mean links. This includes much better scaling of the hyperfine splittings in the three quarkonium systems. We also find that relativistic corrections to the spin splittings are smaller with mean-link tadpoles, particularly for the c overlinec and b overlinec systems. We also see signs of a breakdown in the NRQCD expansion when the bare quark mass falls below about one in lattice units (with the bare quark masses turning out to be much larger with mean-link tadpoles).

Proton, muon and ¹³C hyperfine coupling constants of C₆₀X and C₇₀X (X = H, Mu).

PubMed

Brodovitch, Jean-Claude; Addison-Jones, Brenda; Ghandi, Khashayar; McKenzie, Iain; Percival, Paul W

2015-01-21

The reaction of H atoms with fullerene C70 has been investigated by identifying the radical products formed by addition of the atom muonium (Mu) to the fullerene in solution. Four of the five possible radical isomers of C70Mu were detected by avoided level-crossing resonance (μLCR) spectroscopy, using a dilute solution of enriched (13)C70 in decalin. DFT calculations were used to predict muon and (13)C isotropic hyperfine constants as an aid to assigning the observed μLCR signals. Computational methods were benchmarked against previously published experimental data for (13)C60Mu in solution. Analysis of the μLCR spectrum resulted in the first experimental determination of (13)C hyperfine constants in either C70Mu or C70H. The large number of values confirms predictions that the four radical isomers have extended distributions of unpaired electron spin.

Comparing Zeeman qubits to hyperfine qubits in the context of the surface code: +174Yb and +171Yb

NASA Astrophysics Data System (ADS)

Brown, Natalie C.; Brown, Kenneth R.

2018-05-01

Many systems used for quantum computing possess additional states beyond those defining the qubit. Leakage out of the qubit subspace must be considered when designing quantum error correction codes. Here we consider trapped ion qubits manipulated by Raman transitions. Zeeman qubits do not suffer from leakage errors but are sensitive to magnetic fields to first order. Hyperfine qubits can be encoded in clock states that are insensitive to magnetic fields to first order, but spontaneous scattering during the Raman transition can lead to leakage. Here we compare a Zeeman qubit (+174Yb) to a hyperfine qubit (+171Yb) in the context of the surface code. We find that the number of physical qubits required to reach a specific logical qubit error can be reduced by using +174Yb if the magnetic field can be stabilized with fluctuations smaller than 10 μ G .

Iodine-induced hyperthyroidism--an epidemiological survey several years after institution of iodine prophylaxis in Poland.

PubMed

Lewiński, A; Szybiński, Z; Bandurska-Stankiewicz, E; Grzywa, M; Karwowska, A; Kinalska, I; Kowalska, A; Makarewicz, J; Nauman, J; Słowińska-Klencka, D; Sowiński, J; Syrenicz, A; Zonenberg, A; Huszno, B; Klencki, M

2003-01-01

In 1997, the obligatory model of iodine prophylaxis was introduced in Poland in order to correct the existing status of mild and/or moderate iodine deficiency. In order to monitor possible side-effects of increased iodine supply, studies on iodine-induced hyperthyroidism were initiated by establishing several regional registers of hyperthyroidism. In the present paper, the results of a two-year monitoring (2000-2001) have been summarized. There are no epidemiological data on hyperthyroidism prior to starting the iodine prophylaxis, but the obtained current data are comparable to observations in other countries, made after iodine supplementation. The incidence of iodine-induced hyperthyroidism did not exceed the acceptable level, thus confirming--together with previous observations on the effectiveness of iodine prophylaxis--the adequacy of applied dose of KI (30 microg/kg NaCl), used for salt iodization in Poland.

Effect of iodine disinfection products on higher plants

NASA Technical Reports Server (NTRS)

Janik, D.; Macler, B.; Macelroy, R. D.; Thorstenson, Y.; Sauer, R.

1989-01-01

Iodine is used to disinfect potable water on United States spacecraft. Iodinated potable water will likely be used to grow plants in space. Little is known about the effects of iodine disinfection products on plants. Seeds of select higher plants were germinated in water iodinated using the Shuttle Microbial Check Valve, and water to which measured amounts of iodine was added. Percent germination was decreased in seeds of most species germinated in iodinated water. Beans were most affected. Germination rates, determined from germination half-times, were decreased for beans germinated in iodinated water, and water to which iodide was added. Development was retarded and rootlets were conspicuously absent in bean and several other plant species germinated in iodinated water. Iodide alone did not elicit these responses. Clearly iodine disinfection products can affect higher plants. These effects must be carefully considered for plant experimentation and cultivation in space, and in design and testing of closed environmental life support systems.

Effect of iodine disinfectant source and water quality parameters on soluble iodine speciation

NASA Technical Reports Server (NTRS)

Silverstein, Joann; Hurst, Charles; Barkley, Robert; Dunham, Andrew

1993-01-01

Investigations of iodine species distribution of various aqueous solutions of iodine disinfectants and water from equilibrated suspensions of triodide and pentaiodide resins were done at the University of Colorado for the Center for Space Environmental Health during 1992 and 1993. Direct measurements of three individual iodine species: I(-), I2 and I3(-), were made. In addition three measures of total titratable iodine species were used. It has been found that I2 and I3(-) solutions produce a significant fraction of the non-disinfecting species iodine I(-), ranging from 50 to 80% of added iodine, respectively, at pH values of approximately 5. Correspondingly, I2 solutions produce more than twice the concentration of disinfecting iodine species per mass iodine dose than I3(-) solutions. Both I(-) and I2 species were found in aqeuous extracts of pentaiodide resin, although no soluble species were detected with triiodide resin.

The Effect of Povidone-Iodine (Betadine) on Serum Protein-Bound Iodine, When Used as a Surgical Preparation on Intact Skin

PubMed Central

Higgins, H. P.; Hawks, G. H.; O'Sullivan, M.; Shaw, M.

1964-01-01

A study was undertaken to determine whether the use of povidone-iodine (Betadine) as a skin disinfectant prior to surgery would affect the protein-bound iodine (PBI) and so invalidate this parameter of thyroid function. Ninety-seven consecutive patients were chosen who had no thyroid disease and who had not recently been exposed to iodine in any form. Their serum PBI levels were determined before and after a wide variety of surgical operations. Povidone-iodine was used as a skin disinfectant in the operating room in all cases. Care was taken to avoid contact of the povidone-iodine with the mucous membranes. No significant change in the protein-bound iodine could be detected and it was concluded that there could be no objection to the use of povidone-iodine on the ground of its possible effect on the protein-bound iodine. PMID:14158542

High-Performance Water-Iodinating Cartridge

NASA Technical Reports Server (NTRS)

Sauer, Richard; Gibbons, Randall E.; Flanagan, David T.

1993-01-01

High-performance cartridge contains bed of crystalline iodine iodinates water to near saturation in single pass. Cartridge includes stainless-steel housing equipped with inlet and outlet for water. Bed of iodine crystals divided into layers by polytetrafluoroethylene baffles. Holes made in baffles and positioned to maximize length of flow path through layers of iodine crystals. Resulting concentration of iodine biocidal; suppresses growth of microbes in stored water or disinfects contaminated equipment. Cartridge resists corrosion and can be stored wet. Reused several times before necessary to refill with fresh iodine crystals.

Iodine Excretion in 24-hour Urine Collection and Its Dietary Determinants in Healthy Japanese Adults

PubMed Central

Katagiri, Ryoko; Asakura, Keiko; Uechi, Ken; Masayasu, Shizuko; Sasaki, Satoshi

2016-01-01

Background Since seaweed is a common component of the Japanese diet, iodine intake in Japanese is expected to be high. However, urinary iodine excretion, measured using 24-hour urine samples, and its dietary determinants are not known. Methods Apparently healthy adults aged 20 to 69 years living in 20 areas throughout Japan were recruited in February and March, 2013. Urinary iodine excretion was evaluated using 24-hour urine collected from 713 subjects (362 men and 351 women), and the difference among age groups was assessed. The association between dietary intake of food groups and urinary iodine excretion was assessed among 358 subjects who completed a semi-weighed 4-day diet record (DR) and urine collection. The correlations between iodine intake and iodine excretion were also evaluated, and correlation coefficients were calculated for iodine intake in the DR of the overlapping day or the DR 1 day before and after urine collection. Results Median iodine excretion in 24-hour urine was 365 µg, and excretion was significantly higher in older subjects. Iodine intake estimated by the DRs was significantly correlated with urinary iodine excretion when DRs and urine collection were obtained on the same day (r = 0.37). After adjustment for confounding factors, iodine excretion was significantly associated with intakes of kelp and soup stock from kelp and fish. Conclusions Although multiple measurements for urinary iodine are required to confirm our results, this study showed the current iodine status of healthy Japanese adults. The results suggest that kelp and fish are the main contributors to Japanese iodine status measured by 24-hour urine. PMID:27374137

Current global iodine status and progress over the last decade towards the elimination of iodine deficiency.

PubMed Central

Andersson, Maria; Takkouche, Bahi; Egli, Ines; Allen, Henrietta E.; de Benoist, Bruno

2005-01-01

OBJECTIVE: To estimate worldwide iodine nutrition and monitor country progress towards sustained elimination of iodine deficiency disorders. METHODS: Cross-sectional data on urinary iodine (UI) and total goitre prevalence (TGP) in school-age children from 1993-2003 compiled in the WHO Global Database on Iodine Deficiency were analysed. The median UI was used to classify countries according to the public health significance of their iodine nutrition status. Estimates of the global and regional populations with insufficient iodine intake were based on the proportion of each country's population with UI below 100 microg/l. TGP was computed for trend analysis over 10 years. FINDINGS: UI data were available for 92.1% of the world's school-age children. Iodine deficiency is still a public health problem in 54 countries. A total of 36.5% (285 million) school-age children were estimated to have an insufficient iodine intake, ranging from 10.1% in the WHO Region of the Americas to 59.9% in the European Region. Extrapolating this prevalence to the general population generated an estimate of nearly two billion individuals with insufficient iodine intake. Iodine intake was more than adequate, or excessive, in 29 countries. Global TGP in the general population was 15.8%. CONCLUSION: Forty-three countries have reached optimal iodine nutrition. Strengthened UI monitoring is required to ensure that salt iodization is having the desired impact, to identify at-risk populations and to ensure sustainable prevention and control of iodine deficiency. Efforts to eliminate iodine deficiency should be maintained and expanded. PMID:16175826

Assessment of iodine nutritional status in the general population in the province of Jaén.

PubMed

Olmedo Carrillo, Pablo; García Fuentes, Eduardo; Gutiérrez Alcántara, Carmen; Serrano Quero, Manuel; Moreno Martínez, Macarena; Ureña Fernández, Tomás; Santiago Fernández, Piedad

2015-10-01

Iodine deficiency affecting both pregnant women and schoolchildren has been reported in Jaén. Iodine deficiency is one of the leading causes of thyroid dysfunction and goiter, and adequate iodine prophylaxis with iodized salt, milk, and dairy products, or iodine supplementation have been shown to significantly improve iodine status in pregnancy. The purpose of this study was to assess iodine nutritional status in the general population of a iodine-deficient area with no previous institutional campaigns of iodine prophylaxis. A descriptive, cross-sectional study. Urinary iodine levels were measured in subjects from the Jaén healthcare district. The data were stratified by sex and age groups, and a survey was conducted on iodized salt consumption. Median and mean urinary iodine levels were 110.59 mcg/L and 130.11 mcg/L respectively. Urinary iodine levels were significantly higher in schoolchildren as compared to other age groups (161.52μg/L vs 109.33μg/L in subjects older than 65 years). Forty-three percent of the population had urinary iodine levels less than 100μg/L, and 68% of women of childbearing age had levels less than 150μg/L. Iodine nutritional status appears to be adequate, but the proportion of the population with urinary iodine levels less than 100μg/L is still very high, and iodized salt consumption is much less common than recommended by the WHO. Copyright © 2015 SEEN. Published by Elsevier España, S.L.U. All rights reserved.

Accurate determination of the fine-structure intervals in the 3P ground states of C-13 and C-12 by far-infrared laser magnetic resonance

NASA Technical Reports Server (NTRS)

Cooksy, A. L.; Saykally, R. J.; Brown, J. M.; Evenson, K. M.

1986-01-01

Accurate values are presented for the fine-structure intervals in the 3P ground state of neutral atomic C-12 and C-13 as obtained from laser magnetic resonance spectroscopy. The rigorous analysis of C-13 hyperfine structure, the measurement of resonant fields for C-12 transitions at several additional far-infrared laser frequencies, and the increased precision of the C-12 measurements, permit significant improvement in the evaluation of these energies relative to earlier work. These results will expedite the direct and precise measurement of these transitions in interstellar sources and should assist in the determination of the interstellar C-12/C-13 abundance ratio.

Structure and magnetic properties of Sm1-xZrx Fe10Si2 (x=0.2-0.6) alloys

NASA Astrophysics Data System (ADS)

Gjoka, M.; Sarafidis, C.; Psycharis, V.; Devlin, E.; Niarchos, D.; Hadjipanayis, G.

2017-10-01

Structure and magnetic properties of Sm1-xZrxFe10Si2 (0.1 ≤ x ≤ 0.6) alloys have been characterized using X-ray diffraction, thermomagnetic analysis and Mössbauer spectroscopy. The formation of the tetragonal ThMn12 -type structure was been observed in all alloys, without further annealing. The Curie temperature decreases linearly with Zr substitution from 322 °C for x=0.1 to 395 °C for x=0.6. Mössbauer spectroscopy showed the iron hyperfine field values decrease with increasing Zr content, and also confirmed changes to the magnetic anisotropy with increasing Zr content observed by XRD on oriented samples.

Sensitive monitoring of iodine species in sea water using capillary electrophoresis: vertical profiles of dissolved iodine in the Pacific Ocean.

PubMed

Huang, Zhuo; Ito, Kazuaki; Morita, Isamu; Yokota, Kuriko; Fukushi, Keiichi; Timerbaev, Andrei R; Watanabe, Shuichi; Hirokawa, Takeshi

2005-08-01

Using a novel high-sensitivity capillary electrophoretic method, vertical distributions of iodate, iodide, total inorganic iodine, dissolved organic iodine and total iodine in the North Pacific Ocean (0-5500 m) were determined without any sample pre-treatment other than UV irradiation before total iodine analysis. An extensive set of data demonstrated that the iodine behaviour in the ocean water collected during a cruise in the North Pacific Ocean in February-March 2003 was not conservative but correlated with variations in concentrations of dissolved oxygen and nutrient elements such as silicon, nitrogen and phosphorus. This suggests that the vertical distribution of iodine is associated with biological activities. The dissolved organic iodine was found in the euphotic zone in accord with observations elsewhere in the oceans. The vertical profile of dissolved organic iodine also appears to be related to biogeochemical activity. The concentrations of all measured iodine species vary noticeably above 1000 m but only minor latitudinal changes occur below 1000 m and slight vertical alterations can be observed below 2400 m. These findings are thought to reflect the stratification of nutrients and iodine species with different biological activities in the water column.

Use of iodine for water disinfection: iodine toxicity and maximum recommended dose.

PubMed Central

Backer, H; Hollowell, J

2000-01-01

Iodine is an effective, simple, and cost-efficient means of water disinfection for people who vacation, travel, or work in areas where municipal water treatment is not reliable. However, there is considerable controversy about the maximum safe iodine dose and duration of use when iodine is ingested in excess of the recommended daily dietary amount. The major health effect of concern with excess iodine ingestion is thyroid disorders, primarily hypothyroidism with or without iodine-induced goiter. A review of the human trials on the safety of iodine ingestion indicates that neither the maximum recommended dietary dose (2 mg/day) nor the maximum recommended duration of use (3 weeks) has a firm basis. Rather than a clear threshold response level or a linear and temporal dose-response relationship between iodine intake and thyroid function, there appears to be marked individual sensitivity, often resulting from unmasking of underlying thyroid disease. The use of iodine for water disinfection requires a risk-benefit decision based on iodine's benefit as a disinfectant and the changes it induces in thyroid physiology. By using appropriate disinfection techniques and monitoring thyroid function, most people can use iodine for water treatment over a prolonged period of time. PMID:10964787

Evolution of urinary iodine excretion over eleven years in an adult population.

PubMed

Gutiérrez-Repiso, Carolina; Colomo, Natalia; Rojo-Martinez, Gemma; Valdés, Sergio; Tapia, Maria J; Esteva, Isabel; Ruiz de Adana, Maria S; Rubio-Martin, Elehazara; Lago-Sampedro, Ana; Santiago, Piedad; Velasco, Ines; Garcia-Fuentes, Eduardo; Moreno, Jose C; Soriguer, Federico

2015-08-01

Few prospective cohort studies have evaluated dietary iodine intake and urinary iodine concentrations in the general adult population. We assess the evolution of urinary iodine excretion and factors that may influence it in an adult population followed for 11 years. A population-based cohort study was undertaken in Pizarra (Spain). In the three study phases (baseline (n = 886), and 6 (n = 788) and 11 years later (n = 501)), participants underwent an interview and a standardized clinical examination that included a food questionnaire, and thyroid hormone and urinary iodine determinations. Subjects with thyroid dysfunction, palpable goiter or urinary iodine excretion >400 μg/L were excluded. Urinary iodine increased over the years (100.6 ± 70.0 μg/L at baseline vs. 125.4 ± 95.2 μg/L at 6 years and 141.6 ± 81.4 μg/L at 11 years; p < 0.0001). Urinary iodine was significantly higher in subjects who reported iodized salt consumption and in subjects with a higher intake of dairy products (p < 0.05). Consumption of iodized salt (Risk ratio (RR) = 1.23, 95% CI [1.01-2.05]) and dairy products (RR = 2.07, 95% CI [1.01-4.23]), and a baseline urinary iodine concentration ≥100 μg/L (RR = 1.26, 95% CI [1.04-1.53]) were significantly associated with urinary iodine concentrations ≥100 μg/L at 11 years. There is no correlation between thyroid function (TSH, free triiodothyronine or free thyroxine levels) and urinary iodine concentrations in conditions of iodine sufficiency. The increase in urinary iodine concentrations over eleven years is associated with an increase in iodized salt intake and with the dairy products intake, and possibly with a higher iodine content of dairy products. However, individual variability in urinary iodine excretion was not fully explained by dietary iodine intake alone; previous urinary iodine concentrations were also important. Copyright © 2014 Elsevier Ltd and European Society for Clinical Nutrition and Metabolism. All rights reserved.

Thyroglobulin level at week 16 of pregnancy is superior to urinary iodine concentration in revealing preconceptual and first trimester iodine supply

PubMed Central

Katko, Monika; Gazso, Andrea Anett; Hircsu, Ildiko; Bhattoa, Harjit Pal; Molnar, Zsuzsanna; Kovacs, Bela; Andrasi, David; Aranyosi, Janos; Makai, Rita; Veress, Lajos; Torok, Olga; Bodor, Miklos; Samson, Laszlo

2017-01-01

Abstract Pregnant women are prone to iodine deficiency due to the increased need for iodine during gestation. Progress has recently occurred in establishing serum thyroglobulin (Tg) as an iodine status biomarker, but there is no accepted reference range for iodine sufficiency during pregnancy. An observational study was conducted in 164 pregnant women. At week 16 of gestation urinary iodine concentration (UIC), serum Tg, and thyroid functions were measured, and information on the type of iodine supplementation and smoking were recorded. The parameters of those who started iodine supplementation (≥150 μg/day) at least 4 weeks before pregnancy (n = 27), who started at the detection of pregnancy (n = 51), and who had no iodine supplementation (n = 74) were compared. Sufficient iodine supply was found in the studied population based on median UIC (162 μg/L). Iodine supplementation ≥150 μg/day resulted in higher median UIC regardless of its duration (nonusers: 130 μg/L vs. prepregnancy iodine starters: 240 μg/L, and pregnancy iodine starters: 205 μg/L, p < .001, and p = .023, respectively). Median Tg value of pregnancy starters was identical to that of nonusers (14.5 vs. 14.6 μg/L), whereas prepregnancy starters had lower median Tg (9.1 μg/L, p = .018). Serum Tg concentration at week 16 of pregnancy showed negative relationship (p = .010) with duration of iodine supplementation and positive relationship (p = .008) with smoking, a known interfering factor of iodine metabolism, by multiple regression analysis. Serum Tg at week 16 of pregnancy may be a promising biomarker of preconceptual and first trimester maternal iodine status, the critical early phase of foetal brain development. PMID:28593684

Chalcogenide aerogels as sorbents for radioactive iodine

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

Subrahmanyam, Kota S.; Sarma, Debajit; Malliakas, Christos

Iodine (129I) is one of the radionuclides released in nuclear fuel reprocessing and poses risk to public safety due to its involvement in human metabolic processes. In order to prevent the leaching of hazardous radioactive iodine into the environment, its effective capture and sequestration is pivotal. In the context of finding a suitable matrix for capturing radioactive iodine the chalcogels, NiMoS4, CoMoS4, Sb4Sn4S12, Zn2Sn2S6, and CoSx (x = 4-5) were explored as iodine sorbents. All the chalcogels showed high uptake, reaching up to 225 mass% (2.25 g/g) of the final mass owing to strong chemical and physical iodine-chalcogen interactions. Analysismore » of the iodine-loaded specimens revealed that the iodine chemically reacted with Sb4Sn4S12, Zn2Sn2S6, and CoSx to form metal complexes SbI3, SnI4, and, KI respectively. The NiMoS4 and CoMoS4 chalcogels did not appear to undergo a chemical reaction with iodine since iodide complexes were not observed with these samples. Once heated, the iodine-loaded chalcogels released iodine in the temperature range of 75 °C to 220 °C, depending on the nature of iodine speciation. In the case of Sb4Sn4S12 and Zn2Sn2S6 iodine release was observed around 150 °C in the form of SnI4 and SbI3, respectively. The NiMoS4, CoMoS4, and CoSx released iodine at ~75 °C, which is consistent with physisorbed iodine. Preliminary investigations on consolidation of iodine-loaded Zn2Sn2S6 with Sb2S3 as a glass forming additive showed the content of iodine in consolidated glass ingots at around 25 mass%.« less

FDA regulations regarding iodine addition to foods and labeling of foods containing added iodine12

PubMed Central

Trumbo, Paula R

2016-01-01

The US Food and Drug Administration (FDA) regulates the addition of iodine to infant formulas, the iodization of salt, and the addition of salt and iodine to foods. The required amount of iodine in infant formulas is based on caloric content, and the label must provide the iodine content per 100 kcal. Cuprous iodide and potassium iodide may be added to table salt as a source of dietary iodine at a maximum amount of 0.01%; if added, the label must indicate that the salt is iodized. Table salt to which iodine has not been added must bear the statement, “This salt does not supply iodide, a necessary nutrient.” If a nutrient is to be appropriately added to a food for the purpose of correcting a dietary insufficiency, there should be sufficient scientific information available to demonstrate a nutritional deficiency and/or identify a public health problem. Furthermore, the population groups that would benefit from the proposed fortification should be identified. If iodine is added to a food, the percent Daily Value of iodine must be listed. There are no FDA regulations governing ingredient standards for dietary supplements. As a result, some dietary supplements include iodine and others do not. If a supplement contains iodine, the Supplement Facts label must list iodine as a nutrient ingredient. If iodine is not listed on the Supplement Facts label, then it has not been added. There are similarities between the FDA, which establishes US food regulations and policies, and the Codex Alimentarius (Codex), which develops international food standards and guidelines under the aegis of the FAO and the WHO. Both the FDA and Codex call for the labeling of table salt to indicate fortification with iodine, voluntary labeling of iodine on foods, and a Daily Value (called a Nutrient Reference Value by Codex) of 150 μg for iodine. PMID:27534626

FDA regulations regarding iodine addition to foods and labeling of foods containing added iodine.

PubMed

Trumbo, Paula R

2016-09-01

The US Food and Drug Administration (FDA) regulates the addition of iodine to infant formulas, the iodization of salt, and the addition of salt and iodine to foods. The required amount of iodine in infant formulas is based on caloric content, and the label must provide the iodine content per 100 kcal. Cuprous iodide and potassium iodide may be added to table salt as a source of dietary iodine at a maximum amount of 0.01%; if added, the label must indicate that the salt is iodized. Table salt to which iodine has not been added must bear the statement, "This salt does not supply iodide, a necessary nutrient." If a nutrient is to be appropriately added to a food for the purpose of correcting a dietary insufficiency, there should be sufficient scientific information available to demonstrate a nutritional deficiency and/or identify a public health problem. Furthermore, the population groups that would benefit from the proposed fortification should be identified. If iodine is added to a food, the percent Daily Value of iodine must be listed. There are no FDA regulations governing ingredient standards for dietary supplements. As a result, some dietary supplements include iodine and others do not. If a supplement contains iodine, the Supplement Facts label must list iodine as a nutrient ingredient. If iodine is not listed on the Supplement Facts label, then it has not been added. There are similarities between the FDA, which establishes US food regulations and policies, and the Codex Alimentarius (Codex), which develops international food standards and guidelines under the aegis of the FAO and the WHO. Both the FDA and Codex call for the labeling of table salt to indicate fortification with iodine, voluntary labeling of iodine on foods, and a Daily Value (called a Nutrient Reference Value by Codex) of 150 μg for iodine. © 2016 American Society for Nutrition.

Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites.

PubMed

Wu, Xiaoxi; Tan, Liang Z; Shen, Xiaozhe; Hu, Te; Miyata, Kiyoshi; Trinh, M Tuan; Li, Renkai; Coffee, Ryan; Liu, Shi; Egger, David A; Makasyuk, Igor; Zheng, Qiang; Fry, Alan; Robinson, Joseph S; Smith, Matthew D; Guzelturk, Burak; Karunadasa, Hemamala I; Wang, Xijie; Zhu, Xiaoyang; Kronik, Leeor; Rappe, Andrew M; Lindenberg, Aaron M

2017-07-01

Femtosecond resolution electron scattering techniques are applied to resolve the first atomic-scale steps following absorption of a photon in the prototypical hybrid perovskite methylammonium lead iodide. Following above-gap photoexcitation, we directly resolve the transfer of energy from hot carriers to the lattice by recording changes in the mean square atomic displacements on 10-ps time scales. Measurements of the time-dependent pair distribution function show an unexpected broadening of the iodine-iodine correlation function while preserving the Pb-I distance. This indicates the formation of a rotationally disordered halide octahedral structure developing on picosecond time scales. This work shows the important role of light-induced structural deformations within the inorganic sublattice in elucidating the unique optoelectronic functionality exhibited by hybrid perovskites and provides new understanding of hot carrier-lattice interactions, which fundamentally determine solar cell efficiencies.

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

Wu, Xiaoxi; Tan, Liang Z.; Shen, Xiaozhe

Femtosecond resolution electron scattering techniques are applied to resolve the first atomic-scale steps following absorption of a photon in the prototypical hybrid perovskite methylammonium lead iodide. Following above-gap photoexcitation, we directly resolve the transfer of energy from hot carriers to the lattice by recording changes in the mean square atomic displacements on 10-ps time scales. Measurements of the time-dependent pair distribution function show an unexpected broadening of the iodine-iodine correlation function while preserving the Pb-I distance. This indicates the formation of a rotationally disordered halide octahedral structure developing on picosecond time scales. Here, this work shows the important role ofmore » light-induced structural deformations within the inorganic sublattice in elucidating the unique optoelectronic functionality exhibited by hybrid perovskites and provides new understanding of hot carrier-lattice interactions, which fundamentally determine solar cell efficiencies.« less

Time-resolved inner-shell photoelectron spectroscopy: From a bound molecule to an isolated atom

NASA Astrophysics Data System (ADS)

Brauße, Felix; Goldsztejn, Gildas; Amini, Kasra; Boll, Rebecca; Bari, Sadia; Bomme, Cédric; Brouard, Mark; Burt, Michael; de Miranda, Barbara Cunha; Düsterer, Stefan; Erk, Benjamin; Géléoc, Marie; Geneaux, Romain; Gentleman, Alexander S.; Guillemin, Renaud; Ismail, Iyas; Johnsson, Per; Journel, Loïc; Kierspel, Thomas; Köckert, Hansjochen; Küpper, Jochen; Lablanquie, Pascal; Lahl, Jan; Lee, Jason W. L.; Mackenzie, Stuart R.; Maclot, Sylvain; Manschwetus, Bastian; Mereshchenko, Andrey S.; Mullins, Terence; Olshin, Pavel K.; Palaudoux, Jérôme; Patchkovskii, Serguei; Penent, Francis; Piancastelli, Maria Novella; Rompotis, Dimitrios; Ruchon, Thierry; Rudenko, Artem; Savelyev, Evgeny; Schirmel, Nora; Techert, Simone; Travnikova, Oksana; Trippel, Sebastian; Underwood, Jonathan G.; Vallance, Claire; Wiese, Joss; Simon, Marc; Holland, David M. P.; Marchenko, Tatiana; Rouzée, Arnaud; Rolles, Daniel

2018-04-01

Due to its element and site specificity, inner-shell photoelectron spectroscopy is a widely used technique to probe the chemical structure of matter. Here, we show that time-resolved inner-shell photoelectron spectroscopy can be employed to observe ultrafast chemical reactions and the electronic response to the nuclear motion with high sensitivity. The ultraviolet dissociation of iodomethane (CH3I ) is investigated by ionization above the iodine 4 d edge, using time-resolved inner-shell photoelectron and photoion spectroscopy. The dynamics observed in the photoelectron spectra appear earlier and are faster than those seen in the iodine fragments. The experimental results are interpreted using crystal-field and spin-orbit configuration interaction calculations, and demonstrate that time-resolved inner-shell photoelectron spectroscopy is a powerful tool to directly track ultrafast structural and electronic transformations in gas-phase molecules.

Polarization effects in the interaction between multi-level atoms and two optical fields

NASA Astrophysics Data System (ADS)

Colín-Rodríguez, R.; Flores-Mijangos, J.; Hernández-Gómez, S.; Jáuregui, R.; López-Hernández, O.; Mojica-Casique, C.; Ponciano-Ojeda, F.; Ramírez-Martínez, F.; Sahagún, D.; Volke-Sepúlveda, K.; Jiménez-Mier, J.

2015-06-01

Polarized velocity selective spectra for rubidium atoms in a room temperature cell are presented. The experiments were performed in the lambda configuration (D2 manifold) and in the 5s\\to 5{{p}3/2}\\to 5{{d}j} ladder configuration. For the lambda configuration the effect of the probe beam intensity in the absorption and polarization spectra are compared with results of a rate equation approximation. Good overall agreement between experiment and theory is found. The results indicate different saturation rates for each of the atomic transitions. Distinctive polarization signals with hyperfine-resolved components are found for the ladder 5{{d}3/2} and 5{{d}5/2} upper states. Fluorescence detection of the 420 nm that results from the second step in the cascade decay 5{{d}j}\\to 6{{p}{{j\\prime }}}\\to 5s was used in the ladder experiments. This fluorescence was also used for the detection of the 5{{p}3/2}\\to 6{{p}3/2} electric dipole forbidden transition in atomic rubidium that occurs at 911 nm. The 6{{p}3/2} hyperfine structure was resolved in this continuous wave, non-dipole excitation.

Ultranarrow Optical Inhomogeneous Linewidth in a Stoichiometric Rare-Earth Crystal.

PubMed

Ahlefeldt, R L; Hush, M R; Sellars, M J

2016-12-16

We obtain a low optical inhomogeneous linewidth of 25 MHz in the stoichiometric rare-earth crystal EuCl_{3}·6H_{2}O by isotopically purifying the crystal in ^{35}Cl. With this linewidth, an important limit for stoichiometric rare-earth crystals is surpassed: the hyperfine structure of ^{153}Eu is spectrally resolved, allowing the whole population of ^{153}Eu^{3+} ions to be prepared in the same hyperfine state using hole-burning techniques. This material also has a very high optical density, and can have long coherence times when deuterated. This combination of properties offers new prospects for quantum information applications. We consider two of these: quantum memories and quantum many-body studies. We detail the improvements in the performance of current memory protocols possible in these high optical depth crystals, and describe how certain memory protocols, such as off-resonant Raman memories, can be implemented for the first time in a solid-state system. We explain how the strong excitation-induced interactions observed in this material resemble those seen in Rydberg systems, and describe how these interactions can lead to quantum many-body states that could be observed using standard optical spectroscopy techniques.

Spectroscopic and structural investigation of interaction of 5-mercapto-3-phenyl-1,3,4-thiadiazole-2-thione potassium salt with molecular iodine

NASA Astrophysics Data System (ADS)

Ivolgina, Victoria A.; Chernov'yants, Margarita S.

2018-06-01

The interest in the study of heteroaromatic thioamides which are known to exhibit antithyroid activity is stimulated by the variety and an unusual structure their complexes with molecular iodine. The directions of dithiones investigation are diversity enough, however a few works are devoted to the study them as the potential thyreostatics. The ability of 5-mercapto-3-phenyl-1,3,4-thiadiazole-2-thion potassium salt to form the outer-sphere charge-transfer complex in dilute chloroform solution, coordinating 2 iodine molecules has been studied by UV-vis spectroscopy (lgβ = 7.91). The compound of the 5,5‧-disulfanediylbis(3-phenyl-1,3,4-thiadiazole-2(3H)-thione) - product of irreversible oxidation of 5-mercapto-3-phenyl-1,3,4-thiadiazole-2-thione potassium salt has been isolated and characterized by X-ray diffraction. Intermolecular interactions between sulfur atoms are observed with very short interatomic distance, shorter than sum of van der Waals radii. The contact between heterocyclic sulfur and heterocyclic nitrogen is also slightly short - 3.169 Å (0.053 Å less than vdW radii sum). This investigation constitutes a starting point for study of novel antithyroid drugs in future.

Spectroscopic and structural investigation of interaction of 5-mercapto-3-phenyl-1,3,4-thiadiazole-2-thione potassium salt with molecular iodine.

PubMed

Ivolgina, Victoria A; Chernov'yants, Margarita S

2018-06-15

The interest in the study of heteroaromatic thioamides which are known to exhibit antithyroid activity is stimulated by the variety and an unusual structure their complexes with molecular iodine. The directions of dithiones investigation are diversity enough, however a few works are devoted to the study them as the potential thyreostatics. The ability of 5-mercapto-3-phenyl-1,3,4-thiadiazole-2-thion potassium salt to form the outer-sphere charge-transfer complex in dilute chloroform solution, coordinating 2 iodine molecules has been studied by UV-vis spectroscopy (lgβ=7.91). The compound of the 5,5'-disulfanediylbis(3-phenyl-1,3,4-thiadiazole-2(3H)-thione) - product of irreversible oxidation of 5-mercapto-3-phenyl-1,3,4-thiadiazole-2-thione potassium salt has been isolated and characterized by X-ray diffraction. Intermolecular interactions between sulfur atoms are observed with very short interatomic distance, shorter than sum of van der Waals radii. The contact between heterocyclic sulfur and heterocyclic nitrogen is also slightly short - 3.169Å (0.053Å less than vdW radii sum). This investigation constitutes a starting point for study of novel antithyroid drugs in future. Copyright © 2018 Elsevier B.V. All rights reserved.

Excessive iodine intake does not increase the recurrence rate of graves' disease after withdrawal of the antithyroid drug in an iodine-replete area.

PubMed

Park, Sun Mi; Cho, Yoon Young; Joung, Ji Young; Sohn, Seo Young; Kim, Sun Wook; Chung, Jae Hoon

2015-03-01

The relationship between iodine intake and effects of antithyroid drugs (ATD) for Graves' disease, especially in iodine-deficient areas, has been demonstrated in many studies. However, it was not clear how chronic high iodine intake influenced the effectiveness of ATD in an iodine-replete area. This study aimed to clarify the effect of iodine intake on clinical outcomes of Graves' disease after discontinuation of ATD in Korea, an iodine-replete area. A total of 142 patients with Graves' disease who visited the outpatient clinic regularly and stopped their ATD between October 2011 and April 2013 were enrolled in our study. Urinary iodine concentration (UIC) was measured just before and after the discontinuation of ATD. Median UIC was not significantly different between the remission and relapse groups, as well as among the four treatment groups (group 1, remission after initial treatment; group 2, remission after repeated treatment; group 3, early relapse within a year; group 4, late relapse after a year). Remission rates did not show a significant difference between the excessive iodine intake (UIC ≥300 μg/l) and average iodine intake groups (UIC <300 μg/l). The present study suggests that excessive iodine intake does not have an effect on the clinical outcomes of Graves' disease in an iodine-replete area, and therefore diet control with iodine restriction might not be necessary in the management of Graves' disease.

Excessive Iodine Intake Does Not Increase the Recurrence Rate of Graves' Disease after Withdrawal of the Antithyroid Drug in an Iodine-Replete Area

PubMed Central

Park, Sun Mi; Cho, Yoon Young; Joung, Ji Young; Sohn, Seo Young; Kim, Sun Wook; Chung, Jae Hoon

2015-01-01

Background and Objectives The relationship between iodine intake and effects of antithyroid drugs (ATD) for Graves' disease, especially in iodine-deficient areas, has been demonstrated in many studies. However, it was not clear how chronic high iodine intake influenced the effectiveness of ATD in an iodine-replete area. This study aimed to clarify the effect of iodine intake on clinical outcomes of Graves' disease after discontinuation of ATD in Korea, an iodine-replete area. Methods A total of 142 patients with Graves' disease who visited the outpatient clinic regularly and stopped their ATD between October 2011 and April 2013 were enrolled in our study. Urinary iodine concentration (UIC) was measured just before and after the discontinuation of ATD. Results Median UIC was not significantly different between the remission and relapse groups, as well as among the four treatment groups (group 1, remission after initial treatment; group 2, remission after repeated treatment; group 3, early relapse within a year; group 4, late relapse after a year). Remission rates did not show a significant difference between the excessive iodine intake (UIC ≥300 μg/l) and average iodine intake groups (UIC <300 μg/l). Conclusions The present study suggests that excessive iodine intake does not have an effect on the clinical outcomes of Graves' disease in an iodine-replete area, and therefore diet control with iodine restriction might not be necessary in the management of Graves' disease. PMID:25960960

Thyroid function changes related to use of iodinated water in the U.S. Space Program.

PubMed

McMonigal, K A; Braverman, L E; Dunn, J T; Stanbury, J B; Wear, M L; Hamm, P B; Sauer, R L; Billica, R D; Pool, S L

2000-11-01

The National Aeronautics and Space Administration (NASA) has used iodination as a method of microbial disinfection of potable water systems in U.S. spacecraft and long-duration habitability modules. A review of thyroid function tests of NASA astronauts who had consumed iodinated water during spaceflight was conducted. Thyroid function tests of all past and present astronauts were reviewed. Medical records of astronauts with a diagnosis of thyroid disease were reviewed. Iodine consumption by space crews from water and food was determined. Serum thyroid-stimulating hormone (TSH) and urinary iodine excretion from space crews were measured following modification of the Space Shuttle potable water system to remove most of the iodine. Mean TSH significantly increased in 134 astronauts who had consumed iodinated water during spaceflight. Serum TSH, and urine iodine levels of Space Shuttle crewmembers who flew following modification of the potable water supply system to remove iodine did not show a statistically significant change. There was no evidence supporting association between clinical thyroid disease and the number of spaceflights, amount of iodine consumed, or duration of iodine exposure. It is suggested that pharmacological doses of iodine consumed by astronauts transiently decrease thyroid function, as reflected by elevated serum TSH values. Although adverse effects of excess iodine consumption in susceptible individuals are well documented, exposure to high doses of iodine during spaceflight did not result in a statistically significant increase in long-term thyroid disease in the astronaut population.

[Iodine and thyroid gland with or without nuclear catastrophe].

PubMed

Dilas, Ljiljana Todorović; Bajkin, Ivana; Icin, Tijana; Paro, Jovanka Novaković; Zavisić, Branka Kovacev

2012-01-01

Iodine, as a trace element, is a necessary and limiting substrate for thyroid gland hormone synthesis. It is an essential element that enables the thyroid gland to produce thyroid hormones thyroxine (T4) and triiodothyronine (T3). Synthesis of Thyroid Hormones and Iodine Metabolism. Three iodine molecules are added to make triiodothyronine, and four for thyroxine - the two key hormones produced by the thyroid gland. Iodine deficiency The proper daily amount of iodine is required for optimal thyroid function. Iodine deficiency can cause hypothyroidism, developmental brain disorders and goiter. Iodine deficiency is the single most common cause of preventable mental retardation and brain damage in the world. It also decreases child survival, causes goiters, and impairs growth and development. Iodine deficiency disorders in pregnant women cause miscarriages, stillbirths, and other complications. Children with iodine deficiency disorders can grow up stunted, apathetic, mentally retarded, and incapable of normal movements, speech or hearing. Excessive Iodine Intake. Excessive iodine intake, which can trigger a utoimmune thyroid disease and dysfunction. is on the other side. Iodine use in Case of Nuclear Catastrophe. In addition to other severe consuquences of radioactivity, high amount of radioactive iodine causes significant increase in incidence of thyroid gland carcinoma after some of the nuclear catastrophes (Hiroshima, Nagasaki, Chernobyl, Fukushima). The incidence of thyroid carcinoma was increased mostly in children. This paper was aimed at clarifying some of the possibilities of prevention according to the recommendations given by the World Health Organization.

Teratology Public Affairs Committee Position Paper: Iodine Deficiency in Pregnancy

PubMed Central

Obican, Sarah G.; Jahnke, Gloria D.; Soldin, Offie P.; Scialli, Anthony R.

2013-01-01

Iodine deficiency is an important nutritional deficiency, with more than 2 billion people worldwide estimated to be at risk. The developing fetus and young children are particularly at risk. During pregnancy and lactation, iodine requirements increase, whether in iodine-poor or iodine-sufficient countries, making the mother and the developing fetus vulnerable. The American Thyroid Association (ATA) recommends 250 micrograms per day of iodine intake for pregnant and lactating women. The thyroid gland is able to adapt to the changes associated with pregnancy as long as sufficient iodine is present. Dietary intake is the sole source of iodine, which is essential to the synthesis of thyroid hormones. Iodine is found in multiple dietary sources including iodized salt, dairy products, seaweed, and fish. Prenatal vitamins containing iodine are a good source of iodine, but iodine content in multivitamin supplements is highly variable. Congenital hypothyroidism is associated with cretinism. Clinical hypothyroidism has been associated with increased risk of poor perinatal outcome including prematurity, low birth weight, miscarriage, preeclampsia, fetal death, and impaired fetal neurocognitive development. Subclinical hypothyroidism is also associated with poor pregnancy outcomes and potential fetal neurocognitive deficits, but the data are more variable than those for clinical hypothyroidism. We concur with the ATA recommendation that all pregnant and lactating women should ingest (through diet and supplements) 250 micrograms of iodine daily. To achieve this goal, we recommend that all pregnant and lactating women take daily iodine supplementation of 150 micrograms. PMID:22903940

Teratology public affairs committee position paper: iodine deficiency in pregnancy.

PubMed

Obican, Sarah G; Jahnke, Gloria D; Soldin, Offie P; Scialli, Anthony R

2012-09-01

Iodine deficiency is an important nutritional deficiency, with more than 2 billion people worldwide estimated to be at risk. The developing fetus and young children are particularly at risk. During pregnancy and lactation, iodine requirements increase, whether in iodine-poor or iodine-sufficient countries, making the mother and the developing fetus vulnerable. The American Thyroid Association (ATA) recommends 250 micrograms per day of iodine intake for pregnant and lactating women. The thyroid gland is able to adapt to the changes associated with pregnancy as long as sufficient iodine is present. Dietary intake is the sole source of iodine, which is essential to the synthesis of thyroid hormones. Iodine is found in multiple dietary sources including iodized salt, dairy products, seaweed, and fish. Prenatal vitamins containing iodine are a good source of iodine, but iodine content in multivitamin supplements is highly variable. Congenital hypothyroidism is associated with cretinism. Clinical hypothyroidism has been associated with increased risk of poor perinatal outcome including prematurity, low birth weight, miscarriage, preeclampsia, fetal death, and impaired fetal neurocognitive development. Subclinical hypothyroidism is also associated with poor pregnancy outcomes and potential fetal neurocognitive deficits, but the data are more variable than those for clinical hypothyroidism. We concur with the ATA recommendation that all pregnant and lactating women should ingest (through diet and supplements) 250 micrograms of iodine daily. To achieve this goal, we recommend that all pregnant and lactating women take daily iodine supplementation of 150 micrograms. Copyright © 2012 Wiley Periodicals, Inc.