WorldWideScience

Sample records for total absorption spectra

  1. Total Absorption Spectroscopy of Fission Fragments Relevant for Reactor Antineutrino Spectra and Decay Heat Calculations

    Directory of Open Access Journals (Sweden)

    Porta A.

    2016-01-01

    Full Text Available Beta decay of fission products is at the origin of decay heat and antineutrino emission in nuclear reactors. Decay heat represents about 7% of the reactor power during operation and strongly impacts reactor safety. Reactor antineutrino detection is used in several fundamental neutrino physics experiments and it can also be used for reactor monitoring and non-proliferation purposes. 92,93Rb are two fission products of importance in reactor antineutrino spectra and decay heat, but their β-decay properties are not well known. New measurements of 92,93Rb β-decay properties have been performed at the IGISOL facility (Jyväskylä, Finland using Total Absorption Spectroscopy (TAS. TAS is complementary to techniques based on Germanium detectors. It implies the use of a calorimeter to measure the total gamma intensity de-exciting each level in the daughter nucleus providing a direct measurement of the beta feeding. In these proceedings we present preliminary results for 93Rb, our measured beta feedings for 92Rb and we show the impact of these results on reactor antineutrino spectra and decay heat calculations.

  2. Revisiting the total ion yield x-ray absorption spectra of liquid water microjets

    International Nuclear Information System (INIS)

    Saykally, Richard J; Cappa, Chris D.; Smith, Jared D.; Wilson, Kevin R.; Saykally, Richard J.

    2008-01-01

    Measurements of the total ion yield (TIY) x-ray absorption spectrum (XAS) of liquid water by Wilson et al. (2002 J. Phys.: Condens. Matter 14 L221 and 2001 J. Phys. Chem. B 105 3346) have been revisited in light of new experimental and theoretical efforts by our group. Previously, the TIY spectrum was interpreted as a distinct measure of the electronic structure of the liquid water surface. However, our new results indicate that the previously obtained spectrum may have suffered from as yet unidentified experimental artifacts. Although computational results indicate that the liquid water surface should exhibit a TIY-XAS that is fundamentally distinguishable from the bulk liquid XAS, the new experimental results suggest that the observable TIY-XAS is actually nearly identical in appearance to the total electron yield (TEY-)XAS, which is a bulk probe. This surprising similarity between the observed TIY-XAS and TEY-XAS likely results from large contributions from x-ray induced electron stimulated desorption of ions, and does not necessarily indicate that the electronic structure of the bulk liquid and liquid surface are identical

  3. Total photon absorption

    International Nuclear Information System (INIS)

    Carlos, P.

    1985-06-01

    The present discussion is limited to a presentation of the most recent total photonuclear absorption experiments performed with real photons at intermediate energy, and more precisely in the region of nucleon resonances. The main sources of real photons are briefly reviewed and the experimental procedures used for total photonuclear absorption cross section measurements. The main results obtained below 140 MeV photon energy as well as above 2 GeV are recalled. The experimental study of total photonuclear absorption in the nuclear resonance region (140 MeV< E<2 GeV) is still at its beginning and some results are presented

  4. Total photon absorption

    International Nuclear Information System (INIS)

    Carlos, P.

    1985-01-01

    Experimental methods using real photon beams for measurements of total photonuclear absorption cross section σ(Tot : E/sub γ/) are recalled. Most recent σ(Tot : E/sub γ/)results for complex nuclei and in the nucleon resonance region are presented

  5. Total Absorption Spectroscopy

    International Nuclear Information System (INIS)

    Rubio, B.; Gelletly, W.

    2007-01-01

    The problem of determining the distribution of beta decay strength (B(GT)) as a function of excitation energy in the daughter nucleus is discussed. Total Absorption Spectroscopy is shown to provide a way of determining the B(GT) precisely. A brief history of such measurements and a discussion of the advantages and disadvantages of this technique, is followed by examples of two recent studies using the technique. (authors)

  6. X-ray absorption spectra and emission spectra of plasmas

    International Nuclear Information System (INIS)

    Peng Yonglun; Yang Li; Wang Minsheng; Li Jiaming

    2002-01-01

    The author reports a theoretical method to calculate the resolved absorption spectra and emission spectra (optically thin) of hot dense plasmas. Due to its fully relativistic treatment incorporated with the quantum defect theory, it calculates the absorption spectra and emission spectra for single element or multi-element plasmas with little computational efforts. The calculated absorption spectra of LTE gold plasmas agree well with the experimental ones. It also calculates the optical thin emission spectra of LTE gold plasmas, which is helpful to diagnose the plasmas of relevant ICF plasmas. It can also provide the relevant parameters such as population density of various ionic stages, precise radiative properties for ICF studies

  7. Optical absorption spectra of Ag-11 isomers

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; Fernandez, E. M.

    2009-01-01

    The optical absorption spectra of the three most; stable structural isomers of the Ag-11 cluster were calculated using the time-dependent, density functional theory within the Casida formalism. The slightly different, spectra, of the isomers may permit the identification of the ground-stale confi......The optical absorption spectra of the three most; stable structural isomers of the Ag-11 cluster were calculated using the time-dependent, density functional theory within the Casida formalism. The slightly different, spectra, of the isomers may permit the identification of the ground...

  8. Vacuum ultraviolet (VUV) absorption spectra of chromatin and its components

    International Nuclear Information System (INIS)

    Dodonova, N.Y.; Kiseleva, M.N.; Petrov, M.Y.; Tsyganenko, N.M.; Bubyakina, V.V.; Chikhirzhina, G.I.

    1984-01-01

    The electron absorption spectra of thin films of chromatin and chromatin components in the ultraviolet region (140-280 nm) were investigated. The absorption coefficients μ(lambda) of chromatin, nucleosomes with and without histone H1, total histones (TH), and DNA were compared. The spectra of nucleosomes differ from the sum-spectrum of DNA plus TH. The chromatin and nucleosome spectra are not similar in the spectral region of 190-160 nm. The lack of additivity of absorption coefficients at different wavelengths may be explained by different conformational changes of DNA, TH in nucleosomes and chromatin during the process of drying aqueous solutions for the preparation of thin films. The μ(lambda) values are useful for an estimate of the DNA and TH absorption in chromatin and nucleosomes in discussing UV and VUV irradiation damages. (Auth.)

  9. Absorption spectra of AA-stacked graphite

    International Nuclear Information System (INIS)

    Chiu, C W; Lee, S H; Chen, S C; Lin, M F; Shyu, F L

    2010-01-01

    AA-stacked graphite shows strong anisotropy in geometric structures and velocity matrix elements. However, the absorption spectra are isotropic for the polarization vector on the graphene plane. The spectra exhibit one prominent plateau at middle energy and one shoulder structure at lower energy. These structures directly reflect the unique geometric and band structures and provide sufficient information for experimental fitting of the intralayer and interlayer atomic interactions. On the other hand, monolayer graphene shows a sharp absorption peak but no shoulder structure; AA-stacked bilayer graphene has two absorption peaks at middle energy and abruptly vanishes at lower energy. Furthermore, the isotropic features are expected to exist in other graphene-related systems. The calculated results and the predicted atomic interactions could be verified by optical measurements.

  10. Probing molecular chirality by coherent optical absorption spectra

    Energy Technology Data Exchange (ETDEWEB)

    Jia, W. Z. [Quantum Optoelectronics Laboratory, School of Physics and Technology, Southwest Jiaotong University, Chengdu 610031 (China); Wei, L. F. [Quantum Optoelectronics Laboratory, School of Physics and Technology, Southwest Jiaotong University, Chengdu 610031 (China); State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics and Engineering, Sun Yat-Sen University, Guangzhou 510275 (China)

    2011-11-15

    We propose an approach to sensitively probe the chirality of molecules by measuring their coherent optical-absorption spectra. It is shown that quantum dynamics of the cyclic three-level chiral molecules driven by appropriately designed external fields is total-phase dependent. This will result in chirality-dependent absorption spectra for the probe field. As a consequence, the charality-dependent information in the spectra (such as the locations and relative heights of the characteristic absorption peaks) can be utilized to identify molecular chirality and determinate enantiomer excess (i.e., the percentages of different enantiomers). The feasibility of the proposal with chiral molecules confined in hollow-core photonic crystal fiber is also discussed.

  11. Absorption Spectra of Gold Nanoparticle Suspensions

    Science.gov (United States)

    Anan'eva, M. V.; Nurmukhametov, D. R.; Zverev, A. S.; Nelyubina, N. V.; Zvekov, A. A.; Russakov, D. M.; Kalenskii, A. V.; Eremenko, A. N.

    2018-02-01

    Three gold nanoparticle suspensions are obtained, and mean radii in distributions - (6.1 ± 0.2), (11.9 ± 0.3), and (17.3 ± 0.7) nm - are determined by the transmission electron microscopy method. The optical absorption spectra of suspensions are obtained and studied. Calculation of spectral dependences of the absorption index of suspensions at values of the gold complex refractive index taken from the literature showed a significant deviation of experimental and calculated data in the region of 450-800 nm. Spectral dependences of the absorption of suspensions are simulated within the framework of the Mie-Drude theory taking into account the interband absorption in the form of an additional term in the imaginary part of the dielectric permittivity of the Gaussian type. It is shown that to quantify the spectral dependences in the region of the plasmon absorption band of nanoparticles, correction of the parameters of the interband absorption is necessary in addition to the increase of the relaxation parameter of the Drude theory. Spectral dependences of the dielectric permittivity of gold in nanodimensional state are refined from the solution of the inverse problem. The results of the present work are important for predicting the special features of operation of photonic devices and optical detonators based on gold nanoparticles.

  12. Molecular geometry in the ultraviolet absorption spectra

    International Nuclear Information System (INIS)

    Albuquerque, S.F. de; Monteiro, L.S.; Adamis, L.M.B.; Baltar, M.C.P.; Silva, R.M. da

    1977-01-01

    The ultraviolet absorption spectra may be sensibly affected by steric effects. These effects can cause a lot of difficulties and unexpected changes in spectrum. The most general source of such difficulties is steric inhibition of resonance. In addition to this, ultraviolet epectra may be markedly changed by steric factors which change the positions of dipoles in the molecule with respect to each other and by the interaction of nonconjugated chromophores suitably located in space. We have studied in detail each of these effects presenting a lot of usual and importants examples in Organic Chemistry. Others relevants subjects were not considerated in this present work [pt

  13. An Inverse Modeling Approach to Estimating Phytoplankton Pigment Concentrations from Phytoplankton Absorption Spectra

    Science.gov (United States)

    Moisan, John R.; Moisan, Tiffany A. H.; Linkswiler, Matthew A.

    2011-01-01

    Phytoplankton absorption spectra and High-Performance Liquid Chromatography (HPLC) pigment observations from the Eastern U.S. and global observations from NASA's SeaBASS archive are used in a linear inverse calculation to extract pigment-specific absorption spectra. Using these pigment-specific absorption spectra to reconstruct the phytoplankton absorption spectra results in high correlations at all visible wavelengths (r(sup 2) from 0.83 to 0.98), and linear regressions (slopes ranging from 0.8 to 1.1). Higher correlations (r(sup 2) from 0.75 to 1.00) are obtained in the visible portion of the spectra when the total phytoplankton absorption spectra are unpackaged by multiplying the entire spectra by a factor that sets the total absorption at 675 nm to that expected from absorption spectra reconstruction using measured pigment concentrations and laboratory-derived pigment-specific absorption spectra. The derived pigment-specific absorption spectra were further used with the total phytoplankton absorption spectra in a second linear inverse calculation to estimate the various phytoplankton HPLC pigments. A comparison between the estimated and measured pigment concentrations for the 18 pigment fields showed good correlations (r(sup 2) greater than 0.5) for 7 pigments and very good correlations (r(sup 2) greater than 0.7) for chlorophyll a and fucoxanthin. Higher correlations result when the analysis is carried out at more local geographic scales. The ability to estimate phytoplankton pigments using pigment-specific absorption spectra is critical for using hyperspectral inverse models to retrieve phytoplankton pigment concentrations and other Inherent Optical Properties (IOPs) from passive remote sensing observations.

  14. Photoacoustic absorption spectra of atmospheric gases near 7603 cm-1

    International Nuclear Information System (INIS)

    Lawton, S.A.; Bragg, S.L.

    1984-01-01

    Absorption spectra of carbon monoxide, water vapor, memane, and ammonia are presented as part of an effort to determine absolute absorption cross sections for some atmospheric gases at the iodine laser wavelength

  15. Determination of the optical absorption spectra of thin layers from their photoacoustic spectra

    Science.gov (United States)

    Bychto, Leszek; Maliński, Mirosław; Patryn, Aleksy; Tivanov, Mikhail; Gremenok, Valery

    2018-05-01

    This paper presents a new method for computations of the optical absorption coefficient spectra from the normalized photoacoustic amplitude spectra of thin semiconductor samples deposited on the optically transparent and thermally thick substrates. This method was tested on CuIn(Te0.7Se0.3)2 thin films. From the normalized photoacoustic amplitude spectra, the optical absorption coefficient spectra were computed with the new formula as also with the numerical iterative method. From these spectra, the value of the energy gap of the thin film material and the type of the optical transitions were determined. From the experimental optical transmission spectra, the optical absorption coefficient spectra were computed too, and compared with the optical absorption coefficient spectra obtained from photoacoustic spectra.

  16. Absorption-Edge-Modulated Transmission Spectra for Water Contaminant Monitoring

    Science.gov (United States)

    2016-03-31

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9675 Absorption- Edge -Modulated Transmission Spectra for Water Contaminant...ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Absorption- Edge -Modulated Transmission Spectra for Water Contaminant Monitoring...contaminants, within a volume of sampled solution, requires sufficient sensitivity. The present study examines the sensitivity of absorption- edge

  17. Investigation of IR absorption spectra of oral cavity bacteria

    Science.gov (United States)

    Belikov, Andrei V.; Altshuler, Gregory B.; Moroz, Boris T.; Pavlovskaya, Irina V.

    1996-12-01

    The results of comparative investigation for IR and visual absorption spectra of oral cavity bacteria are represented by this paper. There are also shown the main differences in absorption spectra of such pure bacteria cultures as : E- coli, Candida, Staph, Epidermidis, and absorption spectra of bacteria colonies cultured in tooth root canals suspected to harbour several endodontical problems. The results of experimental research targeted to investigate an effect of such combined YAG:Nd and YAG:Cr; Tm; Ho laser parameters like: wavelength, energy density, average power and etc., to oral cavity bacteria deactivation are given finally.

  18. The Effect of Phonon Relaxation Process on Absorption Spectra ...

    African Journals Online (AJOL)

    In this work we study the effect of phonon relaxation process on the absorption spectra using the Green's function technique. The Green's function technique which is widely used in many particle problems is used to solve the Kubo formula which describes the optical absorption process. Finally the configurational diagram is ...

  19. Soft x-ray absorption spectra of ilmenite family.

    Science.gov (United States)

    Agui, A; Mizumaki, M; Saitoh, Y; Matsushita, T; Nakatani, T; Fukaya, A; Torikai, E

    2001-03-01

    We have carried out soft x-ray absorption spectroscopy to study the electronic structure of ilmenite family, such as MnTiO3, FeTiO3, and CoTiO3 at the soft x-ray beamline, BL23SU, at the SPring-8. The Ti and M L2,3 absorption spectra of MTiO3 (M=Mn, Fe, and Co) show spectra of Ti4+ and M2+ electron configurations, respectively. Except the Fe L2,3 spectrum, those spectra were understood within the O(h) symmetry around the transition metal ions. The Fe L3-edge spectrum clearly shows a doublet peak at the L3 edge, which is attributed to Fe2+ state, moreover the very high-resolution the L-edge spectra of transition metals show fine structures. The spectra of those ilmenites are compared.

  20. A Simple Demonstration of Absorption Spectra Using Tungsten Holiday Lights

    Science.gov (United States)

    Birriel, Jennifer J.

    2009-01-01

    In a previous paper submitted to the Demonstrations section (Birriel 2008, "Astronomy Education Review," 7, 147), I discussed using commercially available incandescent light bulbs for the purpose of demonstrating absorption spectra in the classroom or laboratory. This demonstration solved a long-standing problem that many of astronomy instructors…

  1. Qβ measurements with a total absorption detector

    International Nuclear Information System (INIS)

    Shibata, Michihiro; Kawade, Kiyoshi; Shindou, Terumasa; Kojima, Yasuaki; Taniguchi, Akihiro; Kawase, Yoichi; Ichikawa, Shin-ichi

    2003-01-01

    For Q β determination, we have developed a newly total absorption detector that can detect almost all radiation from the radioactive nuclei. The detector is composed of large volume and low background twin BGO scintillation detectors. The estimated efficiency is more than two orders of magnitude larger than those of Ge or Si detectors. The Q β s of some fission products of 235 U were successfully measured using an on-line mass separator for the first time (KUR-ISOL). We have proposed the possibility of determination Q β up to about 10 MeV using the detector without the knowledge of the decay scheme. (author)

  2. Theory of X-ray absorption and emission spectra

    International Nuclear Information System (INIS)

    Mukoyama, Takeshi

    2004-01-01

    Theoretical studies on X-ray absorption and emission spectroscopy are discussed. Simple expressions for X-ray emission rate and X-ray absorption cross section are presented in the dipole approximation. Various atomic models to obtain realistic wave functions and theoretical calculations for X-ray absorption cross sections and X-ray emission rates are described. In the case of molecules and solids, molecular orbital methods for electronic structures and molecular wave functions are discussed. The emphasis is on the procedures to obtain the excited-state and continuum wave functions for molecules and to calculate the multi-center dipole matrix elements. The examples of the calculated X-ray absorption and emission spectra are shown and compared with the experimental results

  3. Resonant photoionization absorption spectra of spherical quantum dots

    CERN Document Server

    Bondarenko, V

    2003-01-01

    We study theoretically the mid-infrared photon absorption spectra due to bound-free transitions of electrons in individual spherical quantum dots. It is established that change of the dot size in one or two atomic layers or/and number of electrons by one or two can change the peak value of the absorption spectra in orders of magnitude and energy of absorbed photons by tens of millielectronvolts. The reason for this is the formation of specific free states, called resonance states. Numerical calculations are performed for quantum dots (QDs) with radius varying up to 200 A, and one to eight electrons occupying the two lowest bound states. It is supposed that realistic QD systems with resonance states would be of much advantage to design novel infrared QD photo-detectors.

  4. Gigahertz-peaked Spectra Pulsars and Thermal Absorption Model

    Energy Technology Data Exchange (ETDEWEB)

    Kijak, J.; Basu, R.; Lewandowski, W.; Rożko, K. [Janusz Gil Institute of Astronomy, University of Zielona Góra, ul. Z. Szafrana 2, PL-65-516 Zielona Góra (Poland); Dembska, M., E-mail: jkijak@astro.ia.uz.zgora.pl [DLR Institute of Space Systems, Robert-Hooke-Str. 7 D-28359 Bremen (Germany)

    2017-05-10

    We present the results of our radio interferometric observations of pulsars at 325 and 610 MHz using the Giant Metrewave Radio Telescope. We used the imaging method to estimate the flux densities of several pulsars at these radio frequencies. The analysis of the shapes of the pulsar spectra allowed us to identify five new gigahertz-peaked spectra (GPS) pulsars. Using the hypothesis that the spectral turnovers are caused by thermal free–free absorption in the interstellar medium, we modeled the spectra of all known objects of this kind. Using the model, we were able to put some observational constraints on the physical parameters of the absorbing matter, which allows us to distinguish between the possible sources of absorption. We also discuss the possible effects of the existence of GPS pulsars on future search surveys, showing that the optimal frequency range for finding such objects would be from a few GHz (for regular GPS sources) to possibly 10 GHz for pulsars and radio magnetars exhibiting very strong absorption.

  5. Optical absorption and scattering spectra of pathological stomach tissues

    Science.gov (United States)

    Giraev, K. M.; Ashurbekov, N. A.; Lakhina, M. A.

    2011-03-01

    Diffuse reflection spectra of biotissues in vivo and transmission and reflection coefficients for biotissues in vitro are measured over 300-800 nm. These data are used to determine the spectral absorption and scattering indices and the scattering anisotropy factor for stomach mucous membranes under normal and various pathological conditions (chronic atrophic and ulcerous defects, malignant neoplasms). The most importan tphysiological (hemodynamic and oxygenation levels) and structural-morphological (scatterer size and density) parameters are also determined. The results of a morphofunctional study correlate well with the optical properties and are consistent with data from a histomorphological analysis of the corresponding tissues.

  6. Total absorption by degenerate critical coupling

    Energy Technology Data Exchange (ETDEWEB)

    Piper, Jessica R., E-mail: jrylan@stanford.edu; Liu, Victor; Fan, Shanhui, E-mail: shanhui@stanford.edu [Ginzton Laboratory, Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States)

    2014-06-23

    We consider a mirror-symmetric resonator with two ports. We show that, when excited from a single port, complete absorption can be achieved through critical coupling to degenerate resonances with opposite symmetry. Moreover, any time two resonances with opposite symmetry are degenerate in frequency and absorption is always significantly enhanced. In contrast, when two resonances with the same symmetry are nearly degenerate, there is no absorption enhancement. We numerically demonstrate these effects using a graphene monolayer on top of a photonic crystal slab, illuminated from a single side in the near-infrared.

  7. Absorption spectra of adenocarcinoma and squamous cell carcinoma cervical tissues

    Science.gov (United States)

    Ivashko, Pavlo; Peresunko, Olexander; Zelinska, Natalia; Alonova, Marina

    2014-08-01

    We studied a methods of assessment of a connective tissue of cervix in terms of specific volume of fibrous component and an optical density of staining of connective tissue fibers in the stroma of squamous cancer and cervix adenocarcinoma. An absorption spectra of blood plasma of the patients suffering from squamous cancer and cervix adenocarcinoma both before the surgery and in postsurgical periods were obtained. Linear dichroism measurements transmittance in polarized light at different orientations of the polarization plane relative to the direction of the dominant orientation in the structure of the sample of biotissues of stroma of squamous cancer and cervix adenocarcinoma were carried. Results of the investigation of the tumor tissues showed that the magnitude of the linear dichroism Δ is insignificant in the researched spectral range λ=280-840 nm and specific regularities in its change observed short-wave ranges.

  8. Infrared absorption spectra of selenate compounds of indium (3)

    International Nuclear Information System (INIS)

    Kharitonov, Yu.Ya.; Kadoshnikova, N.V.; Tananaev, I.V.

    1979-01-01

    Obtained and discussed are infrared absorption spectra (400-4000 cm -1 ) of the following indium selenates: In 2 (SeO 4 ) 3 x5H 2 O, In 2 (SeO 4 ) 3 x9H 2 O, NaIn(SeO 4 ) 2 x6H 2 O, NaIn(SeO 4 ) 2 xH 2 O, MIn(SeO 4 ) 2 x4H 2 O (M=NH 4 , K, Rb), CsIn(SeO 4 ) 2 x2H 2 O, Na 3 In(SeO 4 ) 3 x7H 2 O, MIn(SeO 4 ) 2 (M=NH 4 , Na, K, Rb, Cs), M 2 InOH(SeO 4 ) 2 xyH 2 O (M=NH 4 , Na, K, Rb) and K 2 InOD(SeO 4 ) 2 xyD 2 O

  9. The P K-near edge absorption spectra of phosphates

    Science.gov (United States)

    Franke, R.; Hormes, J.

    1995-12-01

    The X-ray absorption near edge structure (XANES) at the P K-edge in several orthophosphates with various cations, in condensed, and in substituted sodium phosphates have been measured using synchrotron radiation from the ELSA storage ring at the University of Bonn. The measured spectra demonstrate that chemical changes beyond the PO 4- tetrahedra are reflected by energy shifts of the pre-edge and continuum resonances, by the presence of characteristic shoulders and new peaks and by differences in the intensity of the white line. We discuss the energy differences between the white line positions and the corresponding P ls binding energies as a measure of half of the energy gap. The corresponding values correlate with the valence of the cations and the intensity of the white lines. The energy positions of the continuum resonances are discussed on the basis of an empirical bond-length correlation supporting a 1/ r2 - dependence.

  10. Particulate absorption properties in the Red Sea from hyperspectral particulate absorption spectra

    KAUST Repository

    Tiwari, Surya Prakash

    2018-03-16

    This paper aims to describe the variability of particulate absorption properties using a unique hyperspectral dataset collected in the Red Sea as part of the TARA Oceans expedition. The absorption contributions by phytoplankton (aph) and non-algal particles (aNAP) to the total particulate absorption coefficients are determined using a numerical decomposition method (NDM). The NDM is validated by comparing the NDM derived values of aph and aNAP with simulated values of aph and aNAP are found to be in excellent agreement for the selected wavelengths (i.e., 443, 490, 555, and 676nm) with high correlation coefficient (R2), low root mean square error (RMSE), mean relative error (MRE), and with a slope close to unity. Further analyses showed that the total particulate absorption coefficients (i.e., ap(443)average = 0.01995m−1) were dominated by phytoplankton absorption (i.e., aph(443)average = 0.01743m−1) with a smaller contribution by non-algal particles absorption (i.e., aNAP(443)average = 0.002524m−1). The chlorophyll a is computed using the absorption based Line Height Method (LHM). The derived chlorophyll-specific absorption ((a⁎ph = aph(λ)/ChlLH)) showed more variability in the blue part of spectrum as compared to the red part of spectrum representative of the package effect and changes in pigment composition. A new parametrization proposed also enabled the reconstruction of a⁎ph(λ) for the Red Sea. Comparison of derived spectral constants with the spectral constants of existing models showed that our study A(λ) values are consistent with the existing values, despite there is a divergence with the B(λ) values. This study provides valuable information derived from the particulate absorption properties and its spectral variability and this would help us to determine the relationship between the phytoplankton absorption coefficients and chlorophyll a and its host of variables for the Red Sea.

  11. Absorption spectra analysis of hydrated uranium(III) complex chlorides

    Science.gov (United States)

    Karbowiak, M.; Gajek, Z.; Drożdżyński, J.

    2000-11-01

    Absorption spectra of powdered samples of hydrated uranium(III) complex chlorides of the formulas NH 4UCl 4 · 4H 2O and CsUCl 4 · 3H 2O have been recorded at 4.2 K in the 4000-26 000 cm -1 range. The analysis of the spectra enabled the determination of crystal-field parameters and assignment of 83 and 77 crystal-field levels for the tetrahydrate and trihydrate, respectively. The energies of the levels were computed by applying a simplified angular overlap model as well as a semiempirical Hamiltonian representing the combined atomic and crystal-field interactions. Ab initio calculations have enabled the application of a simplified parameterization and the determination of the starting values of the AOM parameters. The received results have proved that the AOM approach can quite well predict both the structure of the ground multiplet and the positions of the crystal-field levels in the 17 000-25 000 cm -1 range, usually obscured by strong f-d bands.

  12. Substitution effects on the absorption spectra of nitrophenolate isomers.

    Science.gov (United States)

    Wanko, Marius; Houmøller, Jørgen; Støchkel, Kristian; Suhr Kirketerp, Maj-Britt; Petersen, Michael Åxman; Nielsen, Mogens Brøndsted; Nielsen, Steen Brøndsted; Rubio, Angel

    2012-10-05

    Charge-transfer excitations highly depend on the electronic coupling between the donor and acceptor groups. Nitrophenolates are simple examples of charge-transfer systems where the degree of coupling differs between ortho, meta and para isomers. Here we report the absorption spectra of the isolated anions in vacuo to avoid the complications of solvent effects. Gas-phase action spectroscopy was done with two different setups, an electrostatic ion storage ring and an accelerator mass spectrometer. The results are interpreted on the basis of CC2 quantum chemical calculations. We identified absorption maxima at 393, 532, and 399 nm for the para, meta, and ortho isomer, respectively, with the charge-transfer transition into the lowest excited singlet state. In the meta isomer, this π-π* transition is strongly redshifted and its oscillator strength reduced, which is related to the pronounced charge-transfer character, as a consequence of the topology of the conjugated π-system. Each isomer's different charge distribution in the ground state leads to a very different solvent shift, which in acetonitrile is bathochromic for the para and ortho, but hypsochromic for the meta isomer.

  13. Linear optical absorption spectra of mesoscopic structures in intense THz fields: Free-particle properties

    DEFF Research Database (Denmark)

    Johnsen, Kristinn; Jauho, Antti-Pekka

    1998-01-01

    We theoretically study the effect of THz radiation on the linear optical absorption spectra of semiconductor structures. A general theoretical framework, based on nonequilibrium Green functions, is formulated and applied to the calculation of linear optical absorption spectrum for several...

  14. Molecular absorption spectra of beryllium, cerium, lanthanum, iron, and platinum salts

    International Nuclear Information System (INIS)

    Daidoji, Hidehiro

    1980-01-01

    The absorption spectra of some salts of beryllium, cerium, lanthanum, iron and platinum in air-acetylene flame were measured in the wavelength range from 200 to 400 nm. A Hitachi 207 type atomic absorption spectrophotometer was used. A deuterium lamp, a home-made continuous radiation lamp and some hollow cathode lamps were used as light sources. The new molecular absorption spectra of cerium, lanthanum and platinum and the absorption spectra due to Be(OH) 2 , LaO, PtH, FeO and FeCl in 200-400 nm region were obtained. Emission spectra of CeO, LaO and FeOH were also obtained. These molecular absorption bands were estimated as absorption errors of maximum 15 times to the sensitivity of each elements in atomic absorption spectrometry. In addition, spectral line interferences of iron were observed in atomic absorption spectrometry of Zn, Cd, Ni, Cu and Cr. (author)

  15. Quantitative photoacoustic microscopy of optical absorption coefficients from acoustic spectra in the optical diffusive regime.

    Science.gov (United States)

    Guo, Zijian; Favazza, Christopher; Garcia-Uribe, Alejandro; Wang, Lihong V

    2012-06-01

    Photoacoustic (PA) microscopy (PAM) can image optical absorption contrast with ultrasonic spatial resolution in the optical diffusive regime. Conventionally, accurate quantification in PAM requires knowledge of the optical fluence attenuation, acoustic pressure attenuation, and detection bandwidth. We circumvent this requirement by quantifying the optical absorption coefficients from the acoustic spectra of PA signals acquired at multiple optical wavelengths. With the acoustic spectral method, the absorption coefficients of an oxygenated bovine blood phantom at 560, 565, 570, and 575 nm were quantified with errors of <3%. We also quantified the total hemoglobin concentration and hemoglobin oxygen saturation in a live mouse. Compared with the conventional amplitude method, the acoustic spectral method provides greater quantification accuracy in the optical diffusive regime. The limitations of the acoustic spectral method was also discussed.

  16. The TApIR experiment. IR absorption spectra of liquid hydrogen isotopologues

    International Nuclear Information System (INIS)

    Groessle, Robin

    2015-01-01

    The scope of the thesis is the infrared absorption spectroscopy of liquid hydrogen isotopologues with the tritium absorption infrared spectroscopy (TApIR) experiment at the tritium laboratory Karlsruhe (TLK). The calibration process from the sample preparation to the reference measurements are described. A further issue is the classical evaluation of FTIR absorption spectra and the extension using the rolling circle filter (RCF) including the effects on statistical and systematical errors. The impact of thermal and nuclear spin temperature on the IR absorption spectra is discussed. An empirical based modeling for the IR absorption spectra of liquid hydrogen isotopologues is performed.

  17. Infrared absorption spectra of various doping states in cuprate superconductors

    International Nuclear Information System (INIS)

    Yonemitsu, K.; Bishop, A.R.; Lorenzana, J.

    1992-01-01

    Doping states in a two-dimensional three-band extended Peierls-Hubbard model was investigated within inhomogeneous Hartree-Fock and random phase approximation. They are very sensitive to small changes of interaction parameters and their distinct vibrational and optical absorption spectra can be used to identify different doping states. For electronic parameters relevant to cuprate superconductors, as intersite electron-phonon interaction strength increases, the doping state changes from a Zhang-Rice state to a covalent molecular singlet state accompanied by local quenching of the Cu magnetic moment and large local lattice distortion in an otherwise undistorted antiferromagnetic background. In a region where both intersite electron-phonon interaction and on-site electron-electron repulsion are large, we obtain new stable global phases including a bond-order-wave state and a mixed state of spin-Peierls bonds and antiferromagnetic Cu spins, as well as many metastable states. Doping in the bond-order-wave region induces separation of spin and charge. 9 refs

  18. Computer simulation of molecular absorption spectra for asymmetric top molecules

    International Nuclear Information System (INIS)

    Bende, A.; Tosa, V.; Cosma, V.

    2001-01-01

    The effective Hamiltonian formalism has been used to develop a model for infrared multiple-photon absorption (IRMPA) process in asymmetric top molecules. Assuming a collisionless regime, the interaction between the molecule and laser field can be described by the time-dependent Schroedinger equation. By using the rotating wave approximation and Laplace transformation, the time-dependent problem reduces to a time-independent eigen problem for an effective Hamiltonian which can be solved only numerically for a real vibrational-rotational structure of polyatomic molecule. The vibrational-rotational structure is assumed to be an anharmonic oscillator coupled to an asymmetric rigid rotor. The main assumptions taken into account for this model are the following: (1) the excitation is coherent, i.e. the collision (if present during the laser pulse) does not influence the excitation; (2) the excitation starts from the ground state and is near resonant to a normal mode, thus, the rotating wave approximation can be applied; (3) after absorbing N photons the vibrational energy of the excited mode leak into a quasicontinuum; (4) the thermal population of the ground state is given by the Maxwell-Boltzmann distribution law. The energy levels of the asymmetric top molecules cannot be represented by an explicit formula analogous to that for the symmetric top, according to quantum mechanics, but we can consider it a deviation from the prolate or oblate case of the symmetric top, and we can find in the same manner the selection rules of the asymmetric case using the selection rules for the symmetric case. The infrared bands of asymmetric top molecules are not resolved, but if the dispersion used is not too small, so that the envelopes of the bands can be distinguished from simple maxima, it is possible to draw conclusions as to the type of the bands. In this case, the simulation of the absorption spectra can give us some important information about the types of these bands. In

  19. Recommendations for the presentation of infrared absorption spectra in data collections condensed phases

    CERN Document Server

    Becker, E D

    2013-01-01

    Recommendations for the Presentation of Infrared Absorption Spectra in Data Collections-A. Condensed Phases presents the recommendations related to the infrared spectra of condensed phase materials that are proposed for permanent retention in data collections. These recommendations are based on two reports published by the Coblentz Society. This book emphasizes the three levels of quality evaluation for infrared spectra as designated by the Coblentz Society, including critically defined physical data, research quality analytical spectra, and approved analytical spectra. This text discusses the

  20. A study of luminescence and absorption spectra of GaP

    International Nuclear Information System (INIS)

    Mansour, H.M.M.; Abdel Wahab, S.M.

    1994-08-01

    Experimental luminescence and absorption spectra of GaP at room temperature are presented. A theoretical analysis has been performed on the luminescence and absorption spectra in GaP. The experimental data are in good agreement with the theoretical results. (author). 18 refs, 8 figs

  1. Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters using Density Functional Theory

    Science.gov (United States)

    2017-05-05

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--17-9724 Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters...TELEPHONE NUMBER (include area code) b. ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Equilibrium Structures and Absorption...and electronic excited-state absorption spectra for eqilibrium structures of SixOy molecular clusters using density function theory (DFT) and time

  2. Fourier Transform and Photoacoustic Absorption Spectra of Ethylene within 6035 6210 cm-1: Comparative Measurements

    International Nuclear Information System (INIS)

    Kapitanov, V.A.; Solodov, A.M.; Petrova, T.M.; Ponomarev, Y.N.

    2010-01-01

    Measurements of ethylene absorption spectra with Fourier Transform (FT) and Photoacoustic (PA) spectrometers within 6035-6210 cm -1 are described. The methodology used for building the frequency scale for both spectrometers is presented. The methane absorption spectrum, included into the HITRAN database, was used in both cases to calibrate the frequency scale. Ethylene absorption spectra were obtained with the two recording methods; a coincidence of the measured line center positions was obtained with an accuracy of 0.0005 cm -1

  3. COLORED DISSOLVED ORGANIC MATTER (CDOM) CHARACTERIZATION BY ABSORPTION AND FLUORESCENCE SPECTRA

    OpenAIRE

    Goncalves Araujo, Rafael; Ramirez-Perez, Marta; Kraberg, Alexandra; Piera, Jaume; Bracher, Astrid

    2014-01-01

    Colored dissolved organic matter (CDOM) absorption and fluorescence spectra were analyzed from samples collected in the Lena River Delta region (Siberia, Russia; summer-2013) and in the Alfacs Bay (Ebro River Delta, Spain; summer-2013/winter-2014) in order to use optical measurements to infer loading and origin of CDOM. Absorbance spectra and Excitation-Emission matrices (EEMs) were obtained with a HORIBA Aqualog® spectrofluorometer. CDOM absorption at 443nm (a443) and terrestrial absorption ...

  4. Theoretical UV absorption spectra of hydrodynamically escaping O2/CO2-rich exoplanetary atmospheres

    International Nuclear Information System (INIS)

    Gronoff, G.; Mertens, C. J.; Norman, R. B.; Maggiolo, R.; Wedlund, C. Simon; Bell, J.; Bernard, D.; Parkinson, C. J.; Vidal-Madjar, A.

    2014-01-01

    Characterizing Earth- and Venus-like exoplanets' atmospheres to determine if they are habitable and how they are evolving (e.g., equilibrium or strong erosion) is a challenge. For that endeavor, a key element is the retrieval of the exospheric temperature, which is a marker of some of the processes occurring in the lower layers and controls a large part of the atmospheric escape. We describe a method to determine the exospheric temperature of an O 2 - and/or CO 2 -rich transiting exoplanet, and we simulate the respective spectra of such a planet in hydrostatic equilibrium and hydrodynamic escape. The observation of hydrodynamically escaping atmospheres in young planets may help constrain and improve our understanding of the evolution of the solar system's terrestrial planets' atmospheres. We use the dependency of the absorption spectra of the O 2 and CO 2 molecules on the temperature to estimate the temperature independently of the total absorption of the planet. Combining two observables (two parts of the UV spectra that have a different temperature dependency) with the model, we are able to determine the thermospheric density profile and temperature. If the slope of the density profile is inconsistent with the temperature, then we infer the hydrodynamic escape. We address the question of the possible biases in the application of the method to future observations, and we show that the flare activity should be cautiously monitored to avoid large biases.

  5. Urbach tails in the absorption spectra of semiconducting molybdenum-borate glasses

    International Nuclear Information System (INIS)

    Jamel Basha Adlan, M.; Wan Yusri Wan Yusuff; Tan, C.W.; Yam, F.K.

    1991-01-01

    The absorption curve of many amorphous compound semiconductors may be divided into three regions: (1) the high absorption region (α(w)≥10 4 cm -1 ), (2) an exponential region (1cm -1 ≤(w)≤10 4 cm -1 ) which obeys Urbach's rule and (3) a weak absorption tail (α(w)≤1cm -1 ). In this paper we will present the absorption edge of binary Molybdenum-Borate glasses at the exponential region of the spectra

  6. Identification of Metal Absorption Lines on Quasar Spectra of SDSS ...

    Indian Academy of Sciences (India)

    . Baise 533000, China. 2Guangdong University of Technology, Guangzhou 510006, China. 3Centre for Astrophysics, Guangzhou University, Guangzhou 510006, China. ∗ e-mail: cysu@gdut.edu.cn. Abstract. Absorption lines are an important ...

  7. Photoluminescence and absorption spectra of various common TL phosphors - interpretation of TL mechanisms

    International Nuclear Information System (INIS)

    Nagpal, J.S.

    1980-01-01

    Photoluminescence and absorption spectra of TL phosphors TLD-100, CaF 2 :Dy, CaSO 4 :Dy(0.05%wt), CaSO 4 :Tm(0.05%wt) and Mg 2 SiO 4 :Tb have been measured. The absorption spectra are typical of RE 2+ in rare earth doped irradiated phosphors. On heating RE 2+ yields RE 3+ and emission from the excited states of RE 3+ is observed. (author)

  8. Effect of absorption discontinuity on neutron spectra of water assemblies poisoned with non-1/V absorbers

    International Nuclear Information System (INIS)

    Gupta, I.J.; Trikha, S.K.

    1977-01-01

    Calculations are presented of the diffusion of thermal neutrons (2.5 x 10 -4 to 7 x 10 -1 eV) across an absorption discontinuity in a water assembly, consisting of pure water on one side and aqueous solutions of three different non-1/V absorbers on the other, which were obtained by solving the Boltzmann transport equation in the diffusion approximation using the multigroup formalism. The gradual appearance and disappearance of the depletion region in the neutron spectra (caused by the resonance absorption peaks at energies 0.096 and 0.179 eV for samarium and cadmium respectively), as one moves from the pure water assembly to the poisoned water assembly and vice versa, have also been studied. The minimum concentrations of Sm and Cd atoms in water for which the depletion region in the spectra just starts building up are found to be 60 x 10 18 Sm atom cm -3 and 125 x 10 18 Cd atom cm -3 respectively. However no such depletion region is observed in gadolinium-poisoned water assembly. At the boundary, the equilibrium neutron distribution gets disturbed and is re-established to the equilibrium distribution of the second medium at some distance from the interface. The diffusion lengths so calculated from the total neutron density curves are in good agreement with the experimental results of Goddard and Johnson (Nucl. Sci. Eng.; 37:127 (1969)) at various concentrations of Gd and Cd atoms in water. (author)

  9. Absorption spectra of ammonia near 1 mu m

    Czech Academy of Sciences Publication Activity Database

    Barton, E. J.; Polyansky, O. L.; Yurchenko, S. N.; Tennyson, J.; Civiš, Svatopluk; Ferus, Martin; Hargreaves, R.; Ovsyannikov, R. I.; Kyuberis, A. A.; Zobov, N. F.; Béguier, S.; Campargue, A.

    2017-01-01

    Roč. 203, DEC 2017 (2017), s. 392-397 ISSN 0022-4073 EU Projects: European Commission(XE) 267219 - EXOMOL Grant - others:RFBR(RU) 16-32-00244 Institutional support: RVO:61388955 Keywords : room temperature * ammonia * absorption intensities * FTIR spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 2.419, year: 2016

  10. Invisible structures in the X-ray absorption spectra of actinides

    NARCIS (Netherlands)

    Kvashnina, Kristina O.; De Groot, Frank M F

    The X-ray absorption spectra of actinides are discussed with an emphasis on the fundamental effects that influence their spectral shape, including atomic multiplet theory, charge transfer theory and crystal field theory. Many actinide spectra consist of a single peak and it is shown that the use of

  11. Optical absorption spectra of linear and cyclic thiophenes--selection rules manifestation

    International Nuclear Information System (INIS)

    Bednarz, Mariusz; Reineker, Peter; Mena-Osteritz, Elena; Baeuerle, Peter

    2004-01-01

    We theoretically study the size-dependent relation between absorption spectra of thiophene-based oligomers and the corresponding cyclothiophenes. In our approach based on a Frenkel exciton Hamiltonian, we demonstrate that the geometry and selection rules determine the observed relations between the spectra

  12. Absorption Spectra Of Rbcl:Yb Rbbr:Yb And Rbi:Yb Crystals ...

    African Journals Online (AJOL)

    Single crystals of rubidium chloride, bromide and iodide were doped with substitutional divalent ytterbium, Yb ions, by heating them in ytterbium atmosphere. The absorption spectra of the Yb doped crystals were measured at room and liquid nitrogen temperatures. The spectra were found to consist of intense broad ...

  13. Absorption in the spectra of quasi stellar objects and BL Lac objects

    International Nuclear Information System (INIS)

    Perry, J.J.; Burbidge, E.M.; Burbidge, G.R.

    1978-06-01

    An extensive review is given of the observations of absorption in the spectra of QSOs and BL Lac objects. In Table Ia we summarize all of the information available up to May 1, 1978 on objects which show absorption. Following discussion of the observations in Section II, possible interpretations are critically discussed. (orig.) [de

  14. SPECTROPHOTOMETRY OF HEMOGLOBIN - ABSORPTION-SPECTRA OF RAT OXYHEMOGLOBIN, DEOXYHEMOGLOBIN, CARBOXYHEMOGLOBIN, AND METHEMOGLOBIN

    NARCIS (Netherlands)

    ZIJLSTRA, WG; BUURSMA, A; FALKE, HE; CATSBURG, JF

    The absorptivity at 540 nm of methemoglobincyanide from rat blood was determined on the basis of iron and found to be equal to the established value for human methemoglobincyanide (11,01/mmol/cm). On this basis the absorption spectra of the common derivatives were determined for rat hemoglobin.

  15. Spectrophotometry of hemoglobin : Absorption spectra of bovine oxyhemoglobin, deoxyhemoglobin, carboxyhemoglobin, and methemoglobin

    NARCIS (Netherlands)

    Zijlstra, WG; Buursma, A

    1997-01-01

    The absorptivity at 540 nm of bovine hemiglobincyanide (cyanmethemoglobin) was determined on the basis of the iron content and found to be equal to the established value for human hemiglobincyanide (11.0 L . mmol(-1).cm(-1)). On this basis the absorption spectra of the common derivatives were

  16. Particulate absorption properties in the Red Sea from hyperspectral particulate absorption spectra

    KAUST Repository

    Tiwari, Surya Prakash; Zarokanellos, Nikolaos; Kheireddine, Malika; Shanmugam, Palanisamy; Jones, Burton

    2018-01-01

    This paper aims to describe the variability of particulate absorption properties using a unique hyperspectral dataset collected in the Red Sea as part of the TARA Oceans expedition. The absorption contributions by phytoplankton (aph) and non

  17. The effects of solvents and structure on the electronic absorption spectra of the isomeric pyridine carboxylic acid N-oxides

    Directory of Open Access Journals (Sweden)

    Drmanić Saša Ž.

    2013-01-01

    Full Text Available The ultraviolet absorption spectra of the carboxyl group of three isomeric pyridine carboxylic acids N-oxides (picolinic acid N-oxide, nicotinic acid N-oxide and isonicotinic acid N-oxide were determined in fourteen solvents in the wavelength range from 200 to 400 nm. The position of the absorption maxima (λmax of the examined acids showed that the ultraviolet absorption maximum wavelengths of picolinic acid N-oxide are the shortest, and those of isonicotinic acid N-oxide acid are the longest. In order to analyze the solvent effect on the obtained absorption spectra, the ultraviolet absorption frequencies of the electronic transitions in the carboxylic group of the examined acids were correlated using a total solvatochromic equation of the form max = v0 + sπ + aα+ bβ, where υmax is the absorption frequency (1/λmax, p is a measure of the solvent polarity, β represents the scale of solvent hydrogen bond acceptor basicities and α represent the scale of solvent hydrogen bond donor acidities. The correlation of the spectroscopic data was carried out by means of multiple linear regression analysis. The solvent effects on the ultraviolet absorption maximums of the examined acids were discussed.

  18. Electronic and oscillation absorption spectra of blood plamsa at surgical diseases of thyroid gland

    Science.gov (United States)

    Guminetskiy, S. G.; Motrich, A. V.; Poliansky, I. Y.; Hyrla, Ya. V.

    2012-01-01

    The results of investigating the absorption spectra of blood plasma in the visible and infrared parts of spectra obtained using the techniques of spherical photometer and spectrophotometric complex "Specord IR75" are presented. The possibility of using these spectra for diagnoses the cases of diffuse toxic goiter and nodular goiter and control of treatment process in postsurgical period in the cases of thyroid gland surgery is estimated.

  19. Faraday effect and λ-modulation absorption spectra of GaP

    International Nuclear Information System (INIS)

    Petkova, P N; Dimov, T N; Iliev, I A

    2007-01-01

    There are presented the absorption optical spectra of GaP measured by λ-modulation method at room temperature in the spectral region from 505 nm to 700 nm. It is not possible even by λ-modulation to be registered at room temperature the wave bands due to the exciton-phonon interaction. The absorption spectra of GaP carried out by a λ-modulation can be separated exactly in the spectral parts as follows: the transmittance region where the absorption is too slightly expressed; the region determined by the phonon-assisted indirect transitions; the region of the interband absorption. The purpose of Faraday rotation measurements is to establish the influence of the exciton-phonon interaction on the magneto-optical effect. The magneto-optical effect has been investigated by a φ-modulation. The spectral dependence of dn/dλ in the transmittance region is determined by the φ-modulated spectra

  20. Carbon dioxide laser absorption spectra of toxic industrial compounds

    International Nuclear Information System (INIS)

    Loper, G.L.; Sasaki, G.R.; Stamps, M.A.

    1982-01-01

    CO 2 laser absorption cross-section data are reported for acrolein, styrene, ethyl acrylate, trichloroethylene, vinyl bromide, and vinylidene chloride. These data indicate that sub parts per billion level, interference-free detection limits should be possible for these compounds by the CO 2 laser photoacoustic technique. Photoacoustic detectabilities below 40 ppb should be possible for these compounds in the presence of ambient air concentrations of water vapor and other anticipated interferences. These compounds are also found not to be important inerference in the detection of toxic hydrazine-based rocket fuels by CO 2 laser spectroscopic techniques

  1. $\\beta$-decay studies using total-absorption spectroscopy

    CERN Document Server

    Algora, A; García-Borge, M J; Cano-Ott, D; Collatz, R; Courtin, S; Dessagne, P; Fraile-Prieto, L M; Gadea, A; Gelletly, W; Hellström, M; Janas, Z; Jungclaus, A; Kirchner, R; Karny, M; Le Scornet, G; Miehé, C; Maréchal, F; Moroz, F; Nacher, E; Poirier, E; Roeckl, E; Rubio, B; Rykaczewski, K; Taín, J L; Tengblad, O; Wittmann, V

    2004-01-01

    $\\beta$-decay experiments are a primary source of information for nuclear-structure studies and at the same time complementary to in- beam investigations of nuclei far from stability. Although both types of experiment are mainly based on $\\gamma$-ray spectroscopy, they face different experimental problems. The so-called " Pandemonium effect " is a critical problem in $\\beta$-decay if we are to test theoretically calculated transition probabilities. In this contribution we will present a solution to this problem using total absorption spectroscopy methods. We will also present some examples of experiments carried out with the Total Absorption Spectrometer (TAS) at GSI and describe a new device LUCRECIA recently installed at CERN.

  2. Monitoring the variability of intrinsic absorption lines in quasar spectra , ,

    International Nuclear Information System (INIS)

    Misawa, Toru; Charlton, Jane C.; Eracleous, Michael

    2014-01-01

    We have monitored 12 intrinsic narrow absorption lines (NALs) in five quasars and seven mini-broad absorption lines (mini-BALs) in six quasars for a period of 4-12 yr (1-3.5 yr in the quasar rest-frame). We present the observational data and the conclusions that follow immediately from them, as a prelude to a more detailed analysis. We found clear variability in the equivalent widths (EWs) of the mini-BAL systems but no easily discernible changes in their profiles. We did not detect any variability in the NAL systems or in narrow components that are often located at the center of mini-BAL profiles. Variations in mini-BAL EWs are larger at longer time intervals, reminiscent of the trend seen in variable BALs. If we assume that the observed variations result from changes in the ionization state of the mini-BAL gas, we infer lower limits to the gas density ∼10 3 -10 5 cm –3 and upper limits on the distance of the absorbers from the central engine of the order of a few kiloparsecs. Motivated by the observed variability properties, we suggest that mini-BALs can vary because of fluctuations of the ionizing continuum or changes in partial coverage while NALs can vary primarily because of changes in partial coverage.

  3. Absorption spectra and speciation of plutonium(VI) with phosphate

    Energy Technology Data Exchange (ETDEWEB)

    Weger, H.T.; Reed, D.

    1996-02-01

    Plutonium(VI)-phosphate species in aqueous solution, at pH < 2.4, formed two species: PuO{sub 2}H{sub 2}PO{sub 4}{sup +} (characterized by an 835 nm absorption band) and the solid phase PuO{sub 2}(H{sub 2}PO{sub 4}){sub 2}. The stability constant {beta} for the PuO{sub 2}H{sub 2}PO{sub 4}{sup +} species was determined to be log {beta} = 2.1 {+-} 0.1 (ionic strength = 0.6--0.9 M) and log {beta}{sup T} = 2.6 {+-} 0.15 (zero ionic strength). Four Pu(VI)-phosphate species (absorption bands at 842, 846, 857, and 866 nm) formed at pH = 2.4 to 12.2 and are characterized by polynuclear behavior, the formation of precipitates, and colloidal properties. The 842 and 846 nm species are believed to be [PuO{sub 2}(HPO{sub 4}){sub m}]{sub n} and [PuO{sub 2}(NaPO{sub 4}){sub m}]{sub n}. The 857 and 866 nm species area as yet unidentified. The speciation of plutonium with phosphate is of interest to radionuclide migration studies because phosphate is present in many groundwaters and may be used as an actinide getter in nuclear waste disposal. An actinide getter is a complexing agent that forms insoluble phases with actinides, thereby reducing their migration.

  4. Terahertz absorption spectra of commonly used antimalarial drugs

    Science.gov (United States)

    Bawuah, Prince; Zeitler, J. Axel; Ketolainen, Jarkko; Peiponen, Kai-Erik

    2018-03-01

    Terahertz (THz) spectra from the pure forms [i.e. the active pharmaceutical ingredients (APIs)] of four commonly used antimalarial drugs are reported. The well-defined spectral fingerprints obtained for these APIs in the spectral range of 0.1 THz-3 THz show the sensitivity of the THz time-domain spectroscopic (THz-TDS) method for screening antimalarial drugs. For identification purpose, two commercially available antimalarial tablets were detected. Clear spectral fingerprints of the APIs in the antimalarial tablets were obtained even amidst the several types of excipients present in the tablets. This observation further proves the high sensitivity of the THz techniques in tracking the presence or absence of API in a pharmaceutical tablet. We envisage that the spectral data obtained for these drugs can contribute to a spectroscopic database in the far infrared spectral region and hence support the modelling of THz sensing to differentiate between genuine and counterfeit antimalarial tablets.

  5. Terahertz absorption spectra of commonly used antimalarial drugs

    Science.gov (United States)

    Bawuah, Prince; Zeitler, J. Axel; Ketolainen, Jarkko; Peiponen, Kai-Erik

    2018-06-01

    Terahertz (THz) spectra from the pure forms [i.e. the active pharmaceutical ingredients (APIs)] of four commonly used antimalarial drugs are reported. The well-defined spectral fingerprints obtained for these APIs in the spectral range of 0.1 THz-3 THz show the sensitivity of the THz time-domain spectroscopic (THz-TDS) method for screening antimalarial drugs. For identification purpose, two commercially available antimalarial tablets were detected. Clear spectral fingerprints of the APIs in the antimalarial tablets were obtained even amidst the several types of excipients present in the tablets. This observation further proves the high sensitivity of the THz techniques in tracking the presence or absence of API in a pharmaceutical tablet. We envisage that the spectral data obtained for these drugs can contribute to a spectroscopic database in the far infrared spectral region and hence support the modelling of THz sensing to differentiate between genuine and counterfeit antimalarial tablets.

  6. Multiplate ionization total absorption spectrometer with a compressed gas

    International Nuclear Information System (INIS)

    Baskakov, V.I.; Dolgoshein, B.A.; Kantserov, V.A.

    1978-01-01

    The characteristics of a multiplate total absorption spectrometer working with the compressed xenon (up to 25 atm) containing up to 23 radiation lengths of matter are studied. The dependence of the spectrometer energy resolution on the detecting matter density, on the material and thickness of the absorber plates has been studied. The ability of the spectrometer with a tungsten absorber to select hadrons and electrons with P=6 GeV/c by total energy release and characteristics of the cascade longitudinal development has been also studied. The gas spectrometer as it is shown differs quite slightly from the similar spectrometer with liquid argon as for its time resolution it is much better

  7. Absorption spectra of ammonia near 1 μm

    Science.gov (United States)

    Barton, Emma J.; Polyansky, Oleg L.; Yurchenko, Sergei. N.; Tennyson, Jonathan; Civiš, S.; Ferus, M.; Hargreaves, R.; Ovsyannikov, R. I.; Kyuberis, A. A.; Zobov, N. F.; Béguier, S.; Campargue, A.

    2017-12-01

    An ammonia absorption spectrum recorded at room temperature in the region 8800-10,400 cm-1 is analysed using a variational line list, BYTe, and ground state energies determined using the MARVEL procedure. BYTe is used as a starting point to initialise assignments by combination differences and the method of branches. Assignments are presented for the region 9400-9850 cm-1. 642 lines are assigned to 6 previously unobserved vibrational bands, (2v1 + 2 v42) ±, (2v1 + v31) ± and (v1 + v31 + 2 v42) ±, leading to 428 new energy levels with 208 confirmed by combination differences. A recently calculated purely ab initio NH3 PES is also used to calculate rovibrational energy levels. Comparison with assigned levels shows better agreement between observed and calculated levels than for BYTe for higher vibrational bands.

  8. Effects of UV radiation on the UV-VIS absorption spectra of the EAGLE's medium components

    International Nuclear Information System (INIS)

    Bollmann, G.; Redmann, K.

    1990-01-01

    The impact of ultraviolet light on uv/vis absorption spectra of selected individual components of the cell breeding medium according to Eagle (MEM) was investigated. The strongest alterations of light absorption were detected in L-phenylalanin, L-tyrosin and L-tryptophane. Thus, the absorption behaviour of the Eagle (MEM) medium changed post radiationem may be attributed to spectrophotometric alterations of absorption in aromatic amino acids. The results are discussed with regard to the effect on the surface charge of erythrocytes. (author)

  9. Continuous registration of optical absorption spectra of periodically produced solvated electrons

    International Nuclear Information System (INIS)

    Krebs, P.

    1975-01-01

    Absorption spectra of unstable intermediates, such as solvated electrons, were usually taken point by point, recording the time-dependent light absorption after their production by a flash. The experimental arrangement for continuous recording of the spectra consists of a conventional one beam spectral photometer with a stabilized white light source, a monochromator, and a light detector. By periodic production of light absorbing intermediates such as solvated electrons, e.g., by ac uv light, a small ac signal is modulated on the light detector output which after amplification can be continuously recorded as a function of wavelength. This method allows the detection of absorption spectra when disturbances from the outside provide a signal-to-noise ratio smaller than 1

  10. VARIABILITY OF WATER AND OXYGEN ABSORPTION BANDS IN THE DISK-INTEGRATED SPECTRA OF EARTH

    International Nuclear Information System (INIS)

    Fujii, Yuka; Suto, Yasushi; Turner, Edwin L.

    2013-01-01

    We study the variability of major atmospheric absorption features in the disk-integrated spectra of Earth with future application to Earth-analogs in mind, concentrating on the diurnal timescale. We first analyze observations of Earth provided by the EPOXI mission, and find 5%-20% fractional variation of the absorption depths of H 2 O and O 2 bands, two molecules that have major signatures in the observed range. From a correlation analysis with the cloud map data from the Earth Observing Satellite (EOS), we find that their variation pattern is primarily due to the uneven cloud cover distribution. In order to account for the observed variation quantitatively, we consider a simple opaque cloud model, which assumes that the clouds totally block the spectral influence of the atmosphere below the cloud layer, equivalent to assuming that the incident light is completely scattered at the cloud top level. The model is reasonably successful, and reproduces the EPOXI data from the pixel-level EOS cloud/water vapor data. A difference in the diurnal variability patterns of H 2 O and O 2 bands is ascribed to the differing vertical and horizontal distribution of those molecular species in the atmosphere. On Earth, the inhomogeneous distribution of atmospheric water vapor is due to the existence of its exchange with liquid and solid phases of H 2 O on the planet's surface on a timescale short compared with atmospheric mixing times. If such differences in variability patterns were detected in spectra of Earth-analogs, it would provide the information on the inhomogeneous composition of their atmospheres.

  11. Source brightness fluctuation correction of solar absorption fourier transform mid infrared spectra

    Directory of Open Access Journals (Sweden)

    T. Ridder

    2011-06-01

    Full Text Available The precision and accuracy of trace gas observations using solar absorption Fourier Transform infrared spectrometry depend on the stability of the light source. Fluctuations in the source brightness, however, cannot always be avoided. Current correction schemes, which calculate a corrected interferogram as the ratio of the raw DC interferogram and a smoothed DC interferogram, are applicable only to near infrared measurements. Spectra in the mid infrared spectral region below 2000 cm−1 are generally considered uncorrectable, if they are measured with a MCT detector. Such measurements introduce an unknown offset to MCT interferograms, which prevents the established source brightness fluctuation correction. This problem can be overcome by a determination of the offset using the modulation efficiency of the instrument. With known modulation efficiency the offset can be calculated, and the source brightness correction can be performed on the basis of offset-corrected interferograms. We present a source brightness fluctuation correction method which performs the smoothing of the raw DC interferogram in the interferogram domain by an application of a running mean instead of high-pass filtering the corresponding spectrum after Fourier transformation of the raw DC interferogram. This smoothing can be performed with the onboard software of commercial instruments. The improvement of MCT spectra and subsequent ozone profile and total column retrievals is demonstrated. Application to InSb interferograms in the near infrared spectral region proves the equivalence with the established correction scheme.

  12. Media effects on the optical absorption spectra of silver clusters embedded in rara gas matrices

    International Nuclear Information System (INIS)

    Fedrigo, S.; Harbich, W.; Buttet, J.

    1993-01-01

    The optical absorption of small mass selected Ag n -clusters (n=7, 11, 15, 21) embedded in solid Ar, Kr and Xe has been measured. The absorption spectra show 1 to 3 major peaks between 3 and 4.5 eV, depending on the cluster size. Changing the matrix gas Ar→Kr→Xe induces a redshift which is comparable for all sizes studied and does not affect the main structure of the absorption spectra. We propose a scheme to estimate the gas phase value of the absorption energies which is in fair agreement with an estimation obtained by a simple model based on a Drude metal. (author). 10 refs, 2 figs

  13. Rich magneto-absorption spectra of AAB-stacked trilayer graphene.

    Science.gov (United States)

    Do, Thi-Nga; Shih, Po-Hsin; Chang, Cheng-Peng; Lin, Chiun-Yan; Lin, Ming-Fa

    2016-06-29

    A generalized tight-binding model is developed to investigate the feature-rich magneto-optical properties of AAB-stacked trilayer graphene. Three intragroup and six intergroup inter-Landau-level (inter-LL) optical excitations largely enrich magneto-absorption peaks. In general, the former are much higher than the latter, depending on the phases and amplitudes of LL wavefunctions. The absorption spectra exhibit single- or twin-peak structures which are determined by quantum modes, LL energy spectra and Fermion distribution. The splitting LLs, with different localization centers (2/6 and 4/6 positions in a unit cell), can generate very distinct absorption spectra. There exist extra single peaks because of LL anti-crossings. AAB, AAA, ABA, and ABC stackings considerably differ from one another in terms of the inter-LL category, frequency, intensity, and structure of absorption peaks. The main characteristics of LL wavefunctions and energy spectra and the Fermi-Dirac function are responsible for the configuration-enriched magneto-optical spectra.

  14. Impurities in semiconductors: total energy and infrared absorption calculations

    International Nuclear Information System (INIS)

    Yndurain, F.

    1987-01-01

    A new method to calculate the electronic structure of infinite nonperiodic system is discussed. The calculations are performed using atomic pseudopotentials and a basis of atomic Gaussiam wave functions. The Hartree-Fock self consistent equations are solved in the cluster-Bethe lattice system. Electron correlation is partially included in second order pertubation approximation. The formalism is applied to hydrogenated amorphous silicon. Total energy calculations of finite clusters of silicon atom in the presence of impurities, are also presented. The results show how atomic oxygen breaks the covalent silicon silicon bond forming a local configuration similar to that of SiO 2 . Calculations of the infrared absorption due to the presence of atomic oxygen in cristalline silicon are presented. The Born Hamiltonian to calculate the vibrational modes of the system and a simplied model to describe the infrared absorption mechanism are used. The interstitial and the the substitutional cases are considered and analysed. The position of the main infrared absorption peak, their intensities and their isotope shifts are calculated. The results are satisfactory agreement with the available data. (author) [pt

  15. Temperature dependence of absorption spectra of P-type GaP

    International Nuclear Information System (INIS)

    Mounir, M.; Balloomal, L.S.

    1985-10-01

    The theoretical analysis of the optical absorption due to band-impurity (impurity-band) electron transitions involving deep impurity levels in semi-conductors is considered. Also the data of the experimental absorption spectra of GaP were performed at room temperature and the results were found to be in agreement with the theoretical results if the electron-phonon interaction is taken into consideration. (author)

  16. Automated generation and ensemble-learned matching of X-ray absorption spectra

    Science.gov (United States)

    Zheng, Chen; Mathew, Kiran; Chen, Chi; Chen, Yiming; Tang, Hanmei; Dozier, Alan; Kas, Joshua J.; Vila, Fernando D.; Rehr, John J.; Piper, Louis F. J.; Persson, Kristin A.; Ong, Shyue Ping

    2018-03-01

    X-ray absorption spectroscopy (XAS) is a widely used materials characterization technique to determine oxidation states, coordination environment, and other local atomic structure information. Analysis of XAS relies on comparison of measured spectra to reliable reference spectra. However, existing databases of XAS spectra are highly limited both in terms of the number of reference spectra available as well as the breadth of chemistry coverage. In this work, we report the development of XASdb, a large database of computed reference XAS, and an Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for the matching of spectra. XASdb currently hosts more than 800,000 K-edge X-ray absorption near-edge spectra (XANES) for over 40,000 materials from the open-science Materials Project database. We discuss a high-throughput automation framework for FEFF calculations, built on robust, rigorously benchmarked parameters. FEFF is a computer program uses a real-space Green's function approach to calculate X-ray absorption spectra. We will demonstrate that the ELSIE algorithm, which combines 33 weak "learners" comprising a set of preprocessing steps and a similarity metric, can achieve up to 84.2% accuracy in identifying the correct oxidation state and coordination environment of a test set of 19 K-edge XANES spectra encompassing a diverse range of chemistries and crystal structures. The XASdb with the ELSIE algorithm has been integrated into a web application in the Materials Project, providing an important new public resource for the analysis of XAS to all materials researchers. Finally, the ELSIE algorithm itself has been made available as part of veidt, an open source machine-learning library for materials science.

  17. XMM-Newton Survey of Local O VII Absorption Lines in the Spectra of Galactic X-Ray Sources

    Science.gov (United States)

    Luo, Yang; Fang, Taotao; Ma, Renyi

    2018-04-01

    The detection of highly ionized metal absorption lines in the X-ray spectra of the Galactic X-ray binaries (XRBs) implies the distribution of hot gas along the sightline toward the background sources. However, the origin of this hot gas is still unclear: it can arise in the hot interstellar medium (ISM), or is intrinsic to the XRBs. In this paper, we present an XMM-Newton survey of the O VII absorption lines in the spectra of Galactic XRBs. A total of 33 XRBs were selected, with 29 low-mass XRBs and 4 high-mass XRBs. At a more than 3σ threshold, O VII absorption line was detected in 16 targets, among which 4 were newly discovered in this work. The average line equivalent width is centered around ∼20 mÅ. Additionally, we do not find strong correlations between the O VII EWs and the Galactic neutral absorption N H, the Galactic coordinates, or the distance of background targets. Such non-correlation may suggest contamination of the circumstellar material, or a lack of constraints on the line Doppler-b parameter. We also find that regardless of the direction of the XRBs, the O VII absorption lines are always detected when the flux of the background XRBs reaches a certain level, suggesting a uniform distribution of this hot gas. We estimate a ratio of 0.004–0.4 between the hot and neutral phases of the ISM. This is the second paper in the series following Fang et al. (2015), in which we focused on the local O VII absorption lines detected in the background AGN spectra. Detailed modeling of the hot ISM distribution will be investigated in a future paper.

  18. Absorption spectra for collinear (nonreactive) H3: Comparison between quantal and classical calculations

    International Nuclear Information System (INIS)

    Engel, V.; Bacic, Z.; Schinke, R.; Shapiro, M.

    1985-01-01

    Absorption spectra for the collinear (nonreactive) H+H 2 →H/sup number-sign/ 3 →H+H 2 are calculated quantum mechanically, using the Siegbahn--Liu--Truhlar--Horowitz (SLTH) ab initio potential and a model H( 3 surface as the ground and excited H 3 surface, respectively. They are compared to classical spectra previously computed by Mayne, Poirier, and Polanyi using the same potential energy surfaces [J. Chem. Phys. 80, 4025 (1984)]. The spectra are calculated at several collision energies and for both H+H 2 (v = 0) and H+H 2 (v = 1). The quantal and classical spectra are shown to agree with respect to basic features and trends. Nevertheless, the two sets of spectra differ considerably in their overall appearance because of some purely quantum aspects of the H+H 2 system

  19. Protonation effects on the UV/Vis absorption spectra of imatinib: a theoretical and experimental study.

    Science.gov (United States)

    Grante, Ilze; Actins, Andris; Orola, Liana

    2014-08-14

    An experimental and theoretical investigation of protonation effects on the UV/Vis absorption spectra of imatinib showed systematic changes of absorption depending on the pH, and a new absorption band appeared below pH 2. These changes in the UV/Vis absorption spectra were interpreted using quantum chemical calculations. The geometry of various imatinib cations in the gas phase and in ethanol solution was optimized with the DFT/B3LYP method. The resultant geometries were compared to the experimentally determined crystal structures of imatinib salts. The semi-empirical ZINDO-CI method was employed to calculate the absorption lines and electronic transitions. Our study suggests that the formation of the extra near-UV absorption band resulted from an increase of imatinib trication concentration in the solution, while the rapid increase of the first absorption maximum could be attributed to both the formation of imatinib trication and tetracation. Copyright © 2014 Elsevier B.V. All rights reserved.

  20. Oxygen K-edge absorption spectra of small molecules in the gas phase

    Energy Technology Data Exchange (ETDEWEB)

    Yang, B.X.; Kirz, J.; Sham, T.K.

    1986-01-01

    The absorption spectra of O/sub 2/, CO, CO/sub 2/ and OCS have been recorded in a transmission mode in the energy region from 500 to 950 eV. Recent observation of EXAFS in these molecules is confirmed in this study. 7 refs., 3 figs.

  1. Oxygen K-edge absorption spectra of small molecules in the gas phase

    International Nuclear Information System (INIS)

    Yang, B.X.; Kirz, J.; Sham, T.K.

    1986-01-01

    The absorption spectra of O 2 , CO, CO 2 and OCS have been recorded in a transmission mode in the energy region from 500 to 950 eV. Recent observation of EXAFS in these molecules is confirmed in this study. 7 refs., 3 figs

  2. Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution

    DEFF Research Database (Denmark)

    Martínez-Fernández, L.; Fahleson, Tobias; Norman, Patrick

    2017-01-01

    The excited electronic states of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil, the analogues of uracil where the carbonyl oxygens are substituted by sulphur atoms, have been investigated by computing the magnetic circular dichroism (MCD) and one-photon absorption (OPA) spectra at the time-depe...

  3. Multi-Photon Absorption Spectra: A Comparison Between Transmittance Change and Fluorescence Methods

    Science.gov (United States)

    2015-05-21

    AFRL-OSR-VA-TR-2015-0134 multi-photon absorption spectra Cleber Mendonca INSTITUTO DE FISICA DE SAO CARLOS Final Report 05/21/2015 DISTRIBUTION A...5f. WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Instituto de Fisica de Sao Carlos - Universidade de Sao Paulo Av

  4. Fluorescence, Absorption, and Excitation Spectra of Polycyclic Aromatic Hydrocarbons as a Tool for Quantitative Analysis

    Science.gov (United States)

    Rivera-Figueroa, A. M.; Ramazan, K. A.; Finlayson-Pitts, B. J.

    2004-01-01

    A quantitative and qualitative study of the interplay between absorption, fluorescence, and excitation spectra of pollutants called polycyclic aromatic hydrocarbons (PAHs) is conducted. The study of five PAH displays the correlation of the above-mentioned properties along with the associated molecular changes.

  5. Core-hole effects in the x-ray-absorption spectra of transition-metal silicides

    NARCIS (Netherlands)

    WEIJS, PJW; CZYZYK, MT; VANACKER, JF; SPEIER, W; GOEDKOOP, JB; VANLEUKEN, H; HENDRIX, HJM; DEGROOT, RA; VANDERLAAN, G; BUSCHOW, KHJ; WIECH, G; FUGGLE, JC

    1990-01-01

    We report systematic differences between the shape of the Si K x-ray-absorption spectra of transition-metal silicides and broadened partial densities of Si p states. We use a variety of calculations to show that the origin of these discrepancies is the core-hole potential appropriate to the final

  6. 40 CFR 796.1050 - Absorption in aqueous solution: Ultraviolet/visible spectra.

    Science.gov (United States)

    2010-07-01

    ... applied to measure the absorption spectra. (b) Method—(1)(i) Introduction, purpose, scope, relevance... volume of HCl or NaOH in aqueous solution ([HCl], [NaOH]=1 mol/L). (4) In theory, all chemical species...) Katelaar, J.A.A., Photoelectric Spectrometry Group Bulletin, 8, (Cambridge, 1955). (3) Chemical Rubber...

  7. Quantum theory and experimental studies of absorption spectra and photoisomerization of azobenzene polymers

    DEFF Research Database (Denmark)

    Pedersen, Thomas Garm; Ramanujam, P.S.; Johansen, P.M.

    1998-01-01

    The microscopic properties of azobenzene chromophores are important for a correct description of optical storage systems based on photoinduced anisotropy in azobenzene polymers. A quantum model of these properties is presented and verified by comparison to experimental absorption spectra for trans...

  8. Correcting attenuated total reflection-fourier transform infrared spectra for water vapor and carbon dioxide

    DEFF Research Database (Denmark)

    Bruun, Susanne Wrang; Kohler, Achim; Adt, Isabelle

    2006-01-01

    an absorption band from either water vapor or CO(2). From two calibration data sets, gas model spectra were estimated in each of the four spectral regions, and these model spectra were applied for correction of gas absorptions in two independent test sets (spectra of aqueous solutions and a yeast biofilm (C...... of the growing yeast biofilm, the gas correction revealed otherwise hidden variations of relevance for modeling the growth dynamics. As the presented method improved the interpretation of the principle component analysis (PCA) models, it has proven to be a valuable tool for filtering atmospheric variation in ATR...

  9. Understanding the features in the ultrafast transient absorption spectra of CdSe quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Cheng; Do, Thanh Nhut [Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371 (Singapore); Ong, Xuanwei [Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543 (Singapore); Chan, Yinthai [Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543 (Singapore); Institute of Materials Research & Engineering, A*STAR, 2 Fusionopolis Way, Innovis, Singapore 138634 (Singapore); Tan, Howe-Siang, E-mail: howesiang@ntu.edu.sg [Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371 (Singapore)

    2016-12-20

    We describe a model to explain the features of the ultrafast transient absorption (TA) spectra of CdSe core type quantum dots (QDs). The measured TA spectrum consists of contributions by the ground state bleach (GSB), stimulated emission (SE) and excited state absorption (ESA) processes associated with the three lowest energy transition of the QDs. We model the shapes of the GSB, SE and ESA spectral components after fits to the linear absorption. The spectral positions of the ESA components take into account the biexcitonic binding energy. In order to obtain the correct weightage of the GSB, SE and ESA components to the TA spectrum, we enumerate the set of coherence transfer pathways associated with these processes. From our fits of the experimental TA spectra of 65 Å diameter QDs, biexcitonic binding energies for the three lowest energy transitions are obtained.

  10. Scintillating glasses for total absorption dual readout calorimetry

    Energy Technology Data Exchange (ETDEWEB)

    Bonvicini, V. [INFN, Trieste; Driutti, A. [Udine U.; Cauz, D. [Udine U.; Pauletta, G. [Udine U.; Rubinov, P. [Fermilab; Santi, L. [Udine U.; Wenzel, H. [Fermilab

    2012-01-01

    Scintillating glasses are a potentially cheaper alternative to crystal - based calorimetry with common problems related to light collection, detection and processing. As such, their use and development are part of more extensive R&D aimed at investigating the potential of total absorption, combined with the readout (DR) technique, for hadron calorimetry. A recent series of measurements, using cosmic and particle beams from the Fermilab test beam facility and scintillating glass with the characteristics required for application of the DR technique, serve to illustrate the problems addressed and the progress achieved by this R&D. Alternative solutions for light collection (conventional and silicon photomultipliers) and signal processing are compared, the separate contributions of scintillation and Cherenkov processes to the signal are evaluated and results are compared to simulation.

  11. Studies of the X-ray absorption spectra of some methylcyano esters

    International Nuclear Information System (INIS)

    Takahashi, Osamu; Saito, Ko; Mitani, Masaki; Yoshida, Hiroaki; Tahara, Fumitaka; Sunami, Tetsuji; Waki, Keiichiro; Senba, Yasunori; Hiraya, Atsunari; Pettersson, Lars G.M.

    2005-01-01

    Density functional theory (DFT) has been applied to simulate core-excited photoabsorption spectra for some methylcyano esters within a transition potential (TP) framework. Our calculations for methylcyano formate at the N and O K-edges are consistent with previous experimental spectra. For methylcyano acetate the photoabsorption spectra at the N and O K-edges were reinvestigated experimentally. Contrary to the previous experiment, only one main peak was observed at the N K-edge and this peak was assigned to N(1s) ->π* excitation. This result was supported by our theoretical calculations. The general trends in the X-ray absorption spectra and the site-specific bond scission of methylcyano esters at the N and O K-edges are also discussed

  12. Picosecond transient absorption spectra of aminosalicylates in confirmation of the triple excitation mechanism

    International Nuclear Information System (INIS)

    Gormin, D.

    1989-01-01

    Using picosecond transient absorption studies, it is shown that the twisted intramolecular charge-transfer state (TICT) and the excited intramolecular proton-transfer state (ESIPT or PT) of specific aminosalicylates both contribute to the long-wavelength fluorescence band, F 2 , observed as an unresolved band to the red of the normal fluorescence band, F 1 . The transient absorption band for 2-hydroxy-4-(dimethylamino)benzoic acid methyl ester (PDASE) is shown to be a composite of the two excited-state absorption modes: S n double-prime(TICT) left-arrow S 1 double-prime (TICT) and S n '(PT)left-arrow S 1 '(PT). This corroborates previous steady-state fluorescence studies of the unresolved F 2 band. The assignments are based on comparison with the excited-state absorption spectra of various substituted aminosalicylates in polar and nonpolar solvents

  13. Simulations of absorption spectra of conjugated oligomers: role of planar conformation and aggregation in condensed phase

    Science.gov (United States)

    Yuan, Xiang-Ai; Wen, Jin; Zheng, Dong; Ma, Jing

    2018-04-01

    This Review highlights the structure/property relationship underlying the morphology modulation through various factors towards the exploration of light-absorbing materials for efficient utilisation of solar power. Theoretical study using a combination of molecular dynamics imulations and the time-dependent density functional theory demonstrated that the planarity plays an important role in tuning spectral properties of oligomer aggregates. The aggregation-induced blue-shift in absorption spectra of oligothiophenes and the red-shift for oligofluorenols were rationalised in a unified way from the reduced (and increased) content of planar conformations in molecular aggregates. The planarity versus non-planarity of oligomers can be modulated by introduction of alkyl side chain or steric bulky substituents. The substitution with various groups in the ortho-position of azobenzene leads to the distorted backbone, breaking symmetry, and hence the red-shift in spectra, expanding the application in biological systems with visible light absorption. The donor-acceptor substituent groups in conjugated oligomers can increase the degree of planarity, electron delocalisation and polarisation, and charge separation, giving rise to the red-shift in spectra and enhancement in polarisability and charge mobility for device applications. The solvent dependent and pH-sensitive properties and intramolecular hydrogen bonds also caused the shift of absorption spectra with the appearance of planar conformers.

  14. Temperature dependent absorption spectra of Br(-), Br2(•-), and Br3(-) in aqueous solutions.

    Science.gov (United States)

    Lin, Mingzhang; Archirel, Pierre; Van-Oanh, Nguyen Thi; Muroya, Yusa; Fu, Haiying; Yan, Yu; Nagaishi, Ryuji; Kumagai, Yuta; Katsumura, Yosuke; Mostafavi, Mehran

    2011-05-05

    The absorption spectra of Br(2)(•-) and Br(3)(-) in aqueous solutions are investigated by pulse radiolysis techniques from room temperature to 380 and 350 °C, respectively. Br(2)(•-) can be observed even in supercritical conditions, showing that this species could be used as a probe in pulse radiolysis at high temperature and even under supercritical conditions. The weak temperature effect on the absorption spectra of Br(2)(•-) and Br(3)(-) is because, in these two systems, the transition occurs between two valence states; for example, for Br(2)(-) we have (2)Σ(u) → (2)Σ(g) transition. These valence transitions involve no diffuse final state. However, the absorption band of Br(-) undergoes an important red shift to longer wavelengths. We performed classical dynamics of hydrated Br(-) system at 20 and 300 °C under pressure of 25 MPa. The radial distribution functions (rdf's) show that the strong temperature increase (from 20 to 300 °C) does not change the radius of the solvent first shell. On the other hand, it shifts dramatically (by 1 Å) the second maximum of the Br-O rdf and introduces much disorder. This shows that the first water shell is strongly bound to the anion whatever the temperature. The first two water shells form a cavity of a roughly spherical shape around the anion. By TDDFT method, we calculated the absorption spectra of hydrated Br(-) at two temperatures and we compared the results with the experimental data.

  15. HIGHER ORDER SPECIATION EFFECTS ON PLUTONIUM L3 X-RAY ABSORPTION NEAR EDGE SPECTRA.

    Energy Technology Data Exchange (ETDEWEB)

    Conradson, Steven D.; Abney, Kent D.; Begg, Bruce D.; Brady, Erik D.; Clark, David L.; den Auwer, Christophe; Ding, Mei; Dorhout, Peter K.; Espinosa-Faller, Francisco J.; Gordon, Pamela L.; Hess, Nancy J.; Hess, Ryan F.; Keogh, D. Webster; Lander, Gerard H.; Lupinetti, Anthony J.; Neu, Mary P.; Palmer, Phillip D.; Paviet-Hartmann, Patricia; Reilly, Sean D.; Runde, Wolfgang H.; Tait, C. Drew; Veirs, D. Kirk

    2003-06-09

    Pu L{sub 3} X-ray Near Edge Absorption Spectra for Pu(0-VII) are reported for more than 50 chalcogenides, chlorides, hydrates, hydroxides, nitrates, carbonates, oxy-hydroxides, and other compounds both as solids and in solution, and substituted in zirconlite, perovksite, and borosilicate glass. This large data base extends the known correlations between the energy and shape of these spectra from the usual association of the XANES with valence and site symmetry to higher order chemical effects. Because of the large number of compounds of these different types a number of novel and unexpected behaviors are observed.

  16. Pulse radiolysis of LiBr-KBr melts. Optical transient absorption spectra

    International Nuclear Information System (INIS)

    Sawamura, S.; Gebicki, J.L.; Mayer, J.; Kroh, J.

    1990-01-01

    Absorption spectra of the irradiated melts of LiBr and LiBr-KBr mixtures were investigated in the temperature range 673-873 K by nanosecond pulse radiolysis. The visible band ascribed to e s - shows the apparent shift towards longer wavelengths with increasing temperature and increasing content of KBr in the mixture. The UV transient absorption was attributed to superimposed Br 2 - and Br 3 - bands. The relation between the transition energy of visible band and the inverse mean ion distance is given for alkali bromide and chloride systems. (author)

  17. Interlayer interactions in absorption and reflection spectra of bismuth HTSC crystals

    International Nuclear Information System (INIS)

    Kruchinin, S.P.; Yaremko, A.M.

    1992-01-01

    The HTSC reflection and absorption optic spectra peculiarities are analysed in the paper on the basis of bismuth and thallium. The approach suggested takes into account the complex character of crystals structure, possible localization of excitations in the isolated layers and further excitations exchange due to the interlayer interaction between cuprate (Cu O) and quasi-degenerate bismuth layers (Bi O/3pO). The expressions for the excitation and intensity energies of the corresponding transitions are obtained. It is shown that only part of excitations whose number is determined by the number of layers in the unit cell will be manifest in optical reflection and absorption spectra. The experimental results on spectral dependence of crystal reflection coefficients are analysed

  18. Dose and absorption spectra response of EBT2 Gafchromic film to high energy X-rays

    International Nuclear Information System (INIS)

    Butson, M.J.; Cheung, T.; Yu, P.K.N.; Alnawaf, H.

    2009-01-01

    Full text: With new advancements in radiochromic film designs and sensitivity to suit different niche applications, EBT2 is the latest offering for the megavoltage radiotherapy market. New construction specifications including different physical construction and the use of a yellow coloured dye has provided the next generation radiochromic film for therapy applications. The film utilises the same active chemical for radiation measurement as its predecessor, EBT Gafchromic. Measurements have been performed using photo spectrometers to analyse the absorption spectra properties of this new EBT2 Gafchromic, radiochromic film. Results have shown that whilst the physical coloration or absorption spectra of the film, which turns yellow to green as compared to EBT film, (clear to blue) is significantly different due to the added yellow dye, the net change in absorption spectra properties for EBT2 are similar to the original EBT film. Absorption peaks are still located at 636 n m and 585 n m positions. A net optical density change of 0.590 ± 0.020 (2SD) for a 1 Gy radiation absorbed dose using 6 MV x-rays when measured at the 636 n m absorption peak was found. This is compared to 0.602 ± 0.025 (2SD) for the original EBT film (2005 Batch) and 0.557 ± 0.027 (2009 Batch) at the same absorption peak. The yellow dye and the new coating material produce a significantly different visible absorption spectra results for the EBT2 film compared to EBT at wavelengths especially below approximately 550 n m. At wavelengths above 550 n m differences in absolute OD are seen however, when dose analysis is performed at wavelengths above 550 n m using net optical density changes, no significant variations are seen. If comparing results of the late production EBT to new production EBT2 film, net optical density variations of approximately 10 % to 15 % are seen. As all new film batches should be calibrated for sensitivity upon arrival this should not be of concern.

  19. Trident: A Universal Tool for Generating Synthetic Absorption Spectra from Astrophysical Simulations

    Science.gov (United States)

    Hummels, Cameron B.; Smith, Britton D.; Silvia, Devin W.

    2017-09-01

    Hydrodynamical simulations are increasingly able to accurately model physical systems on stellar, galactic, and cosmological scales; however, the utility of these simulations is often limited by our ability to directly compare them with the data sets produced by observers: spectra, photometry, etc. To address this problem, we have created trident, a Python-based open-source tool for post-processing hydrodynamical simulations to produce synthetic absorption spectra and related data. trident can (I) create absorption-line spectra for any trajectory through a simulated data set mimicking both background quasar and down-the-barrel configurations; (II) reproduce the spectral characteristics of common instruments like the Cosmic Origins Spectrograph; (III) operate across the ultraviolet, optical, and infrared using customizable absorption-line lists; (IV) trace simulated physical structures directly to spectral features; (v) approximate the presence of ion species absent from the simulation outputs; (VI) generate column density maps for any ion; and (vii) provide support for all major astrophysical hydrodynamical codes. trident was originally developed to aid in the interpretation of observations of the circumgalactic medium and intergalactic medium, but it remains a general tool applicable in other contexts.

  20. Trident: A Universal Tool for Generating Synthetic Absorption Spectra from Astrophysical Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Hummels, Cameron B. [TAPIR, California Institute of Technology, Pasadena, CA 91125 (United States); Smith, Britton D. [San Diego Supercomputer Center, University of California, San Diego, CA 92121 (United States); Silvia, Devin W. [Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States)

    2017-09-20

    Hydrodynamical simulations are increasingly able to accurately model physical systems on stellar, galactic, and cosmological scales; however, the utility of these simulations is often limited by our ability to directly compare them with the data sets produced by observers: spectra, photometry, etc. To address this problem, we have created trident, a Python-based open-source tool for post-processing hydrodynamical simulations to produce synthetic absorption spectra and related data. trident can (i) create absorption-line spectra for any trajectory through a simulated data set mimicking both background quasar and down-the-barrel configurations; (ii) reproduce the spectral characteristics of common instruments like the Cosmic Origins Spectrograph; (iii) operate across the ultraviolet, optical, and infrared using customizable absorption-line lists; (iv) trace simulated physical structures directly to spectral features; (v) approximate the presence of ion species absent from the simulation outputs; (vi) generate column density maps for any ion; and (vii) provide support for all major astrophysical hydrodynamical codes. trident was originally developed to aid in the interpretation of observations of the circumgalactic medium and intergalactic medium, but it remains a general tool applicable in other contexts.

  1. Trident: A Universal Tool for Generating Synthetic Absorption Spectra from Astrophysical Simulations

    International Nuclear Information System (INIS)

    Hummels, Cameron B.; Smith, Britton D.; Silvia, Devin W.

    2017-01-01

    Hydrodynamical simulations are increasingly able to accurately model physical systems on stellar, galactic, and cosmological scales; however, the utility of these simulations is often limited by our ability to directly compare them with the data sets produced by observers: spectra, photometry, etc. To address this problem, we have created trident, a Python-based open-source tool for post-processing hydrodynamical simulations to produce synthetic absorption spectra and related data. trident can (i) create absorption-line spectra for any trajectory through a simulated data set mimicking both background quasar and down-the-barrel configurations; (ii) reproduce the spectral characteristics of common instruments like the Cosmic Origins Spectrograph; (iii) operate across the ultraviolet, optical, and infrared using customizable absorption-line lists; (iv) trace simulated physical structures directly to spectral features; (v) approximate the presence of ion species absent from the simulation outputs; (vi) generate column density maps for any ion; and (vii) provide support for all major astrophysical hydrodynamical codes. trident was originally developed to aid in the interpretation of observations of the circumgalactic medium and intergalactic medium, but it remains a general tool applicable in other contexts.

  2. Theoretical UV absorption spectra of hydrodynamically escaping O{sub 2}/CO{sub 2}-rich exoplanetary atmospheres

    Energy Technology Data Exchange (ETDEWEB)

    Gronoff, G.; Mertens, C. J.; Norman, R. B. [NASA LaRC, Hampton, VA (United States); Maggiolo, R. [BIRA-IASB, Avenue Circulaire 3, 1180 Brussels (Belgium); Wedlund, C. Simon [Aalto University School of Electrical Engineering Department of Radio Science and Engineering, P.O. Box 13000, FI-00076 Aalto (Finland); Bell, J. [National Institute of Aerospace, Hampton, VA (United States); Bernard, D. [IPAG, Grenoble (France); Parkinson, C. J. [University of Michigan, MI (United States); Vidal-Madjar, A., E-mail: Guillaume.P.Gronoff@nasa.gov [Observatoire de Paris, Paris (France)

    2014-06-20

    Characterizing Earth- and Venus-like exoplanets' atmospheres to determine if they are habitable and how they are evolving (e.g., equilibrium or strong erosion) is a challenge. For that endeavor, a key element is the retrieval of the exospheric temperature, which is a marker of some of the processes occurring in the lower layers and controls a large part of the atmospheric escape. We describe a method to determine the exospheric temperature of an O{sub 2}- and/or CO{sub 2}-rich transiting exoplanet, and we simulate the respective spectra of such a planet in hydrostatic equilibrium and hydrodynamic escape. The observation of hydrodynamically escaping atmospheres in young planets may help constrain and improve our understanding of the evolution of the solar system's terrestrial planets' atmospheres. We use the dependency of the absorption spectra of the O{sub 2} and CO{sub 2} molecules on the temperature to estimate the temperature independently of the total absorption of the planet. Combining two observables (two parts of the UV spectra that have a different temperature dependency) with the model, we are able to determine the thermospheric density profile and temperature. If the slope of the density profile is inconsistent with the temperature, then we infer the hydrodynamic escape. We address the question of the possible biases in the application of the method to future observations, and we show that the flare activity should be cautiously monitored to avoid large biases.

  3. Power-law to Power-law Mapping of Blazar Spectra from Intergalactic Absorption

    International Nuclear Information System (INIS)

    Stecker, F W; Scully, S T

    2007-01-01

    We have derived a useful analytic approximation for determining the effect of intergalactic absorption on the γ-ray spectra of TeV blazars the energy range 0.2 TeV γ γ ) is approximately logarithmic. The effect of this energy dependence is to steepen intrinsic source spectra such that a source with an approximate power-law spectral index Γ s is converted to one with an observed spectral index Γ o ≅ Γ s + ΔΓ(z) where ΔΓ(z) is a linear function of z in the redshift range 0.05-0.4. We apply this approximation to the spectra of 7 TeV blazars

  4. Built-in electric field effect on optical absorption spectra of strained (In,Ga)N–GaN nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    El Ghazi, Haddou, E-mail: hadghazi@gmail.com [LPS, Faculty of Science, Dhar EL Mehrez, BP 1796 Fes-Atlas (Morocco); Special Mathematics, CPGE Rabat, Rabat (Morocco); John Peter, A. [Department of Physics, Govt. Arts and Science College, Melur, 625106 Madurai (India)

    2015-08-15

    Based on the effective-mass and the one band parabolic approximations, first order linear, third-order nonlinear and total optical properties related to 1s–1p intra-conduction band transition in wurtzite strained (In,Ga)N–GaN spherical QDs are calculated. The built-in electric field effect, due to the spontaneous and piezoelectric components, is investigated variationally under finite confinement potential. The results reveal that size and internal composition of the dot have a great influence on in-built electric field which affects strongly the optical absorption spectra. It is also found that the modulation of the absorption coefficient, which is suitable for the better performance of optical device applications, can be easily obtained by adjusting geometrical size and internal composition.

  5. In vivo determination of the absorption and scattering spectra of the human prostate during photodynamic therapy

    Science.gov (United States)

    Finlay, Jarod C.; Zhu, Timothy C.; Dimofte, Andreea; Stripp, Diana C. H.; Malkowicz, S. B.; Whittington, Richard; Miles, Jeremy; Glatstein, Eli; Hahn, Stephen M.

    2004-06-01

    A continuing challenge in photodynamic therapy is the accurate in vivo determination of the optical properties of the tissue being treated. We have developed a method for characterizing the absorption and scattering spectra of prostate tissue undergoing PDT treatment. Our current prostate treatment protocol involves interstitial illumination of the organ via cylindrical diffusing optical fibers (CDFs) inserted into the prostate through clear catheters. We employ one of these catheters to insert an isotropic white light point source into the prostate. An isotropic detection fiber connected to a spectrograph is inserted into a second catheter a known distance away. The detector is moved along the catheter by a computer-controlled step motor, acquiring diffuse light spectra at 2 mm intervals along its path. We model the fluence rate as a function of wavelength and distance along the detector"s path using an infinite medium diffusion theory model whose free parameters are the absorption coefficient μa at each wavelength and two variables A and b which characterize the reduced scattering spectrum of the form μ"s = Aλ-b. We analyze our spectroscopic data using a nonlinear fitting algorithm to determine A, b, and μa at each wavelength independently; no prior knowledge of the absorption spectrum or of the sample"s constituent absorbers is required. We have tested this method in tissue simulating phantoms composed of intralipid and the photosensitizer motexafin lutetium (MLu). The MLu absorption spectrum recovered from the phantoms agrees with that measured in clear solution, and μa at the MLu absorption peak varies linearly with concentration. The ´"s spectrum reported by the fit is in agreement with the known scattering coefficient of intralipid. We have applied this algorithm to spectroscopic data from human patients sensitized with MLu (2 mg kg-1) acquired before and after PDT. Before PDT, the absorption spectra we measure include the characteristic MLu absorption

  6. Determining CDOM Absorption Spectra in Diverse Aquatic Environments Using a Multiple Pathlength, Liquid Core Waveguide System

    Science.gov (United States)

    Miller, Richard L.; Belz, Mathias; DelCastillo, Carlos; Trzaska, Rick

    2001-01-01

    We evaluated the accuracy, sensitivity and precision of a multiple pathlength, liquid core waveguide (MPLCW) system for measuring colored dissolved organic matter (CDOM) absorption in the UV-visible spectral range (370-700 nm). The MPLCW has four optical paths (2.0, 9.8, 49.3, and 204 cm) coupled to a single Teflon AF sample cell. Water samples were obtained from inland, coastal and ocean waters ranging in salinity from 0 to 36 PSU. Reference solutions for the MPLCW were made having a refractive index of the sample. CDOM absorption coefficients, aCDOM, and the slope of the log-linearized absorption spectra, S, were compared with values obtained using a dual-beam spectrophotometer. Absorption of phenol red secondary standards measured by the MPLCW at 558 nm were highly correlated with spectrophotometer values and showed a linear response across all four pathlengths. Values of aCDOM measured using the MPLCW were virtually identical to spectrophotometer values over a wide range of concentrations. The dynamic range of aCDOM for MPLCW measurements was 0.002 - 231.5 m-1. At low CDOM concentrations spectrophotometric aCDOM were slightly greater than MPLCW values and showed larger fluctuations at longer wavelengths due to limitations in instrument precision. In contrast, MPLCW spectra followed an exponential to 600 nm for all samples.

  7. Ultraviolet absorption spectra and kinetics of CH3S and CH2SH radicals

    DEFF Research Database (Denmark)

    Anastasi, C.; Broomfield, M.; Nielsen, O.J.

    1991-01-01

    The ultraviolet absorption spectra of CH3S and CH2SH radicals have been measured between 215 and 380 nm using the pulse-radiolysis/kinetic-absorption method. One absorption band between 250 and 300 nm and one around 215 nm have been tentatively assigned to the CH2SH and CH3S radicals, respectively....... This spectrum has been used to measure the self-reaction rates of these radicals. Rate constants of 4 x 10(-11) and 7 x 10(-11) cm3 molecule-1 s-1 have been measured at 298 K for CH3S and CH2SH recombination, respectively. The possible reaction pathways are discussed....

  8. The nonlinear light output of NaI(Tl) detectors in the Modular Total Absorption Spectrometer

    Energy Technology Data Exchange (ETDEWEB)

    Rasco, B.C., E-mail: crasco@lsu.edu [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803 (United States); Fijałkowska, A.; Karny, M. [Faculty of Physics, University of Warsaw, Pasteura 5, PL-02093 Warszawa (Poland); Rykaczewski, K.P. [Physics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Wolińska-Cichocka, M. [Physics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Oak Ridge Associated Universities, Oak Ridge, TN 37831 (United States); Heavy Ion Laboratory, University of Warsaw, Warsaw PL-02-093 (Poland); Grzywacz, R.; Goetz, K.C. [Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37966 (United States)

    2015-07-11

    A new detector array, the Modular Total Absorption Spectrometer (MTAS), was commissioned at the Holifield Radioactive Ion Beam Facility (HRIBF) at Oak Ridge National Lab (ORNL). Total absorption gamma spectra measured with MTAS are expected to improve beta-feeding patterns and beta strength functions in fission products. MTAS is constructed out of hexagonal NaI(Tl) detectors with a unique central module surrounded by 18 identical crystals assembled in three rings. The total NaI(Tl) mass of MTAS is over 1000 kg. The response of the central and other 18 MTAS modules to γ-radiation was simulated using the GEANT4 toolkit modified to analyze the nonlinear light output of NaI(Tl). A detailed description of the GEANT4 modifications made is discussed. Simulated energy resolution of MTAS modules is found to agree well with the measurements for single γ transitions of 662 keV ({sup 137}Cs) with 8.2% full width half maximum (FWHM), 835 keV ({sup 54}Mn) with FWHM of 7.5% FWHM, and 1115 keV ({sup 65}Zn) with FWHM of 6.5%. Simulations of single and multiple γ-rays from {sup 60}Co are also discussed.

  9. Calculation of emission and absorption spectra of LTE plasma by the STA method

    International Nuclear Information System (INIS)

    Oreg, A.B.J.; Goldstein, W.H.

    1991-01-01

    Recent improvements in the Super Transition Array (STA) method for calculating Bound-Bound (BB) and Bound-Free (BF) emission and absorption spectra for LTE plasma are described and illustrated. The method accounts for all possible BB and BF radiative transitions in the plasma. Full detailed first order quantum relativistic treatment is used for calculating transition energies and probabilities. The enormous number of configurations are divided into sets of superconfigurations comprised of a collection of energetically grouped configurations to a specific one-electron transition is then represented by a Gaussian whose moments (total intensity, average energy and variance) are calculated accurately using a technique that bypasses the necessity of direct summation over all the levels involved. The calculation of these moments involves the populations of the configurations given by their statistical weights and the Boltzmann factor. For each configuration within the superconfiguration the authors use zeroeth order energies in the Boltzmann factor corrected by a superconfiguration averaged first order term. The structure of the spectrum is increasingly revealed by splitting each STA into a number of smaller STAs. When the spectrum converges it describes the detailed UTA structure, where each configuration-to-configuration array is represented by a separate Gaussian with first order energy in the Boltzmann factor. Convergence is reached with only a few thousand STAs, at most, which makes the calculations practical. It should be pointed out that in this treatment the STA moments are obtained by summing over all level-to-level transitions, rather than configuration-to-configuration average transitions. The authors also take into account orbital relaxation by calculating orbitals and energies for each superconfiguration in its own, optimized potential

  10. Plant phenolics and absorption features in vegetation reflectance spectra near 1.66 μm

    Science.gov (United States)

    Kokaly, Raymond F.; Skidmore, Andrew K

    2015-01-01

    Past laboratory and field studies have quantified phenolic substances in vegetative matter from reflectance measurements for understanding plant response to herbivores and insect predation. Past remote sensing studies on phenolics have evaluated crop quality and vegetation patterns caused by bedrock geology and associated variations in soil geochemistry. We examined spectra of pure phenolic compounds, common plant biochemical constituents, dry leaves, fresh leaves, and plant canopies for direct evidence of absorption features attributable to plant phenolics. Using spectral feature analysis with continuum removal, we observed that a narrow feature at 1.66 μm is persistent in spectra of manzanita, sumac, red maple, sugar maple, tea, and other species. This feature was consistent with absorption caused by aromatic C-H bonds in the chemical structure of phenolic compounds and non-hydroxylated aromatics. Because of overlapping absorption by water, the feature was weaker in fresh leaf and canopy spectra compared to dry leaf measurements. Simple linear regressions of feature depth and feature area with polyphenol concentration in tea resulted in high correlations and low errors (% phenol by dry weight) at the dry leaf (r2 = 0.95, RMSE = 1.0%, n = 56), fresh leaf (r2 = 0.79, RMSE = 2.1%, n = 56), and canopy (r2 = 0.78, RMSE = 1.0%, n = 13) levels of measurement. Spectra of leaves, needles, and canopies of big sagebrush and evergreens exhibited a weak absorption feature centered near 1.63 μm, short ward of the phenolic compounds, possibly consistent with terpenes. This study demonstrates that subtle variation in vegetation spectra in the shortwave infrared can directly indicate biochemical constituents and be used to quantify them. Phenolics are of lesser abundance compared to the major plant constituents but, nonetheless, have important plant functions and ecological significance. Additional research is needed to advance our understanding of the

  11. Retrieval of phytoplankton cell size from chlorophyll a specific absorption and scattering spectra of phytoplankton.

    Science.gov (United States)

    Zhou, Wen; Wang, Guifen; Li, Cai; Xu, Zhantang; Cao, Wenxi; Shen, Fang

    2017-10-20

    Phytoplankton cell size is an important property that affects diverse ecological and biogeochemical processes, and analysis of the absorption and scattering spectra of phytoplankton can provide important information about phytoplankton size. In this study, an inversion method for extracting quantitative phytoplankton cell size data from these spectra was developed. This inversion method requires two inputs: chlorophyll a specific absorption and scattering spectra of phytoplankton. The average equivalent-volume spherical diameter (ESD v ) was calculated as the single size approximation for the log-normal particle size distribution (PSD) of the algal suspension. The performance of this method for retrieving cell size was assessed using the datasets from cultures of 12 phytoplankton species. The estimations of a(λ) and b(λ) for the phytoplankton population using ESD v had mean error values of 5.8%-6.9% and 7.0%-10.6%, respectively, compared to the a(λ) and b(λ) for the phytoplankton populations using the log-normal PSD. The estimated values of C i ESD v were in good agreement with the measurements, with r 2 =0.88 and relative root mean square error (NRMSE)=25.3%, and relatively good performances were also found for the retrieval of ESD v with r 2 =0.78 and NRMSE=23.9%.

  12. Two-phonon absorption spectra in CuInSe2

    International Nuclear Information System (INIS)

    Sobotta, H.; Neumann, H.; Kissinger, W.; Riede, V.; Kuehn, G.

    1981-01-01

    An attempt was made to measure and to analyse phonon combination mode spectra of CuInSe 2 and in this way to determine the phonon mode frequencies unknown so far. Considering the absorption coefficient spectra, there are to well-pronounced peaks at 405 and 428 cm -1 at room temperature which are shifted to 412 and 433 cm -1 , respectively, at 105 K. Accounting for the fact that the absorption peaks at 405 and 428 cm -1 show the same temperature shift, it seems to be not unreasonable to assume that all the phonon modes participating in these absorption processes are characterized by the same temperature dependence of the mode frequencies. The corresponding mode Grueneisen parameters have been estimated using the thermal expansion coefficients for CuInSe 2 . Values of 1.7 to 2.0 were obtained being nearly of the same magnitude as the values of the high-energy zone-center modes in CuAlS 2 and CuGaS 2 derived from high-pressure Raman scattering studies

  13. Theory of pump–probe ultrafast photoemission and X-ray absorption spectra

    Energy Technology Data Exchange (ETDEWEB)

    Fujikawa, Takashi, E-mail: tfujikawa@faculty.chiba-u.jp; Niki, Kaori

    2016-01-15

    Highlights: • Pump–probe ultrafast XAFS and XPS spectra are theoretically studied. • Keldysh Green's function theory is applied. • Important many-body effects are explicitly included. - Abstract: Keldysh Green's function approach is extensively used in order to derive practical formulas to analyze pump–probe ultrafast photoemission and X-ray absorption spectra. Here the pump pulse is strong enough whereas the probe X-ray pulse can be treated by use of a perturbation theory. We expand full Green's function in terms of renormalized Green's function without the interaction between electrons and probe pulse. The present theoretical formulas allow us to handle the intrinsic and extrinsic losses, and furthermore resonant effects in X-ray Absorption Fine Structures (XAFS). To understand the radiation field screening in XPS spectra, we have to use more sophisticated theoretical approach. In the ultrafast XPS and XAFS analyses the intrinsic and extrinsic loss effects can interfere as well. In the XAFS studies careful analyses are necessary to handle extrinsic losses in terms of damped photoelectron propagation. The nonequilibrium dynamics after the pump pulse irradiation is well described by use of the time-dependent Dyson orbitals. Well above the edge threshold, ultrafast photoelectron diffraction and extended X-ray absorption fine structure (EXAFS) provide us with transient structural change after the laser pump excitations. In addition to these slow processes, the rapid oscillation in time plays an important role related to pump electronic excitations. Near threshold detailed information could be obtained for the combined electronic and structural dynamics. In particular high-energy photoemission and EXAFS are not so influenced by the details of excited states by pump pulse. Random-Phase Approximation (RPA)-boson approach is introduced to derive some practical formulas for time-dependent intrinsic amplitudes.

  14. Optical absorption spectra of semiconductors and insulators: ab initio calculation of many-body effects

    International Nuclear Information System (INIS)

    Albrecht, Stefan

    1999-01-01

    A method for the inclusion of self-energy and excitonic effects in first-principle calculations of absorption spectra, within the state-of-the-art plane wave pseudopotential approach, is presented. Starting from a ground state calculation, using density functional theory (DFT) in the local density approximation (LDA), we correct the exchange-correlation potential of DFT-LDA with the self-energy applying Hedin's GW approximation to obtain the physical quasiparticles states. The electron-hole interaction is treated solving an effective two-particle equation, which we derive from Hedin's coupled integral equations, leading to the fundamental Bethe-Salpeter equation in an intermediate step. The interaction kernel contains the screened electron-hole Coulomb interaction and the electron-hole exchange effects, which reflect the microscopic structure of the system and are thus also called local-field effects. We obtain the excitonic eigenstates through diagonalization. This allows us a detailed analysis of the optical properties. The application of symmetry properties enables us to reduce the size of the two-particle Hamiltonian matrix, thus minimizing the computational effort. We apply our method to silicon, diamond, lithium oxide and the sodium tetramer. Good agreement with experiment is obtained for the absorption spectra of Si and diamond, the static dielectric constant of diamond, and for the onset of optical absorption of Li 2 O due to discrete bound excitons. We discuss various approximations of our method and show the strong mixing of independent particle transitions to a bound excitonic state in the Na 4 cluster. The influence of ground state calculations on optical spectra is investigated under particular consideration of the pseudopotential generation and we discuss the use of different Brillouin zone point sampling schemes for spectral calculations. (author) [fr

  15. Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic–Inorganic Lead Halide Perovskites

    Energy Technology Data Exchange (ETDEWEB)

    Vorwerk, Christian [Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, European Theoretical Spectroscopy; Hartmann, Claudia [Renewable Energy, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 14109 Berlin, Germany; Cocchi, Caterina [Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, European Theoretical Spectroscopy; Sadoughi, Golnaz [Clarendon Laboratory, Department of Physics, University of Oxford, Oxford OX1 3PU, United Kingdom; Habisreutinger, Severin N. [Clarendon Laboratory, Department of Physics, University of Oxford, Oxford OX1 3PU, United Kingdom; Chemistry and Nanoscience Center, National Renewable Energy Laboratory (NREL), Golden, Colorado, United States; Félix, Roberto [Renewable Energy, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 14109 Berlin, Germany; Wilks, Regan G. [Renewable Energy, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 14109 Berlin, Germany; Energy Materials In-Situ Laboratory Berlin (EMIL), Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 12489 Berlin, Germany; Snaith, Henry J. [Clarendon Laboratory, Department of Physics, University of Oxford, Oxford OX1 3PU, United Kingdom; Bär, Marcus [Renewable Energy, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 14109 Berlin, Germany; Energy Materials In-Situ Laboratory Berlin (EMIL), Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 12489 Berlin, Germany; Draxl, Claudia [Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, European Theoretical Spectroscopy

    2018-03-23

    In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L3 and the Pb M5 edges of the methylammonium lead iodide (MAPbI3) hybrid inorganic-organic perovskite and its binary phase PbI2. The absorption onsets are dominated by bound excitons with sizable binding energies of a few hundred millielectronvolts and pronounced anisotropy. The spectra of both materials exhibit remarkable similarities, suggesting that the fingerprints of core excitations in MAPbI3 are essentially given by its inorganic component, with negligible influence from the organic groups. The theoretical analysis complementing experimental observations provides the conceptual insights required for a full characterization of this complex material.

  16. Temperature dependence of the optical absorption spectra of InP/ZnS quantum dots

    Science.gov (United States)

    Savchenko, S. S.; Vokhmintsev, A. S.; Weinstein, I. A.

    2017-03-01

    The optical-absorption spectra of InP/ZnS (core/shell) quantum dots have been studied in a broad temperature range of T = 6.5-296 K. Using the second-order derivative spectrophotometry technique, the energies of optical transitions at room temperature were found to be E 1 = 2.60 ± 0.02 eV (for the first peak of excitonic absorption in the InP core) and E 2 = 4.70 ± 0.02 eV (for processes in the ZnS shell). The experimental curve of E 1( T) has been approximated for the first time in the framework of a linear model and in terms of the Fan's formula. It is established that the temperature dependence of E 1 is determined by the interaction of excitons and longitudinal acoustic phonons with hω = 15 meV.

  17. Sharp Absorption Peaks in THz Spectra Valuable for Crystal Quality Evaluation of Middle Molecular Weight Pharmaceuticals

    Science.gov (United States)

    Sasaki, Tetsuo; Sakamoto, Tomoaki; Otsuka, Makoto

    2018-05-01

    Middle molecular weight (MMW) pharmaceuticals (MW 400 4000) are attracting attention for their possible use in new medications. Sharp absorption peaks were observed in MMW pharmaceuticals at low temperatures by measuring with a high-resolution terahertz (THz) spectrometer. As examples, high-resolution THz spectra for amoxicillin trihydrate, atorvastatin calcium trihydrate, probucol, and α,β,γ,δ-tetrakis(1-methylpyridinium-4-yl)porphyrin p-toluenesulfonate (TMPyP) were obtained at 10 K. Typically observed as peaks with full width at half-height (FWHM) values as low as 5.639 GHz at 0.96492 THz in amoxicillin trihydrate and 8.857 GHz at 1.07974 THz for probucol, many sharp peaks of MMW pharmaceuticals could be observed. Such narrow absorption peaks enable evaluation of the crystal quality of MMW pharmaceuticals and afford sensitive detection of impurities.

  18. Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

    Science.gov (United States)

    2016-06-03

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9681 Calculation of Vibrational and Electronic Excited -State Absorption Spectra...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Calculation of Vibrational and Electronic Excited -State Absorption Spectra of Arsenic-Water Complexes Using...Unclassified Unlimited Unclassified Unlimited 59 Samuel G. Lambrakos (202) 767-2601 Calculations are presented of vibrational and electronic excited -state

  19. Modulated microwave absorption spectra from Josephson junctions on a scratched niobium wire

    International Nuclear Information System (INIS)

    Rubins, R.S.; Hutton, S.L.; Ravindran, K.; Subbaraman, K.; Drumheller, J.E.

    1997-01-01

    Modulated microwave absorption (MMA) spectra from Josephson junction formations on a scratched Nb wire have been studied at 9.3 GHz and 4 K. The peak-to-peak separation, δH of the Josephson lines was found to vary linearly with P 1/2 , where P is the applied microwave power, in contrast to a recent interpretation of junction formation in pressed lead pieces by Rubins, Drumheller, and Trybula. The interpretation of the MMA data on Nb are given in terms of the theory of Vichery, Beuneu, and Lejay for superconducting loops containing weak links. copyright 1997 The American Physical Society

  20. Water vapor absorption spectra of the upper atmosphere /45-185 per cm/

    Science.gov (United States)

    Augason, G. C.; Mord, A. J.; Witteborn, F. C.; Erickson, E. F.; Swift, C. D.; Caroff, L. J.; Kunz, L. W.

    1975-01-01

    The far IR nighttime absorption spectrum of the earth's atmosphere above 14 km is determined from observations of the bright moon. The spectra were obtained using a Michelson interferometer attached to a 30-cm telescope aboard a high-altitude jet aircraft. Comparison with a single-layer model atmosphere implies a vertical column of 3.4 plus or minus 0.4 microns of precipitable water on 30 August 1971 and 2.4 plus or minus 0.3 microns of precipitable water on 6 January 1972.-

  1. Absorption Spectra of CuGaSe2 and CuInSe2 Semiconducting Nanoclusters

    KAUST Repository

    Mokkath, Junais Habeeb

    2015-10-01

    The structural and optical properties of the chalcopyrite CunGanSe2n and CunInnSe2n nanoclusters (n = 2, 4, 6, and 8) are investigated as a function of the size using a combination of basin-hopping global optimization and time-dependent density functional theory. Although the lowest energy structures are found to show almost random geometries, the band gaps and absorption spectra still are subject to systematic blue shifts for decreasing cluster size in the case of CunGanSe2n, indicating strong electron confinement. The applicability of the nanoclusters in photovoltaics is discussed. © 2015 American Chemical Society.

  2. Alkali-Responsive Absorption Spectra and Third-Order Optical Nonlinearities of Imino Squaramides

    International Nuclear Information System (INIS)

    Li Zhong-Yu; Xu Song; Zhou Xin-Yu; Zhang Fu-Shi

    2012-01-01

    Third-order optical nonlinearities and dynamic responses of two imino squaramides under neutral and base conditions were studied using the femtosecond degenerate four-wave mixing technique at 800 nm. Ultrafast optical responses have been observed and the magnitude of the second-order hyperpolarizabilities of the squaramides has been measured to be as large as 10 −31 esu. The absorption spectra, color of solution, and third-order optical nonlinearities of two imino squaramides change with the addition of sodium hydroxide. The γ value under the base condition for each dye is approximately 1.25 times larger than that under neutral conditions. (fundamental areas of phenomenology(including applications))

  3. Effect of Molar Concentration on Optical Absorption Spectra of ZnS:Mn Nanoparticles

    Directory of Open Access Journals (Sweden)

    Ravi Sharma

    2010-01-01

    Full Text Available The present paper reports the synthesis and characterization of luminescent nanocrystals of manganese doped zinc sulphide. Nanocrystals of zinc sulphide were prepared by chemical precipitation method using the solution of zinc chloride, sodium sulphide, manganese chloride and mercaptoethanol was used as the capping agent. It was found that change in the molar concentration changes the particle size. The particle size of such nanocrystals was measured using XRD pattern and it is found to be in between 3 nm – 5 nm. The blue-shift in absorption spectra was found with reducing size of the nanoparticles

  4. Two-phonon absorption spectra and lattice vibration anisotropy in HfS2

    International Nuclear Information System (INIS)

    Riede, V.; Neumann, H.; Sobotta, H.

    1983-01-01

    The infrared absorption spectra for E-vector perpendicular to c-vector in the two-phonon combination mode range is measured and analysed in order to get additional information about the A/sub 2u/ mode frequencies in HfS 2 . The lattice vibrational properties have been analysed in terms of the polarizable ion model. This model accounts for the long-range Coulomb terms of the charge and the static dipole induced by the structural anisotropy at each anion site

  5. Absorption spectra of thin films of triple compounds in the system RbIPbI2

    International Nuclear Information System (INIS)

    Yunakova, O.N.; Miloslavskij, V.K.; Ksenofontova, E.V.; Kovalenko, E.N.

    2012-01-01

    A formation of compounds RbPbI 3 and Rb 4 PbI 6 in the system RbI-PbI 2 is revealed and their absorption spectra are investigated in an energy interval 2-6 eV and a temperatures range 90-500 K. It is established that the low-frequency exciton excitations are localized in PbI 6 4- structural elements of the crystal lattice, they are classified as excitons of intermediate coupling and are of a three-dimensional character in RbPbI 3 and a quasi-two-dimensional one in Rb 4 PbI 6 .

  6. Temperature-dependent mid-IR absorption spectra of gaseous hydrocarbons

    International Nuclear Information System (INIS)

    Klingbeil, Adam E.; Jeffries, Jay B.; Hanson, Ronald K.

    2007-01-01

    Quantitative mid-IR absorption spectra (2500-3400 cm -1 ) for 12 pure hydrocarbon compounds are measured at temperatures ranging from 25 to 500 deg. C using an FTIR spectrometer. The hydrocarbons studied are n-pentane, n-heptane, n-dodecane, 2,2,4-trimethyl-pentane (iso-octane), 2-methyl-butane, 2-methyl-pentane, 2,4,4-trimethyl-1-pentene, 2-methyl-2-butene, propene, toluene, m-xylene, and ethylbenzene. Room-temperature measurements of neat hydrocarbon vapor were made with an instrument resolution of both 0.1 and 1 cm -1 (FWHM) to confirm that the high-resolution setting was required only to resolve the propene absorption spectrum while the spectra of the other hydrocarbons could be resolved with 1 cm -1 resolution. High-resolution (0.1 cm -1 ), room-temperature measurements of neat hydrocarbons were made at low pressure (∼1 Torr, 133 Pa) and compared to measurements of hydrocarbon/N 2 mixtures at atmospheric pressure to verify that no pressure broadening could be observed over this pressure range. The temperature was varied between 25 and 500 o C for atmospheric-pressure measurements of hydrocarbon/N 2 mixtures (X hydrocarbon ∼0.06-1.5%) and it was found that the absorption cross section shows simple temperature-dependent behavior for a fixed wavelength over this temperature range. Comparisons with previous FTIR data over a limited temperature range and with high-resolution laser absorption data over a wide temperature range show good agreement

  7. The absorption spectra of Pu(VI), -(V) and -(IV) produced electrochemically in carbonate-bicarbonate media

    International Nuclear Information System (INIS)

    Wester, D.W.; Sullivan, J.C.

    1983-01-01

    Absorption spectra in carbonate and bicarbonate media have been measured for various oxidation states of plutonium. The oxidation state of plutonium was adjusted electrochemically (Pu(VI)-V), Esub(f)=+0.11 V vs. SCE) to avoid contamination by redox reagents. In carbonate medium the spectra of Pu(VI) and Pu(V) showed marked differences from the spectra of the same oxidation state in acidic solutions. In bicarbonate the spectra of Pu(VI) and Pu(IV) also differed from the corresponding spectra in acidic media. Reduction to Pu(III) resulted in a precipitate in both carbonate and bicarbonate media. (author)

  8. Identifying Student and Teacher Difficulties in Interpreting Atomic Spectra Using a Quantum Model of Emission and Absorption of Radiation

    Science.gov (United States)

    Savall-Alemany, Francisco; Domènech-Blanco, Josep Lluís; Guisasola, Jenaro; Martínez-Torregrosa, Joaquín

    2016-01-01

    Our study sets out to identify the difficulties that high school students, teachers, and university students encounter when trying to explain atomic spectra. To do so, we identify the key concepts that any quantum model for the emission and absorption of electromagnetic radiation must include to account for the gas spectra and we then design two…

  9. Gas phase UV and IR absorption spectra of CxF2x+1CHO (x=1-4)

    DEFF Research Database (Denmark)

    Hashikawa, Y; Kawasaki, M; Waterland, RL

    2004-01-01

    The UV and IR spectra of CxF2x+1 CHO (x = 1-4) were investigated using computational and experimental techniques. CxF2x+1CHO (x = 1-4) have broad UV absorption features centered at 300-310 nm. The maximum absorption cross-section increases significantly and shifts slightly to the red with increased...

  10. The Associated Absorption Features in Quasar Spectra of the Sloan Digital Sky Survey. I. Mg II Absorption Doublets

    Science.gov (United States)

    Chen, Zhi-Fu; Huang, Wei-Rong; Pang, Ting-Ting; Huang, Hong-Yan; Pan, Da-Sheng; Yao, Min; Nong, Wei-Jing; Lu, Mei-Mei

    2018-03-01

    Using the SDSS spectra of quasars included in the DR7Q or DR12Q catalogs, we search for Mg II λλ2796, 2803 narrow absorption doublets in the spectra data around Mg II λ2798 emission lines. We obtain 17,316 Mg II doublets, within the redshift range of 0.3299 ≤ z abs ≤ 2.5663. We find that a velocity offset of υ r 6000 km s‑1. If associated Mg II absorbers are defined by υ r present at least one associated Mg II system with {W}{{r}}λ 2796≥slant 0.2 \\mathringA . The fraction of associated Mg II systems with high-velocity outflows correlates with the average luminosities of their central quasars, indicating a relationship between outflows and the quasar feedback power. The υ r distribution of the outflow Mg II absorbers is peaked at 1023 km s‑1, which is smaller than the corresponding value of the outflow C IV absorbers. The redshift number density evolution of absorbers (dn/dz) limited by υ r > ‑3000 km s‑1 differs from that of absorbers constrained by υ r > 2000 km s‑1. Absorbers limited by υ r > 2000 km s‑1 and higher values exhibit profiles similar to dn/dz. In addition, the dn/dz is smaller when absorbers are constrained with larger υ r . The distributions of equivalent widths, and the ratio of {W}rλ 2796/{W}rλ 2803, are the same for associated and intervening systems, and independent of quasar luminosity.

  11. Proposal for an experiment at the SIN: contribution on πE3-beam dosimetry. Measurement of particle spectra after pion absorption in biologically interesting nuclei

    International Nuclear Information System (INIS)

    Appel, H.; Boehmer, V.; Bueche, G.; Kluge, W.; Matthay, H.

    It is proposed to measure the energy spectra of light charged particles (protons, deuterons, tritons, 3 He- and 4 He-nuclei) and of neutrons, after the absorption of stopped pions in the biologically interesting hydrogen, oxygen, carbon, and nitrogen nuclei. In addition, the relative particle yield will be examined in tissue-like targets such as polyethylene, plexiglas, and water. Furthermore, it is proposed to measure the coincidence spectra of two particles emitted after absorption, as a function of the angle between their impulses. In the case of a pure three-body decay, these examinations may open the possibility of drawing conclusions about the heavy recoil nuclei arising during pion absorption. Particle energy and type will be determined by a combined time-of-flight/energy measurement with totally absorbent NaI or plastic detectors. The HF signal will serve as a start signal for time-of-flight measurements

  12. VizieR Online Data Catalog: Sgr B2 los molecular absorption line spectra (Corby+, 2018)

    Science.gov (United States)

    Corby, J. F.; McGuire, B. A.; Herbst, E.; Remijan, A. J.

    2017-11-01

    Spectra covering transitions of c-C3H2, c-H1 SO, CCS, H2CS, HCS+, OH, SiO, 29SiO, H2CO, H2(13C)O, l-C3H, and l-C3H+ with line-of-sight absorption observed in the 1-50 GHz data from the PRebiotic Interstellar MOlecular Survey (PRIMOS) taken with the Robert C. Byrd Green Bank Telescope (GBT). Data were observed between 2001 and 2014, with the majority of the data obtained in 2007 in GBT Key Science project ID GBT07A-051. Spectra have been baseline-subtracted using best fit polynomials as described in the paper, and normalized by the continuum, so that the y-axis represents (T/TC-1). Data are provided in the FITS format; each FITS file contains all lines of a single molecule that are observed to have foreground absorption. Please refer to Table 1 of the paper to obtain molecular transition rest frequencies, energies, GBT beam sizes, and transition quantum numbers. (2 data files).

  13. Effect of ladder diagrams on optical absorption spectra in a quasiparticle self-consistent GW framework

    Science.gov (United States)

    Cunningham, Brian; Grüning, Myrta; Azarhoosh, Pooya; Pashov, Dimitar; van Schilfgaarde, Mark

    2018-03-01

    We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B 76, 165106 (2007), 10.1103/PhysRevB.76.165106] for the electronic structure with the solution of the ladder approximation to the Bethe-Salpeter equation for the macroscopic dielectric function. The solution of the Bethe-Salpeter equation has been implemented within an all-electron framework, using a linear muffin-tin orbital basis set, with the contribution from the nonlocal self-energy to the transition dipole moments (in the optical limit) evaluated explicitly. This approach addresses those systems whose electronic structure is poorly described within the standard perturbative GW approaches with density-functional theory calculations as a starting point. The merits of this approach have been exemplified by calculating optical absorption spectra of a strongly correlated transition metal oxide, NiO, and a narrow gap semiconductor, Ge. In both cases, the calculated spectrum is in good agreement with the experiment. It is also shown that for systems whose electronic structure is well-described within the standard perturbative GW , such as Si, LiF, and h -BN , the performance of the present approach is in general comparable to the standard GW plus Bethe-Salpeter equation. It is argued that both vertex corrections to the electronic screening and the electron-phonon interaction are responsible for the observed systematic overestimation of the fundamental band gap and spectrum onset.

  14. Photosynthetic complex LH2 – Absorption and steady state fluorescence spectra

    International Nuclear Information System (INIS)

    Zapletal, David; Heřman, Pavel

    2014-01-01

    Nowadays, much effort is devoted to the study of photosynthesis which could be the basis for an ideal energy source in the future. To be able to create such an energy source – an artificial photosynthetic complex, the first step is a detailed understanding of the function of photosynthetic complexes in living organisms. Photosynthesis starts with the absorption of a solar photon by one of the LH (light-harvesting) pigment–protein complexes and transferring the excitation energy to the reaction center where a charge separation is initiated. The geometric structure of some LH complexes is known in great detail, e.g. for the LH2 complexes of purple bacteria. For understanding of photosynthesis first stage efficiency, it is necessary to study especially optical properties of LH complexes. In this paper we present simulated absorption and steady-state fluorescence spectra for ring molecular system within full Hamiltonian model. Such system can model bacteriochlorophyll ring of peripheral light-harvesting complex LH2 from purple bacterium Rhodopseudomonas acidophila (Rhodoblastus acidophilus). Dynamic disorder (coupling with phonon bath) simultaneously with uncorrelated static disorder (transfer integral fluctuations) is used in our present simulations. We compare and discuss our new results with our previously published ones and of course with experimental data. - Highlights: • We model absorption and steady state fluorescence spectra for B850 ring from LH2. • Fluctuations of environment is modelled by static and dynamic disorder. • Full Hamiltonian model is compared with the nearest neighbour approximation one. • Simulated fluorescence spectrum is compared with experimental data

  15. Plastocyanin conformation: an analysis of its near ultraviolet absorption and circular dichroic spectra

    International Nuclear Information System (INIS)

    Draheim, J.E.; Anderson, G.P.; Duane, J.W.; Gross, E.L.

    1986-01-01

    The near-ultraviolet absorption and circular dichroic spectra of plastocyanin are dependent upon the redox state, solution pH, and ammonium sulfate concentration. This dependency was observed in plastocyanin isolated from spinach, poplar, and lettuce. Removal of the copper atom also perturbed the near-ultraviolet spectra. Upon reduction there are increases in both extinction and ellipticity at 252 nm. Further increases at 252 nm were observed upon formation of apo plastocyanin eliminating charge transfer transitions as the cause. The spectral changes in the near-ultraviolet imply a flexible tertiary conformation for plastocyanin. There are at least two charge transfer transitions at ∼295-340 nm. One of these transitions is sensitive to low pH's and is attributed to the His 87 copper ligand. The redox state dependent changes observed in the near-ultraviolet spectra of plastocyanin are attenuated either by decreasing the pH to 5 or by increasing the ammonium sulfate concentration to 2.7 M. This attenuation cannot be easily explained by simple charge screening. Hydrophobic interactions probably play an important role in this phenomenon. The pH and redox state dependent conformational changes may play an important role in regulating electron transport

  16. Absorption spectra response of XRQA radiochromic film to x-ray radiation

    International Nuclear Information System (INIS)

    Alnawaf, Hani; Cheung, Tsang; Butson, Martin J.; Yu, Peter K.N.

    2010-01-01

    Gafchromic XRQA, radiochromic film is a high sensitivity auto developing x-ray analysis films designed and available for kilovoltage x-ray, dose and QA assessment applications. The film is designed for reflective analysis with a yellow transparent top filter and white opaque backing materials. This allows the film to be visually inspected for colour changes with a higher level of contrast than clear coated radiochromic films such as Gafchromic EBT version 1. The spectral absorption properties in the visible wavelengths have been investigated and results show two main peaks in absorption located at 636 nm and 585 nm. These peaks are located in the same position as EBT Gafchromic film highlighting a similar chemical monomer/polymer for radiation sensitivity. A much higher sensitivity however is found at kilovoltage energies with an average 1.55 OD units per 20 cGy irradiation variation measured at 636 nm using 150 kVp x-rays. This is compared to approximately 0.12 OD units per 20 cGy measured at 636 nm for EBT film at 6 MV x-ray energy. That is, the XRQA film is more than 10 times more sensitive than EBT1 film. The visual colour change is enhanced by the yellow polyester coating. However this does not affect the absorption spectra properties in the red region of analysis which is the main area for use using desktop scanners in reflection mode.

  17. Study of absorption spectra for alkali and alkaline earth metal salts in flameless atomic absorption spectrometry using a carbon tube atomizer

    International Nuclear Information System (INIS)

    Yasuda, Seiji; Kakiyama, Hitoo

    1975-01-01

    Absorption spectra of various salts such as alkali metal salts, alkaline earth dichlorides, and ammonium halides were investigated and absorptions of some molecular species produced in the carbon tube were identified. The aqueous solution (20 μl) containing 1.0 mg/ml of each salt was placed in the carbon tube atomizer and heated in a similar manner to usual flameless atomic absorption method. D 2 -lamp was used as a continuous light source and argon gas was employed as an inert sheath gas. The spectra were obtained over the range of wavelength 200 to 350 nm. When alkali halides were feeded, the absorption spectra agreed with those of alkali halide vapors. Therefore, in such cases vapors of the alkali halides were probably produced by the sublimation or vaporization in the atomizer. The spectra of alkali perchlorates were considered to be those of alkali chlorides produced by the pyrolysis of the perchlorates in the atomizer. The absorptions of alkaline earth chlorides below 250 nm were probably due to their gaseous states. Sulfur dioxide was found to be produced by the pyrolysis of alkali sulfates, bisulfates and sulfites in the atomizer, Alkali phosphates and pyrophosphates gave almost identical spectra below 300 nm. Gamma band spectrum of nitrogen monoxide was observed from 200 to 240 nm during ashing at bout 330 0 C for alkali nitrates and nitrites. Ammonia vapor was produced from ammonium halides during drying at about 170 0 C. Although the absorptions of alkali carbonates and hydroxides were almost undetectable, the same spectra as those of alkali halides were observed by the addition of ammonium halides to the solutions of alkali compounds. This shows that alkali halides are produced in the atomizer by the addition of halide ions. (auth.)

  18. Calculation of optical and K pre-edge absorption spectra for ferrous iron of distorted sites in oxide crystals

    Science.gov (United States)

    Vercamer, Vincent; Hunault, Myrtille O. J. Y.; Lelong, Gérald; Haverkort, Maurits W.; Calas, Georges; Arai, Yusuke; Hijiya, Hiroyuki; Paulatto, Lorenzo; Brouder, Christian; Arrio, Marie-Anne; Juhin, Amélie

    2016-12-01

    Advanced semiempirical calculations have been performed to compute simultaneously optical absorption and K pre-edge x-ray absorption spectra of Fe2 + in four distinct site symmetries found in minerals. The four symmetries, i.e., a distorted octahedron, a distorted tetrahedron, a square planar site, and a trigonal bipyramidal site, are representative of the Fe2 + sites found in crystals and glasses. A particular attention has been paid to the definition of the p -d hybridization Hamiltonian which occurs for noncentrosymmetric symmetries in order to account for electric dipole transitions. For the different sites under study, an excellent agreement between calculations and experiments was found for both optical and x-ray absorption spectra, in particular in terms of relative intensities and energy positions of electronic transitions. To our knowledge, these are the first calculations of optical absorption spectra on Fe2 + placed in such diverse site symmetries, including centrosymmetric sites. The proposed theoretical model should help to interpret the features of both the optical absorption and the K pre-edge absorption spectra of 3 d transition metal ions and to go beyond the usual fingerprint interpretation.

  19. Studies on solvatochromic behavior of some monoazo derivatives using electronic absorption spectra

    Energy Technology Data Exchange (ETDEWEB)

    Sidir, Isa; Tasal, Erol; Guelseven, Yadigar [Department of Physics, Faculty of Arts and Sciences, Eskisehir Osmangazi University, 26480 Eskisehir (Turkey); Guengoer, Tayyar [Department of Physics, Faculty of Arts and Sciences, Akdeniz University, Antalya (Turkey); Berber, Halil [Department of Chemistry, Faculty of Sciences, Anadolu University, Eskisehir (Turkey); Oegretir, Cemil [Department of Chemistry, Faculty of Arts and Sciences, Eskisehir Osmangazi University, Eskisehir (Turkey)

    2009-06-15

    The electronic absorption spectra of 2',4'-dihydroxy-2-methoxyazobenzene and 4,2',4'-trihydroxyazobenzene molecules have been investigated in solvents with different polarities. The solvent dependent UV-vis spectral shifts, {nu}{sub max}, were analysed using some physical parameters such as refractive index, dielectric constant, Kamlet-Taft parameters, {alpha} (hydrogen bond donating ability) and {beta} (hydrogen bond accepting ability). The electronic transitions are assigned and the solvent induced spectral shifts have been analysed in relation to different solute-solvent interaction mechanisms using linear regression analysis. The results of fitting coefficients obtained from the analysis helped us to estimate the contribution of each type of interaction to the spectral shift in the molecule under consideration. It is concluded that the electronic character of the chemical nature of the solvent and the electronic character of substituents are the important factor for the observed solvatochromism. (author)

  20. kspectrum: an open-source code for high-resolution molecular absorption spectra production

    International Nuclear Information System (INIS)

    Eymet, V.; Coustet, C.; Piaud, B.

    2016-01-01

    We present the kspectrum, scientific code that produces high-resolution synthetic absorption spectra from public molecular transition parameters databases. This code was originally required by the atmospheric and astrophysics communities, and its evolution is now driven by new scientific projects among the user community. Since it was designed without any optimization that would be specific to any particular application field, its use could also be extended to other domains. kspectrum produces spectral data that can subsequently be used either for high-resolution radiative transfer simulations, or for producing statistic spectral model parameters using additional tools. This is a open project that aims at providing an up-to-date tool that takes advantage of modern computational hardware and recent parallelization libraries. It is currently provided by Méso-Star (http://www.meso-star.com) under the CeCILL license, and benefits from regular updates and improvements. (paper)

  1. Comparison of absorption spectra of adenocarcinoma and squamous cell carcinoma cervical tissue

    Science.gov (United States)

    Peresunko, O. P.; Zelinska, N. V.; Prydij, O. G.; Zymnyakov, D. A.; Ushakova, O. V.

    2013-12-01

    We studied a methods of assessment of a connective tissue of cervix in terms of specific volume of fibrous component and an optical density of staining of connective tissue fibers in the stroma of squamous cancer and cervix adenocarcinoma. An absorption spectra of blood plasma of the patients suffering from squamous cancer and cervix adenocarcinoma both before the surgery and in postsurgical periods were obtained. Linear dichroism measurements transmittance in polarized light at different orientations of the polarization plane relative to the direction of the dominant orientation in the structure of the sample of biotissues of stroma of squamous cancer and cervix adenocarcinoma were carried. Results of the investigation of the tumor tissues showed that the magnitude of the linear dichroism Δ is insignificant in the researched spectral range λ=280-840 nm and specific regularities in its change observed short-wave ranges.

  2. Effect of Pressure on Absorption Spectra of Lycopene in n-Hexane and CS2 Solvents

    Science.gov (United States)

    Zhang, Wei; Liu, Wei-Long; Zheng, Zhi-Ren; Huo, Ming-Ming; Li, Ai-Hua; Yang, Bin

    2010-01-01

    The absorption spectra of lycopene in n-hexane and CS2 are measured under high pressure and the results are compared with β-carotene. In the lower pressure range, the deviation from the linear dependence on the Bayliss parameter (BP) for β-carotene is more visible than that for lycopene. With the further increase of the solvent BP, the 0-0 bands of lycopene and β-carotene red shift at almost the same rate in n-hexane; however, the 0-0 band of lycopene red shifts slower than that of β-carotene in CS2. The origins of these diversities are discussed taking into account the dispersion interactions and structures of solute and solvent molecules.

  3. Effect of Pressure on Absorption Spectra of Lycopene in n-Hexane and CS2 Solvents

    International Nuclear Information System (INIS)

    Wei, Zhang; Wei-Long, Liu; Zhi-Ren, Zheng; Ming-Ming, Huo; Ai-Hua, Li; Bin, Yang

    2010-01-01

    The absorption spectra of lycopene in n-hexane and CS 2 are measured under high pressure and the results are compared with β-carotene. In the lower pressure range, the deviation from the linear dependence on the Bayliss parameter (BP) for β-carotene is more visible than that for lycopene. With the further increase of the solvent BP, the 0–0 bands of lycopene and β-carotene red shift at almost the same rate in n-hexane; however, the 0–0 band of lycopene red shifts slower than that of β-carotene in CS 2 . The origins of these diversities are discussed taking into account the dispersion interactions and structures of solute and solvent molecules. (atomic and molecular physics)

  4. Specific absorption spectra of hemoglobin at different PO2 levels: potential noninvasive method to detect PO2 in tissues.

    Science.gov (United States)

    Liu, Peipei; Zhu, Zhirong; Zeng, Changchun; Nie, Guang

    2012-12-01

    Hemoglobin (Hb), as one of main components of blood, has a unique quaternary structure. Its release of oxygen is controlled by oxygen partial pressure (PO2). We investigate the specific spectroscopic changes in Hb under different PO2 levels to optimize clinical methods of measuring tissue PO2. The transmissivity of Hb under different PO2 levels is measured with a UV/Vis fiber optic spectrometer. Its plotted absorption spectral curve shows two high absorption peaks at 540 and 576 nm and an absorption valley at 560 nm when PO2 is higher than 100 mm Hg. The two high absorption peaks decrease gradually with a decrease in PO2, whereas the absorption valley at 560 nm increases. When PO2 decreases to approximately 0 mm Hg, the two high absorption peaks disappear completely, while the absorption valley has a hypochromic shift (8 to 10 nm) and forms a specific high absorption peak at approximately 550 nm. The same phenomena can be observed in visible reflectance spectra of finger-tip microcirculation. Specific changes in extinction coefficient and absorption spectra of Hb occur along with variations in PO2, which could be used to explain pathological changes caused by tissue hypoxia and for early detection of oxygen deficiency diseases in clinical monitoring.

  5. Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments.

    Science.gov (United States)

    Meng, Yan; Wu, Qi; Chen, Lei; Wangmo, Sonam; Gao, Yang; Wang, Zhigang; Zhang, Rui-Qin; Ding, Dajun; Niehaus, Thomas A; Frauenheim, Thomas

    2013-12-21

    To promote possible applications of graphene in molecular identification based on stacking effects, in particular in recognizing aromatic amino acids and even sequencing nucleobases in life sciences, we comprehensively study the interaction between graphene segments and different cyclic organic hydrocarbons including benzene (C6H6), cyclohexane (C6H12), benzyne (C6H4), cyclohexene (C6H10), 1,3-cyclohexadiene (C6H8(1)) and 1,4-cyclohexadiene (C6H8(2)), using the density-functional tight-binding (DFTB) method. Interestingly, we find obviously different characteristics in Raman vibrational and ultraviolet visible absorption spectra of the small molecules adsorbed on the graphene sheet. Specifically, we find that both spectra involve clearly different characteristic peaks, belonging to the different small molecules upon adsorption, with the ones of ionized molecules being more substantial. Further analysis shows that the adsorptions are almost all due to the presence of dispersion energy in neutral cases and involve charge transfer from the graphene to the small molecules. In contrast, the main binding force in the ionic adsorption systems is the electronic interaction. The results present clear signatures that can be used to recognize different kinds of aromatic hydrocarbon rings on graphene sheets. We expect that our findings will be helpful for designing molecular recognition devices using graphene.

  6. Investigation of absorption spectra of Gafchromic EBT2 film's components and their impact on UVR dosimetry

    Science.gov (United States)

    Aydarous, Abdulkadir

    2016-05-01

    The absorption spectra of the EBT2 film's components were investigated in conjunction with its use for UVA dosimetry. The polyester (topside) and adhesive layers of the EBT2 film have been gently removed. Gafchromic™ EBT2 films with and without the protected layers (polyester and adhesive) were exposed to UVR of 365 nm for different durations. Thereafter, the UV-visible spectra were measured using a UV-visible spectrophotometer (Model Spectro Dual Split Beam, UVS-2700). Films were digitized using a Nikon CanoScan 9000F Mark II flatbed scanner. The dosimetric characteristics including film's uniformity, reproducibility and post-irradiation development were investigated. The color development of EBT2 and new modified EBT2 (EBT2-M) films irradiated with UVA was relatively stable (less than 1%) immediately after exposure. Based on this study, the sensitivity of EBT2 to UVR with wavelength between ~350 nm and ~390 nm can significantly be enhanced if the adhesive layer (~25 μm) is removed. The polyester layer plays almost no part on absorbing UVR with wavelength between ~320 nm and ~390 nm. Furthermore, various sensitivities for the EBT2-M film has been established depending on the wavelength of analysis.

  7. X-Ray Absorption Spectra of Amorphous Ices from GW Quasiparticle Calculation

    Science.gov (United States)

    Kong, Lingzhu; Car, Roberto

    2013-03-01

    We use a GW approach[2] to compute the x-ray absorption spectra of model low- and high-density amorphous ice structures(LDA and HDA)[3]. We include the structural effects of quantum zero point motion using colored-noise Langevin molecular dynamics[4]. The calculated spectra differences in the main and post edge region between LDA and HDA agree well with experimental observations. We attribute these differences to the presence of interstitial molecules within the first coordination shell range in HDA. This assignment is further supported by a calculation of the spectrum of ice VIII, a high-pressure structure that maximizes the number of interstitial molecules and, accordingly, shows a much weaker post-edge feature. We further rationalize the spectral similarity between HDA and liquid water, and between LDA and ice Ih in terms of the respective similarities in the H-bond network topology and bond angle distributions. Supported by grants DOE-DE-SC0005180, DOE DE-SC0008626 and NSF-CHE-0956500.

  8. Vacuum ultraviolet photochemistry of CH4 and isotopomers. II. Product channel fields and absorption spectra

    International Nuclear Information System (INIS)

    Wang, Jen-Han; Liu, Kopin; Min, Zhiyuan; Su, Hongmei; Bersohn, Richard; Preses, Jack; Larese, John Z.

    2000-01-01

    In part I of this work the relative velocities and anisotropies of the atomic H and D fragments from methane photolysis at 10.2 eV were measured. In this paper the relative abundance of the methyl and methylene fragments are reported. A complete set of quantum yields for the different photodissociation channels of each isotopomer is obtained by combining the two sets of data. Previously it was found that H atoms are almost four times more likely than D atoms to be ejected; now it is found that hydrogen molecule photofragments are much richer in H atoms than in D. Overall, the heavier D atoms are more likely than the H atoms to remain attached to the carbon atom. An implication for astrophysics is discussed. The VUV absorption spectra of CH 4 and CH 3 D are almost identical both at room temperature and 75 K. There is, as expected, no variation in the absorption spectrum with temperature. Evidence is given that all or almost all of the methylene is produced in the a 1 A 1 and not in the ground 3 B 1 state. (c) 2000 American Institute of Physics

  9. Simulation of attenuated total reflection infrared absorbance spectra: applications to automotive clear coat forensic analysis.

    Science.gov (United States)

    Lavine, Barry K; Fasasi, Ayuba; Mirjankar, Nikhil; Nishikida, Koichi; Campbell, Jay

    2014-01-01

    Attenuated total reflection (ATR) is a widely used sampling technique in infrared (IR) spectroscopy because minimal sample preparation is required. Since the penetration depth of the ATR analysis beam is quite shallow, the outer layers of a laminate or multilayered paint sample can be preferentially analyzed with the entire sample intact. For this reason, forensic laboratories are taking advantage of ATR to collect IR spectra of automotive paint systems that may consist of three or more layers. However, the IR spectrum of a paint sample obtained by ATR will exhibit distortions, e.g., band broadening and lower relative intensities at higher wavenumbers, compared with its transmission counterpart. This hinders library searching because most library spectra are measured in transmission mode. Furthermore, the angle of incidence for the internal reflection element, the refractive index of the clear coat, and surface contamination due to inorganic contaminants can profoundly influence the quality of the ATR spectrum obtained for automotive paints. A correction algorithm to allow ATR spectra to be searched using IR transmission spectra of the paint data query (PDQ) automotive database is presented. The proposed correction algorithm to convert transmission spectra from the PDQ library to ATR spectra is able to address distortion issues such as the relative intensities and broadening of the bands, and the introduction of wavelength shifts at lower frequencies, which prevent library searching of ATR spectra using archived IR transmission data.

  10. Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models.

    Science.gov (United States)

    Martínez-Fernández, L; Pepino, A J; Segarra-Martí, J; Banyasz, A; Garavelli, M; Improta, R

    2016-09-13

    The optical spectra of 5-methylcytidine in three different solvents (tetrahydrofuran, acetonitrile, and water) is measured, showing that both the absorption and the emission maximum in water are significantly blue-shifted (0.08 eV). The absorption spectra are simulated based on CAM-B3LYP/TD-DFT calculations but including solvent effects with three different approaches: (i) a hybrid implicit/explicit full quantum mechanical approach, (ii) a mixed QM/MM static approach, and (iii) a QM/MM method exploiting the structures issuing from molecular dynamics classical simulations. Ab-initio Molecular dynamics simulations based on CAM-B3LYP functionals have also been performed. The adopted approaches all reproduce the main features of the experimental spectra, giving insights on the chemical-physical effects responsible for the solvent shifts in the spectra of 5-methylcytidine and providing the basis for discussing advantages and limitations of the adopted solvation models.

  11. UV absorption spectra and kinetics for alkyl and alkyl peroxy radicals originating from di-tert-butyl ether

    DEFF Research Database (Denmark)

    Nielsen, O.J.; Sehested, J.; Langer, S.

    1995-01-01

    Alkyl, (CH3)(3)COC(CH3)(2)CH2, and alkyl peroxy, (CH3)(3)COC(CH3)(2)CH2O2, radicals from di-tert-butyl ether (DTBE), have been studied in the gas phase at 296 K. A pulse radiolysis UV absorption technique was used to measure the spectra and kinetics. Absorption cross sections were quantified over...

  12. Soft X-ray absorption spectra of aqueous salt solutions with highly charged cations in liquid microjets

    Energy Technology Data Exchange (ETDEWEB)

    Schwartz, Craig P.; Uejio, Janel S.; Duffin, Andrew M.; Drisdell, Walter S.; Smith, Jared D.; Saykally, Richard J.

    2010-03-11

    X-ray absorption spectra of 1M aqueous solutions of indium (III) chloride, yttrium (III) bromide, lanthanum (III) chloride, tin (IV) chloride and chromium (III) chloride have been measured at the oxygen K-edge. Relatively minor changes are observed in the spectra compared to that of pure water. SnCl{sub 4} and CrCl{sub 3} exhibit a new onset feature which is attributed to formation of hydroxide or other complex molecules in the solution. At higher energy, only relatively minor, but salt-specific changes in the spectra occur. The small magnitude of the observed spectral changes is ascribed to offsetting perturbations by the cations and anions.

  13. Pitfalls and artifacts in measuring absorption spectra and kinetics: the effect of stray light in the UV and red regions

    International Nuclear Information System (INIS)

    Czapski, Gideon; Ozeri, Yair; Goldstein, Sara

    2005-01-01

    Effects of stray light on absorption spectrum and kinetics are discussed. The extent of the stray light depends on the light source, monochromator, wavelength set by the instrument and the absorption of the sample at this wavelength. Effects of the stray light on the shape of the spectrum and the extinction coefficients are shown. Methods for determining the existence and extent of stray light are suggested and are especially relevant for studies using pulse radiolysis, flash photolysis, and stopped-flow techniques. The literature examples for artifacts due to stray light are presented for kinetics and absorption spectra

  14. DETERMINATION OF TOTAL MERCURY IN FISH TISSUES USING PYROLYSIS ATOMIC ABSORPTION SPECTROMETRY WITH GOLD AMALGAMATION

    Science.gov (United States)

    A simple and rapid procedure for measuring total mercury in fish tissues is evaluated and compared with conventional techniques. Using an automated instrument incorporating combustion, preconcentration by amalgamation with gold, and atomic absorption spectrometry (AAS), mill...

  15. Absorption spectra of H2-H2 pairs in the fundamental band

    International Nuclear Information System (INIS)

    Meyer, W.; Borysow, A.; Frommhold, L.

    1989-01-01

    For the computation of the induced-dipole moment, the collisional complex consisting of two H 2 molecules is treated like one molecule in the self-consistent-field and size-consistent, coupled electron pair approximations that separates correctly at distant range. The basis set accounts for 95% of the correlation energies. The radial transition matrix elements of the induced-dipole components are obtained for the two cases v 1 =v 2 =0 and v 1 =0,v 2 =1, where the v i are the vibrational quantum numbers of the interacting H 2 molecules (i=1 or 2). The dependence of these elements on the most important rotational states (j 1 , j 1 ',j 2 ,j 2 '=0,...,3) involved is obtained and seen to be significant in the fundamental band. The results are recast in a simple, but accurate analytical form that is used in a quantum formalism for computations of the spectral moments (sum rules) and line shapes of the collision-induced absorption spectra of molecular hydrogen pairs in the infrared 2.4-μm band. The calculations are based on a proven isotropic potential model that we have extended to account for effects of vibrational excitations. Numerical consistency of the line-shape calculations with the sum rules is observed at the 1% level. The comparison of the computational results with the available measurements at temperatures from 20 to 300 K shows agreement within the estimated uncertainties of the best measurements (∼10%). This fact suggests that theory is capable of predicting these spectra reliably at temperatures for which no measurements exist, with an accuracy that compares favorably with that of good laboratory measurements

  16. The TApIR experiment. IR absorption spectra of liquid hydrogen isotopologues; Das TApIR Experiment IR-Absorptionsspektren fluessiger Wasserstoffisotopologe

    Energy Technology Data Exchange (ETDEWEB)

    Groessle, Robin

    2015-11-27

    The scope of the thesis is the infrared absorption spectroscopy of liquid hydrogen isotopologues with the tritium absorption infrared spectroscopy (TApIR) experiment at the tritium laboratory Karlsruhe (TLK). The calibration process from the sample preparation to the reference measurements are described. A further issue is the classical evaluation of FTIR absorption spectra and the extension using the rolling circle filter (RCF) including the effects on statistical and systematical errors. The impact of thermal and nuclear spin temperature on the IR absorption spectra is discussed. An empirical based modeling for the IR absorption spectra of liquid hydrogen isotopologues is performed.

  17. UV absorption spectra, kinetics and mechanism for alkyl and alkyl peroxy radicals originating from t-butyl alcohol

    DEFF Research Database (Denmark)

    Langer, S.; Ljungström, E.; Sehested, J.

    1994-01-01

    Alkyl and alkyl peroxy radicals from 1-butyl alcohol (TBA), HOC (CH3)2CH2. and HOC(CH3)2CH2O2. have been studied in the ps phase at 298 K. Two techniques were used: pulse radiolysis UV absorption to measure the spectra and kinetics, and long path-length Fourier transform infrared spectroscopy (FTIR...

  18. Calculations of magnetic x-ray dichroism in the 3d absorption spectra of rare-earth compounds

    NARCIS (Netherlands)

    GOEDKOOP, JB; THOLE, BT; VANDERLAAN, G; SAWATZKY, GA; DEGROOT, FMF; FUGGLE, JC; de Groot, Frank|info:eu-repo/dai/nl/08747610X

    1988-01-01

    We present atomic calculations for the recently discovered magnetic x-ray dichroism (MXD) displayed by the 3d x-ray-absorption spectra of rare-earth compounds. The spectral shapes expected at T=0 K for linear polarization parallel and normal to the local magnetic field is given, together with the

  19. Exploration of faint absorption bands in the reflectance spectra of the asteroids by method of optimal smoothing: Vestoids

    Science.gov (United States)

    Shestopalov, D. I.; McFadden, L. A.; Golubeva, L. F.

    2007-04-01

    An optimization method of smoothing noisy spectra was developed to investigate faint absorption bands in the visual spectral region of reflectance spectra of asteroids and the compositional information derived from their analysis. The smoothing algorithm is called "optimal" because the algorithm determines the best running box size to separate weak absorption bands from the noise. The method is tested for its sensitivity to identifying false features in the smoothed spectrum, and its correctness of forecasting real absorption bands was tested with artificial spectra simulating asteroid reflectance spectra. After validating the method we optimally smoothed 22 vestoid spectra from SMASS1 [Xu, Sh., Binzel, R.P., Burbine, T.H., Bus, S.J., 1995. Icarus 115, 1-35]. We show that the resulting bands are not telluric features. Interpretation of the absorption bands in the asteroid spectra was based on the spectral properties of both terrestrial and meteorite pyroxenes. The bands located near 480, 505, 530, and 550 nm we assigned to spin-forbidden crystal field bands of ferrous iron, whereas the bands near 570, 600, and 650 nm are attributed to the crystal field bands of trivalent chromium and/or ferric iron in low-calcium pyroxenes on the asteroids' surface. While not measured by microprobe analysis, Fe 3+ site occupancy can be measured with Mössbauer spectroscopy, and is seen in trace amounts in pyroxenes. We believe that trace amounts of Fe 3+ on vestoid surfaces may be due to oxidation from impacts by icy bodies. If that is the case, they should be ubiquitous in the asteroid belt wherever pyroxene absorptions are found. Pyroxene composition of four asteroids of our set is determined from the band position of absorptions at 505 and 1000 nm, implying that there can be orthopyroxenes in all range of ferruginosity on the vestoid surfaces. For the present we cannot unambiguously interpret of the faint absorption bands that are seen in the spectra of 4005 Dyagilev, 4038

  20. Finite temperature effects on the X-ray absorption spectra of energy related materials

    Science.gov (United States)

    Pascal, Tod; Prendergast, David

    2014-03-01

    We elucidate the role of room-temperature-induced instantaneous structural distortions in the Li K-edge X-ray absorption spectra (XAS) of crystalline LiF, Li2SO4, Li2O, Li3N and Li2CO3 using high resolution X-ray Raman spectroscopy (XRS) measurements and first-principles density functional theory calculations within the eXcited electron and Core Hole (XCH) approach. Based on thermodynamic sampling via ab-initio molecular dynamics (MD) simulations, we find calculated XAS in much better agreement with experiment than those computed using the rigid crystal structure alone. We show that local instantaneous distortion of the atomic lattice perturbs the symmetry of the Li 1 s core-excited-state electronic structure, broadening spectral line-shapes and, in some cases, producing additional spectral features. This work was conducted within the Batteries for Advanced Transportation Technologies (BATT) Program, supported by the U.S. Department of Energy Vehicle Technologies Program under Contract No. DE-AC02-05CH11231.

  1. Simulation of X-ray absorption spectra with orthogonality constrained density functional theory.

    Science.gov (United States)

    Derricotte, Wallace D; Evangelista, Francesco A

    2015-06-14

    Orthogonality constrained density functional theory (OCDFT) [F. A. Evangelista, P. Shushkov and J. C. Tully, J. Phys. Chem. A, 2013, 117, 7378] is a variational time-independent approach for the computation of electronic excited states. In this work we extend OCDFT to compute core-excited states and generalize the original formalism to determine multiple excited states. Benchmark computations on a set of 13 small molecules and 40 excited states show that unshifted OCDFT/B3LYP excitation energies have a mean absolute error of 1.0 eV. Contrary to time-dependent DFT, OCDFT excitation energies for first- and second-row elements are computed with near-uniform accuracy. OCDFT core excitation energies are insensitive to the choice of the functional and the amount of Hartree-Fock exchange. We show that OCDFT is a powerful tool for the assignment of X-ray absorption spectra of large molecules by simulating the gas-phase near-edge spectrum of adenine and thymine.

  2. Theoretically predicted soft x-ray emission and absorption spectra of graphitic-structured BC2N

    Science.gov (United States)

    Muramatsu, Yasuji

    Theoretical B K, C K and N K x-ray emission/absorption spectra of three possible graphitic-structured BC2N clusters are predicted based on the B2p-, C2p-, and N2p- density-of-states (DOS) calculated by discrete variational (DV)-X[alpha] molecular orbital calculations. Several prominent differences in DOS spectral features among BC2Ns, h-BN, and graphite are confirmed from comparison of calculated B2p-, C2p-, and N2p-DOS spectra. These variations in the spectra allow BC2N structures to be positively identified by high-resolution x-ray emission/absorption spectroscopy in the B K, C K, and N K regions.

  3. A comparison of the modulated microwave absorption spectra of ceramic and powdered YBa2Cu3O7-δ samples

    International Nuclear Information System (INIS)

    Rubins, R.S.; Hutton, S.L.; Drumheller, J.E.; Jeong, D.Y.; Black, T.D.

    1990-01-01

    Flux trapping in the 9.3 GHz modulated microwave absorption spectra observed near 4 K from ceramic and powdered ceramic specimens of two separately prepared YBa 2 Cu 3 O 7-δ samples has been used to separate the intergranular and intragranular contributions to the spectra. In the denser, glassy sample, a broad absorption with a peak near 400 Oe for forward sweeps was observed with appreciable intensity after the maximum flux was trapped. This spectrum is attributed to intergranular junctions, since its relative intensity was reduced on powdering and suspending in wax. In the less dense, more uniform sample, the latter spectrum was appreciably weaker in both ceramic and powder. Both types of junction appear to contribute to the narrow low-field absorption which was observed after zero field cooling in all the samples

  4. Effects of excited state mixing on transient absorption spectra in dimers Application to photosynthetic light-harvesting complex II

    CERN Document Server

    Valkunas, L; Trinkunas, G; Müller, M G; Holzwarth, A R

    1999-01-01

    The excited state mixing effect is taken into account considering the difference spectra of dimers. Both the degenerate (homo) dimer as well as the nondegenerate (hetero) dimer are considered. Due to the higher excited state mixing with the two-exciton states in the homodimer, the excited state absorption (or the difference spectrum) can be strongly affected in comparison with the results obtained in the Heitler-London approximation. The difference spectrum of the heterodimer is influenced by two resonance effects (i) mixing of the ground state optical transitions of both monomers in the dimer and (ii) mixing of the excited state absorption of the excited monomer with the ground state optical transition in the nonexcited monomer. These effects have been tested by simulating the difference absorption spectra of the light-harvesting complex of photosystem II (LHC II) experimentally obtained with the 60 fs excitation pulses at zero delay times and various excitation wavelengths. The pairs of coupled chlorophylls...

  5. Optical-absorption spectra associated with shallow donor impurities in GaAs-(Ga,Al)As quantum-dots

    International Nuclear Information System (INIS)

    Silva Valencia, J.

    1995-08-01

    The binding energy of a hydrogenic donor impurity and the optical-absorption spectra associated with transitions between the n=1 valence level and the donor-impurity band were calculated for infinite barrier-well spherical GaAs-(Ga,Al)As quantum-dots of different radii, using the effective mass approximation within a variational scheme. An absorption peak associated with transitions involving impurities at the center of the well and a peak related with impurities at the edge of the dot were the main features observed for the different radii of the dots considered in the calculations. Also as a result of the higher electronic confinement in a quantum- dot, we found a much wider energy range of the absorption spectra when compared to infinite GaAs-(Ga,Al)As quantum-wells and quantum-well wires of width and diameter comparable to the diameter of the quantum dot. (author). 13 refs, 3 figs

  6. Ingestion of guar gum hydrolysate, a soluble fiber, increases calcium absorption in totally gastrectomized rats.

    Science.gov (United States)

    Hara, H; Suzuki, T; Kasai, T; Aoyama, Y; Ohta, A

    1999-01-01

    Gastrectomy induces osteopenia. We examined the effects of feeding a diet containing soluble dietary fiber, guar gum hydrolysate (GGH, 50 g/kg diet), on intestinal calcium absorption and bone mineralization in totally gastrectomized (Roux-en-Y esophagojejunostomy) rats by comparing them with those in two control groups (laparotomized and bypassed rats). In the bypassed rats, chyme bypassed the duodenum and upper jejunum without gastrectomy. In a second separate experiment, we compared calcium absorption and bone mineralization in the gastrectomized rats fed diets containing soluble and insoluble calcium salts and in bypassed rats fed insoluble calcium. In Experiment 1, apparent absorption of calcium supplied as a water-insoluble salt was more than 50% lower in gastrectomized rats than in the intact (laparotomized) or bypassed rats 3 wk after the start of feeding the test diets (P Calcium absorption was higher (P Experiment 2, absorption of soluble calcium in the gastrectomized rats did not differ from the absorption of calcium from calcium carbonate by bypassed rats. The soluble calcium pool in the cecal contents was significantly lower in gastrectomized rats (Experiment 1) than in intact or bypassed control rats, and was higher (P calcium absorption correlated most closely (r = 0.787, P calcium content was significantly lower in gastrectomized rats fed insoluble calcium than in bypassed rats fed the same diet, but was partially restored in the rats fed soluble calcium (Experiment 2). Bone calcium was not increased by feeding GGH in gastrectomized rats (Experiment 1). We conclude that the severely diminished calcium absorption following total gastrectomy is totally due to a decrease in calcium solubilization, and feeding GGH partially restores calcium absorption. The decrease in bone calcium that occurs as a result of gastrectomy is mainly due to diminished intestinal calcium absorption.

  7. Full-sky formulae for weak lensing power spectra from total angular momentum method

    International Nuclear Information System (INIS)

    Yamauchi, Daisuke; Taruya, Atsushi; Namikawa, Toshiya

    2013-01-01

    We systematically derive full-sky formulae for the weak lensing power spectra generated by scalar, vector and tensor perturbations from the total angular momentum (TAM) method. Based on both the geodesic and geodesic deviation equations, we first give the gauge-invariant expressions for the deflection angle and Jacobi map as observables of the CMB lensing and cosmic shear experiments. We then apply the TAM method, originally developed in the theoretical studies of CMB, to a systematic derivation of the angular power spectra. The TAM representation, which characterizes the total angular dependence of the spatial modes projected along a line-of-sight, can carry all the information of the lensing modes generated by scalar, vector, and tensor metric perturbations. This greatly simplifies the calculation, and we present a complete set of the full-sky formulae for angular power spectra in both the E-/B-mode cosmic shear and gradient-/curl-mode lensing potential of deflection angle. Based on the formulae, we give illustrative examples of non-vanishing B-mode cosmic shear and curl-mode of deflection angle in the presence of the vector and tensor perturbations, and explicitly compute the power spectra

  8. Time resolved spectra in the infrared absorption and emission from shock heated hydrocarbons

    Science.gov (United States)

    Bauer, S. H.; Borchardt, D. B.

    1990-07-01

    We have extended the wavelength range of our previously constructed multichannel, fast recording spectrometer to the mid-infrared. With the initial configuration, using a silicon-diode (photovoltaic) array, we recorded light intensities simultaneously at 20 adjacent wavelengths, each with 20 μs time resolution. For studies in the infrared the silicon diodes are replaced by a 20 element PbSe (photoconducting) array of similar dimensions (1×4 mm/element), cooled by a three-stage thermoelectric device. These elements have useful sensitivities over 1.0-6.7 μm. Three interchangeable gratings in a 1/4 m monochromator cover the following spectral ranges: 1.0-2.5 μm (resolution 33.6 cm-1) 2.5-4.5 μm (16.8 cm-1) 4.0-6.5 μm (16.7 cm-1). Incorporated in the new housing there are individually controlled bias-power sources for each detector, two stages of analogue amplification and a 20-line parallel output to the previously constructed digitizer, and record/hold computer. The immediate application of this system is the study of emission and absorption spectra of shock heated hydrocarbons-C2H2, C4H4 and C6H6-which are possible precursors of species that generate infrared emissions in the interstellar medium. It has been recently proposed that these radiations are due to PAH that emit in the infrared upon relaxation from highly excited states. However, it is possible that such emissions could be due to shock-heated low molecular-weight hydrocarbons, which are known to be present in significant abundances, ejected into the interstellar medium during stellar outer atmospheric eruptions. The full Swan band system appeared in time-integrated emission spectra from shock heated C2H2 (1% in Ar; T5eq~=2500K) no soot was generated. At low resolution the profiles on the high frequency side of the black body maximum show no distinctive features. These could be fitted to Planck curves, with temperatures that declined with time from an initial high that was intermediate between T5 (no

  9. Study of electron transition energies between anions and cations in spinel ferrites using differential UV–vis absorption spectra

    International Nuclear Information System (INIS)

    Xue, L.C.; Wu, L.Q.; Li, S.Q.; Li, Z.Z.; Tang, G.D.; Qi, W.H.; Ge, X.S.; Ding, L.L.

    2016-01-01

    It is very important to determine electron transition energies (E_t_r) between anions and different cations in order to understand the electrical transport and magnetic properties of a material. Many authors have analyzed UV–vis absorption spectra using the curve (αhν)"2 vs E, where α is the absorption coefficient and E(=hν) is the photon energy. Such an approach can give only two band gap energies for spinel ferrites. In this paper, using differential UV–vis absorption spectra, dα/dE vs E, we have obtained electron transition energies (E_t_r) between the anions and cations, Fe"2"+ and Fe"3"+ at the (A) and [B] sites and Ni"2"+ at the [B] sites for the (A)[B]_2O_4 spinel ferrite samples Co_xNi_0_._7_−_xFe_2_._3O_4 (0.0≤x≤0.3), Cr_xNi_0_._7Fe_2_._3_−_xO_4 (0.0≤x≤0.3) and Fe_3O_4. We suggest that the differential UV–vis absorption spectra should be accepted as a general analysis method for determining electron transition energies between anions and cations.

  10. Absorption spectra of trapped holes in anatase TiO2

    DEFF Research Database (Denmark)

    Zawadzki, Pawel

    2013-01-01

    absorption spectroscopy (TAS), but the understanding of the optical absorption due to trapped carriers in TiO2 is incomplete. On the basis of the generalized Δ self-consistent field density functional theory (Δ-SCF DFT) calculations, we attribute the experimentally observed absorption band at 430-550 nm...

  11. Continuum and discrete pulsed cavity ring down laser absorption spectra of Br2 vapor.

    Science.gov (United States)

    Sharma, Ramesh C; Huang, Hong-Yi; Chuang, Wang-Ting; Lin, King-Chuen

    2005-07-01

    The absorption cross-sections at room temperature are reported for the first time, of Br2 vapor in overlapping bound-free and bound-bound transition of A(3)pi1u Br2. We obtained discrete absorption cross-section in the rotational structure, the continuum absorption cross-sections, and were also able to measure the absorption cross-section in separate contribution of A(3)pi1u Br2. The absorption cross-sections are increasing with increasing excitation energy in the wavelength region 510-535 nm.

  12. Infrared absorption spectra of gaseous HD. II. Collision-induced fundamental band of HD in HD--Ne and HD--Ar mixtures at room temperature

    International Nuclear Information System (INIS)

    Prasad, R.D.G.; Reddy, S.P.

    1976-01-01

    The collision-induced infrared absorption spectra of the fundamental band of HD in binary mixtures of HD with Ne and Ar at room temperature have been studied with an absorption path length of 105.2 cm for different base densities of HD in the range 8--20 amagat and a number of total gas densities up to 175 amagat. The observed features of the profiles of the enhancement of absorption in these mixtures resemble closely those of the corresponding profiles of the fundamental band of H 2 in binary mixtures with Ne and Ar. The binary absorption coefficients of the band obtained from the measured integrated intensities are (1.84 +- 0.06) x 10 -35 and (4.41 +- 0.06) x 10 -35 cm 6 s -1 for HD--Ne and HD--Ar, respectively. The characteristic half-width parameters, delta/subd/ and delta/subc/ of the overlap transitions and delta/subq/ (and delta/subq//sub prime/) of the quadrupolar transitions, are obtained from an analysis of the profiles of the enhancement of absorption in both these mixtures. The quantity delta/subc/ which is the half-width of the intercollisional interference dip of the Q branch increases with the density of the perturbing gas Ne or Ar, and for HD--Ne it varies in a manner similar to that for HD--He as described in Paper I of this series

  13. Changes in intestinal absorption of nutrients and brush border glycoproteins after total parenteral nutrition in rats.

    Science.gov (United States)

    Miura, S; Tanaka, S; Yoshioka, M; Serizawa, H; Tashiro, H; Shiozaki, H; Imaeda, H; Tsuchiya, M

    1992-01-01

    The effect of total parenteral nutrition on nutrients absorption and glycoprotein changes of brush border membrane was examined in rat small intestine. In total parenteral nutrition rats, a marked decrease in activity of brush border enzymes was observed mainly in the proximal and middle segments of the intestine. Galactose perfusion of jejunal segment showed that hexose absorption was significantly inhibited, while intestinal absorption of glycine or dipeptide, glycylglycine was not significantly affected by total parenteral nutrition treatment. When brush border membrane glycoprotein profile was examined by [3H]-glucosamine or [3H]-fucose incorporation into jejunal loops, significant changes were observed in the glycoprotein pattern of brush border membrane especially in the high molecular weight range over 120 kDa after total parenteral nutrition treatment, suggesting strong dependency of glycoprotein synthesis on luminal substances. Molecular weight of sucrase isomaltase in brush border membrane detected by specific antibody showed no significant difference, however, in total parenteral nutrition and control rats. Also, molecular weight of specific sodium glucose cotransporter of intestinal brush border membrane detected by selective photoaffinity labelling was not altered in total parenteral nutrition rats. It may be that prolonged absence of oral food intake may produce significant biochemical changes in brush border membrane glycoprotein and absorptive capacity of small intestine, but these changes were not observed in all brush border membrane glycoproteins. Images Figure 1 Figure 2 Figure 3 Figure 4 PMID:1582592

  14. On the interpretation of total current spectroscopy (TCS) spectra from MoS2 crystals

    International Nuclear Information System (INIS)

    Mohamed, M.H.; Moeller, P.J.

    1981-01-01

    Total Current Spectroscopy (TCS) spectra from MoS 2 (0001) face for three different angles of incidence of the primary beam with respect to the c-axis as well as TCS spectrum from an edge surface cut perpendicularly to the (001) face of a molybdenite crystal are given. Energy positions of the TCS structure are found to be independent of the variations in the angle of incidence of the primary beam and also of the change of crystal face. From this it is concluded that the fine structure in the TCS spectra from molybdenite crystal for the primary energies studied is due to electron-electron scattering and not to Bragg interference effects. (author)

  15. $\\beta$-decay studies using total absorption techniques some recent results

    CERN Document Server

    Algora, A; García-Borge, M J; Cano-Ott, D; Collatz, R; Courtin, S; Dessagne, P; Fraile-Prieto, L M; Gadea, A; Gelletly, W; Hellström, M; Janas, Z; Jungclaus, A; Karny, M; Kirchner, R; Maréchal, F; Miehé, C; Moroz, F; Nacher, E; Poirier, E; Roeckl, E; Rubio, B; Rykaczewski, K; Scornet, G L; Taín, J L; Tengblad, O; Wittmann, V

    2004-01-01

    $\\beta$-decay experiments, are a primary source of information for nuclear structure studies and at the same time complementary to in-beam investigations far from stability. Although both types of experiment are mainly based on $\\gamma$-ray spectroscopy, they face different experimental problems. The so-called $\\textit{Pandemonium effect}$ is a critical problem in $\\beta$-decay. In this contribution we will present a solution to this problem using total absorption spectroscopy methods. We will also present some examples of experiments carried out with the total absorption spectrometers TAS at GSI and Lucrecia recently installed at CERN. (25 refs).

  16. Beta-decay studies using total absorption techniques: some recent results

    Energy Technology Data Exchange (ETDEWEB)

    Algora, A.; Rubio, B.; Nacher, E.; Cano O, D.; Tain, J.L.; Gadea, A. [lnstituto de Fisica Corpuscular, Apartado Oficial 22085, 46071 Valencia (Spain); Batist, L.; Moroz, F.; Wittmann, V. [St. Petersburg Nuclear Physics Institute, RU-188-350 Gatchina, (Russian Federation); Borge, M.J.G.; Jungclaus, A.; Tengblad, O. [Instituto Estructura de la Materia, E-28006 Madrid (Spain); Collatz, R.; Hellstrom, M.; Kirchner, R.; Roeckl, E. [Gesellschaft fur Schwerionenforschung, D-64291 Darmstadt (Germany); Courtin, H.; Dessagne, Ph.; Miehe, C.; Marechal, F.; Poirier, E. [lnstitut de Recherches Subatomiques, IN2P3-CNRS, F-67037 Strassbourg Cedex 2 (France); Fraile, L.M. [ISOLDE, Division EP, CERN, CH-1211 Geneva (Switzerland); Gelletly, W. [University of Surrey, Guildford GU2 7XH (United Kingdom); Janas, Z.; Karny, M.; Rykaczewski, K. [University of Warsaw, PL-00-681, Warsaw (Poland); Le Scornet, G. [CSNSM, 91405 Orsay (France)

    2004-12-01

    Beta-decay experiments are a primary source of information for nuclear structure studies and at the same time complementary to in-beam investigations far from stability. Although both types of experiment are mainly based on {gamma} ray spectroscopy, they face different experimental problems. The so called Pandemonium effect [1] is a critical problem in {beta}-decay. In this contribution we will present a solution to this problem using total absorption spectroscopy methods. We will also present some examples of experiments carried out with the total absorption spectrometers TAS at GSI and Lucrecia recently installed at CERN. (Author) 25 refs., 4 figs.

  17. Measurements of the effective total and resonance absorption cross sections for zircaloy-2 and zirconium

    Energy Technology Data Exchange (ETDEWEB)

    Kocic, A; Markovic, V [Institute of nuclear sciences Boris Kidric, Vinca, Beograd (Yugoslavia)

    1967-04-15

    Zirconium and zircaloy-2 alloy, as constructive materials, have found wide application in reactor technology, especially in heavy water systems for two reasons: a) low neutron absorption cross section, b) good mechanical properties. The thickness of the zirconium and zircaloy-2 for different applications varies from several tenths of a millimeter to about ten millimeters. Therefore, to calculate reactor systems it is desirable to know the effective neutron absorption cross section for the range of thicknesses mention above. The thermal neutron cross sections for these materials are low and no appreciable variation of the effective neutron cross section occurs even for the largest thicknesses. However, this is not true for effective resonance absorption. On the other hand, due to the lack of detailed knowledge of the zirconium resonances, calculations of the effective resonance integrals cannot be performed. Therefore it is necessary to measure the effective total and resonance absorption cross section for zirconium (author)

  18. Time-dependent radiolytic yields at room temperature and temperature-dependent absorption spectra of the solvated electrons in polyols

    International Nuclear Information System (INIS)

    Lin Mingzhang; Mostafavi, M.; Lampre, I.; Muroya, Y.; Katsumura, Y.

    2007-01-01

    The molar extinction coefficients at the absorption maximum of the solvated electron spectrum have been evaluated to be 900, 970, and 1000 mol -1 ·m 2 for 1,2-ethanediol (12ED), 1,2-propanediol (12PD), and 1,3-propanediol (13PD), respectively. These values are two-third or three-fourth of the value usually reported in the published report. Picosecond pulse radiolysis studies have aided in depicting the radiolytic yield of the solvated electron in these solvents as a function of time from picosecond to microsecond. The radiolytic yield in these viscous solvents is found to be strongly different from that of the water solution. The temperature dependent absorption spectra of the solvated electron in 12ED, 12PD, and 13PD have been also investigated. In all the three solvents, the optical spectra shift to the red with increasing temperature. While the shape of the spectra does not change in 13PD, a widening on the blue side of the absorption band is observed in 12ED and 12PD at elevated temperatures. (authors)

  19. Electronic structure of some adenosine receptor antagonists. III. Quantitative investigation of the electronic absorption spectra of alkyl xanthines

    Science.gov (United States)

    Moustafa, H.; Shalaby, Samia H.; El-sawy, K. M.; Hilal, Rifaat

    2002-07-01

    Quantitative and comparative investigation of the electronic absorption spectra of theophylline, caffeine and their derivatives is reported. The spectra of theophylline, caffeine and theobromine were compared to establish the predominant tautomeric species in solution. This comparison, analysis of solvent effects and assignments of the observed transitions via MO computations indicate the exits of only one tautomeric species in solution that is the N7 form. A low-lying triplet state was identified which corresponds to a HOMO-LUMO transition. This relatively long-lived T 1 state is always less polar than the ground state and may very well underlie the photochemical reactivity of alkyl xanthines. Substituents of different electron donating or withdrawing strengths and solvent effects are investigated and analyzed. The present analysis is facilitated via computer deconvolution of the observed spectra and MO computation.

  20. Experimental and theoretical studies of the VUV emission and absorption spectra of H2, HD and D2 molecules

    International Nuclear Information System (INIS)

    Roudjane, M.

    2007-12-01

    The aim of this thesis is to carry out an experimental study of the absorption and emission spectra of the D 2 and HD isotopes, with high resolution, in the VUV domain and to supplement it by a theoretical study of the excited electronic states involved in the observed transitions. The emission spectra of HD and D 2 are produced by Penning discharge source operating under low pressure and are recorded in the spectral range 78 - 170 nm. The recorded spectra contains more than 20.000 lines. The analysis of the spectrum consists in identifying and assigning the lines to the electronic transitions between energy levels of the molecule. The present analysis is based on our theoretical calculations of the ro-vibrational energy levels of the excited electronic states and the transition probabilities from these states towards the energy levels of the fundamental state. The theoretical results are obtained by resolving the coupled equations between the excited electronic states B 1 Σ u 1 , B' 1 Σ u 1 , C 1 Π u 1 and D 1 Π u 1 , taking into account the nonadiabatic couplings between these states, and they are obtained in the adiabatic approximation for the excited electronic states B''B-bar 1 Σ u + , D' 1 Π u 1 and D'' 1 Π u 1 . The equations are resolved using a modern method based on the discretization variables representation method. In addition, we have carried out a study of the absorption spectra of the HD and D 2 molecules

  1. Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. III. Exact stochastic path integral evaluation.

    Science.gov (United States)

    Moix, Jeremy M; Ma, Jian; Cao, Jianshu

    2015-03-07

    A numerically exact path integral treatment of the absorption and emission spectra of open quantum systems is presented that requires only the straightforward solution of a stochastic differential equation. The approach converges rapidly enabling the calculation of spectra of large excitonic systems across the complete range of system parameters and for arbitrary bath spectral densities. With the numerically exact absorption and emission operators, one can also immediately compute energy transfer rates using the multi-chromophoric Förster resonant energy transfer formalism. Benchmark calculations on the emission spectra of two level systems are presented demonstrating the efficacy of the stochastic approach. This is followed by calculations of the energy transfer rates between two weakly coupled dimer systems as a function of temperature and system-bath coupling strength. It is shown that the recently developed hybrid cumulant expansion (see Paper II) is the only perturbative method capable of generating uniformly reliable energy transfer rates and emission spectra across a broad range of system parameters.

  2. pH-dependent absorption spectra of rhodopsin mutant E113Q: On the role of counterions and protein

    Science.gov (United States)

    Xie, Peng; Zhou, Panwang; Alsaedi, Ahmed; Zhang, Yan

    2017-03-01

    The absorption spectra of bovine rhodopsin mutant E113Q in solutions were investigated at the molecular level by using a hybrid quantum mechanics/molecular mechanics (QM/MM) method. The calculations suggest the mechanism of the absorption variations of E113Q at different pH values. The results indicate that the polarizations of the counterions in the vicinity of Schiff base under protonation and unprotonation states of the mutant E113Q would be a crucial factor to change the energy gap of the retinal to tune the absorption spectra. Glu-181 residue, which is close to the chromophore, cannot serve as the counterion of the protonated Schiff base of E113Q in dark state. Moreover, the results of the absorption maximum in mutant E113Q with the various anions (Cl-, Br-, I- and NO3-) manifested that the mutant E113Q could have the potential for use as a template of anion biosensors at visible wavelength.

  3. Beta-decay of 103In studied by using a total absorption spectrometer

    International Nuclear Information System (INIS)

    Karny, M.; Batist, L.; Moroz, F.; Wittmann, V.; Brown, B. A.; Cano-Ott, D.; Gadea, A.; Rubio, B.; Tain, J. L.; Collatz, R.; Guglielmetti, A.; Hellstroem, M.; Hu, Z.; Kirchner, R.; Roeckl, E.; Shibata, M.; Grzywacz, R.; Janas, Z.; Plochocki, A.; Szerypo, J.

    1998-01-01

    The β decay of the neutron-deficient isotope 103 In was investigated by using total absorption γ-ray spectrometry on mass-separated sources. The measurement reveals a high-lying resonance of the β-decay strength in striking disagreement with high-resolution γ-ray data. The result is discussed in comparison with shell-model predictions

  4. ABSORPTION-SPECTRA OF HUMAN FETAL AND ADULT OXYHEMOGLOBIN, DE-OXYHEMOGLOBIN, CARBOXYHEMOGLOBIN, AND METHEMOGLOBIN

    NARCIS (Netherlands)

    ZIJLSTRA, WG; MEEUWSENVANDERROEST, WP

    We determined the millimolar absorptivities of the four clinically relevant derivatives of fetal and adult human hemoglobin in the visible and near-infrared spectral range (450-1000 nm). As expected, spectral absorption curves of similar shape were found, but the small differences between fetal and

  5. Measurement of total-body cobalt-57 vitamin B12 absorption with a gamma camera

    International Nuclear Information System (INIS)

    Cardarelli, J.A.; Slingerland, D.W.; Burrows, B.A.; Miller, A.

    1985-01-01

    Previously described techniques for the measurement of the absorption of [ 57 Co]vitamin B 12 by total-body counting have required an iron room equipped with scanning or multiple detectors. The present study uses simplifying modifications which make the technique more available and include the use of static geometry, the measurement of body thickness to correct for attenuation, a simple formula to convert the capsule-in-air count to a 100% absorption count, and finally the use of an adequately shielded gamma camera obviating the need of an iron room

  6. Approaching total absorption at near infrared in a large area monolayer graphene by critical coupling

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yonghao; Chadha, Arvinder; Zhao, Deyin; Shuai, Yichen; Menon, Laxmy; Yang, Hongjun; Zhou, Weidong, E-mail: wzhou@uta.edu [Nanophotonics Lab, Department of Electrical Engineering, University of Texas at Arlington, Arlington, Texas 76019 (United States); Piper, Jessica R.; Fan, Shanhui [Ginzton Laboratory, Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States); Jia, Yichen; Xia, Fengnian [Department of Electrical Engineering, Yale University, New Haven, Connecticut 06520 (United States); Ma, Zhenqiang [Department of Electrical and Computer Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States)

    2014-11-03

    We demonstrate experimentally close to total absorption in monolayer graphene based on critical coupling with guided resonances in transfer printed photonic crystal Fano resonance filters at near infrared. Measured peak absorptions of 35% and 85% were obtained from cavity coupled monolayer graphene for the structures without and with back reflectors, respectively. These measured values agree very well with the theoretical values predicted with the coupled mode theory based critical coupling design. Such strong light-matter interactions can lead to extremely compact and high performance photonic devices based on large area monolayer graphene and other two–dimensional materials.

  7. Effect of optical pumping on absorption spectra for the doppler broadened rubidium

    International Nuclear Information System (INIS)

    Shin, Seo Ro; Noh, Heung Ryoul

    2008-01-01

    The absorption of a laser beam in the Doppler broadened atomic vapor cell is one of the simplest problems in atomic physics. Although many reports on theoretical and experimental studies of linear absorption have been reported, the effect of optical pumping on the absorption coefficient has not been studied in detail. In this presentation, we present a theoretical and experimental study on linear absorption for the Doppler broadened rubidium vapor cell. The absorption coefficient of a σ"+"(or π)polarized laser beam was calculated as a function of the laser frequency for the various laser intensities. The calculated results were compared with the experimental results. Figure 1(a) shows the calculated absorption coefficient of the π polarized laser beam for the transition F"g"=1→F"e"=0,1,2 of the "87"Rb atom. The diameter of the laser beam was 3mm and the intensity was I=0 and I=0.1I"8"(I"8"=16.2W/m"2"). The peak values for various intensities are shown in Fig. 1(b). We found that the absorption coefficient for the transition from the lower hyperfine state decreased with the increased laser intensity, whereas that for the transition from the upper hyperfine state increased(decreased)for the σ"+"(π)polarized laser beam

  8. Research of electronic absorption spectra of benzazols derivatives by ab initio calculations

    Science.gov (United States)

    Irgibaeva, I. S.; Birimzhanova, D. A.; Barashkov, N. N.

    Using the method of density functional theory in approximating B3LYP with the basis set 6-31G* the computations of structures and UV-vis spectra (TDDFT method) of benzazols derivatives were performed. The comparison of estimated electron spectra with the observed ones was made indicating good agreement of theoretically obtained results with experiment. Moreover these compounds have distinctive spectral-luminescent properties (large stokes shift) because of intramolecular proton transfer in excited state.

  9. Approaching total absorption of graphene strips using a c-Si subwavelength periodic membrane

    Science.gov (United States)

    Sang, Tian; Wang, Rui; Li, Junlang; Zhou, Jianyu; Wang, Yueke

    2018-04-01

    Approaching total absorption of graphene strips at near infrared using a crystalline-silicon (c-Si) subwavelength periodic membrane (SPM) is presented. The absorption in graphene strips in a c-Si SPM is enhanced by a resonant tip, which is resulted from the coupling between the guided mode and the radiation mode through symmetry breaking of the structure at near-normal incidence. The enhancement of the electric field intensity is increased 1939 times and the group velocity of light is decreased to 3.55 ×10-4c at resonance, and 99.3% absorption in graphene strips can be achieved by critical coupling at the incident angle of 2°. High absorption of the graphene strips can be maintained as the etching thickness, the strip width, and the period are altered. When this type of c-Si SPM with graphene strips is used in refractive index sensors, it shows excellent sensing properties due to its stable near-unity absorption.

  10. Donor-related optical absorption spectra in GaAs-(Ga,Al)As quantum wells: hydrostatic pressure effects

    International Nuclear Information System (INIS)

    Lopez, S.Y.; Duque, C.A.; Porras-Montenegro, N.

    2004-01-01

    Full text: Donor-related optical-absorption spectra for GaAs-(Ga,Al)As quantum wells under hydrostatic pressure are investigated. A variational procedure in the e effective-mass approximation is used in order to obtain binding energies and wave functions. As a general feature, we observe that the binding energy increases with the pressure and with the decreasing of the width of the well. The pressure-related Γ-X crossover has been taken into account in the whole calculation. For the low-pressure regime we observe a linear binding energy behavior, whereas for high pressure the main effect associated with the height of the barrier is the bending of the binding energy curves towards smaller values. Two special structures in the density of impurity states and in the donor-related optical-absorption spectra are observed: an edge associated with transitions involving impurities at the center of the well and a peak associated with transitions related to impurities at the edges of the quantum well. Also, we observe shifts to higher energies of the density of impurity states as a function of the binding energy, as well as changes in the intensity with a red shift of the absorption effect with the hydrostatic pressure. (author)

  11. Laboratory Measurements of Mass Specific Absorption Spectra for Suites of Black Carbon-like, Biomass Burning and Mineral Dust Aerosols

    Science.gov (United States)

    Radney, J.; Zangmeister, C.

    2017-12-01

    Light-absorbing atmospheric aerosols can be grouped into three categories: black carbon (BC), brown carbon (BrC) or mineral dust (MD). In many cases, the absorption of these species is best quantified using a mass-specific absorption cross section (MAC) since the particles are in the Rayleigh regime (BC) or optically thin (BrC and MD); notably, MAC values are both traceable to the SI and transferrable between photoacoustic spectroscopy and filter-based absorption measurements. Here, we present laboratory measurements of MAC for all three light-absorbing aerosol classes. Particles were size- and mass-selected using a differential mobility analyzer and aerosol particle mass analyzer, respectively, with absorption coefficients (αabs) and number concentrations (N) being measured by a broadband photoacoustic spectrometer and condensation particle counter, respectively. This suite of instrumentation allows for direct quantification of MAC from the measured parameters (MAC = αabs/Nmp). Further, the measurements contained > 8 data points spanning λ = 405 nm to 840 nm allowing for spectral curvatures (i.e. the Absorption Angstrom Exponent or AAE) to be fit from many data points versus the more common 2-point interpolations. For the carbonaceous, BC-like aerosols - five samples generated from flames, spark discharge soot (i.e. fullerene soot), graphene, reduced graphene oxide (rGO), and fullerene (C60) - we found: 1) measured MAC ranged between 2.4 m2 g-1 and 8.6 m2 g-1 at λ = 550 nm, 2) most AAEs ranged between 0.5 and 1.3; C60 AAE was 7.5 ± 0.9 and 3) MAC spectra were dependent on fuel type and formation conditions. For BrC particles generated from smoldering combustion of 3 hardwood (Oak, Hickory and Mesquite) and 3 softwood species (Western redcedar, Blue spruce and Baldcypress), we found: 1) median MAC values ranged from 1.4 x 10-2 m2 g-1 to 7.9 x 10-2 m2 g-1 at λ = 550 nm, 2) AAE values ranged between 3.5 and 6.2, and 3) Oak, Western redcedar and Blue spruce

  12. Absorption spectra and Faraday effect in Cs2NaNdCl6 and Cs2NaPrCl6 crystals

    International Nuclear Information System (INIS)

    Ehdel'man, I.S.; Galanov, E.K.; Kokov, I.T.; Malakhovskij, A.V.; Anistratov, A.T.

    1985-01-01

    The paper is devoted to studying absorption spectra and the Faraday effect in Cs 2 NaNdCl 6 and Cs 2 NaPrCl 6 crystals. The absorption spectra and Faraday effect were measured at room temperature in the range of 9000-30000 cmsup(-1) (0.33-1.2 μm) in 0-10 kOe magnetic fields. The absorption spectra produced contain several groups of intense absorption bands resulted from intraconfiguration electron transitions in rare-earth cations. The Faraday spectra in the whole range studied for both crystals have the form of smoothly dipping curves when increasing wavelength. The form of these curves testifies to prevailing contribution of strong electron transitions lying in a nearer UV region to the Faraday effect

  13. Fundamental quantification procedure for total reflection X-ray fluorescence spectra analysis and elements determination

    International Nuclear Information System (INIS)

    Wegrzynek, D.; Holynska, B.

    1997-01-01

    A method for the determination of the concentrations of elements in particulate-like samples measured in total reflection geometry is proposed. In the proposed method the fundamental parameters are utilized for calculating the sensitivities of elements and an internal standard is used to account for the unknown mass per unit area of a sample and geometrical constant of the spectrometer. The modification of the primary excitation spectrum on its way to a sample has been taken into consideration. The concentrations of the elements to be determined are calculated simultaneously with the spectra deconvolution procedure. In the process of quantitative analysis the intensities of all X-ray peaks corresponding to K and L-series lines present in the analyzed spectrum are taken into account. (Author)

  14. The effect of pathological processes on absorption and scattering spectra of samples of bile and pancreatic juice

    Science.gov (United States)

    Giraev, K. M.; Ashurbekov, N. A.; Magomedov, M. A.; Murtazaeva, A. A.; Medzhidov, R. T.

    2015-07-01

    Spectra of optical transmission coefficients and optical reflectance for bile and pancreatic juice samples were measured experimentally for different forms of pathologies of the pancreas within the range of 250-2500 nm. The absorption and scattering spectra, as well as the spectrum of the anisotropy factor of scattering, were determined based on the results obtained using the reverse Monte Carlo method. The surface morphology for the corresponding samples of the biological media was studied employing electron microscopy. The dynamics of the optical properties of the biological media was determined depending on the stage of the pathology. It has been demonstrated that the results of the study presented are in a good agreement with pathophysiological data and could supplement and broaden the results of conventional methods for diagnostics of the pancreas.

  15. Upper limits for stratospheric H2O2 and HOCl from high resolution balloon-borne infrared solar absorption spectra

    Science.gov (United States)

    Larsen, J. C.; Rinsland, C. P.; Goldman, A.; Murcray, D. G.; Murcray, F. J.

    1985-01-01

    Solar absorption spectra from two stratospheric balloon flights have been analyzed for the presence of H2O2 and HOCl absorption in the 1230.0 to 1255.0 per cm region. The data were recorded at 0.02 per cm resolution during sunset with the University of Denver interferometer system on October 27, 1978 and March 23, 1981. Selected spectral regions were analyzed with the technique of nonlinear least squares spectral curve fitting. Upper limits of 0.33 ppbv for H2O2 and 0.36 ppbv for HOCl near 28 km are derived from the 1978 flight data while upper limits of 0.44 ppbv for H2O2 and 0.43 ppbv for HOCl at 29.5 km are obtained from the 1981 flight data.

  16. Combined effect of solvents and gamma irradiation on the infrared absorption spectra of polyethylene terephthalate

    International Nuclear Information System (INIS)

    Rabie, S.M.; ElBially, A.; Elshourbaguie, S.

    1991-01-01

    The combined effect of solvents and gamma irradiation on the intensities of infrared absorption bands of polyethylene terephthalate, particularly the bands sensitive to conformational changes, were studied. The results revealed that solvent treatment of PET results in significant changes in the intensities of its infrared absorption bands and the exposure of PET to gamma radiation in the presence of solvents helps in the appearance of the two bands at 1550 and 1630 cm . Also, the combined effect of solvents and gamma irradiation on the intensities of the absorption bands is greater than the effect of each agent alone. The extent of the induced changes depends on the nature of solvent and the applied dosage. Further more, for any given solvent or dosage, the rate of change of the intensities of the trans band is not equal to that of the gauche bands.3 fig

  17. Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra.

    Science.gov (United States)

    Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

    2016-02-15

    The restricted active-space (RAS) approach can accurately simulate metal L-edge X-ray absorption spectra of first-row transition metal complexes without the use of any fitting parameters. These characteristics provide a unique capability to identify unknown chemical species and to analyze their electronic structure. To find the best balance between cost and accuracy, the sensitivity of the simulated spectra with respect to the method variables has been tested for two models, [FeCl6 ](3-) and [Fe(CN)6 ](3-) . For these systems, the reference calculations give deviations, when compared with experiment, of ≤1 eV in peak positions, ≤30% for the relative intensity of major peaks, and ≤50% for minor peaks. When compared with these deviations, the simulated spectra are sensitive to the number of final states, the inclusion of dynamical correlation, and the ionization potential electron affinity shift, in addition to the selection of the active space. The spectra are less sensitive to the quality of the basis set and even a double-ζ basis gives reasonable results. The inclusion of dynamical correlation through second-order perturbation theory can be done efficiently using the state-specific formalism without correlating the core orbitals. Although these observations are not directly transferable to other systems, they can, together with a cost analysis, aid in the design of RAS models and help to extend the use of this powerful approach to a wider range of transition metal systems. © 2015 Wiley Periodicals, Inc.

  18. Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states.

    Science.gov (United States)

    Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

    2014-09-28

    The metal L-edge (2p → 3d) X-ray absorption spectra are affected by a number of different interactions: electron-electron repulsion, spin-orbit coupling, and charge transfer between metal and ligands, which makes the simulation of spectra challenging. The core restricted active space (RAS) method is an accurate and flexible approach that can be used to calculate X-ray spectra of a wide range of medium-sized systems without any symmetry constraints. Here, the applicability of the method is tested in detail by simulating three ferric (3d(5)) model systems with well-known electronic structure, viz., atomic Fe(3+), high-spin [FeCl6](3-) with ligand donor bonding, and low-spin [Fe(CN)6](3-) that also has metal backbonding. For these systems, the performance of the core RAS method, which does not require any system-dependent parameters, is comparable to that of the commonly used semi-empirical charge-transfer multiplet model. It handles orbitally degenerate ground states, accurately describes metal-ligand interactions, and includes both single and multiple excitations. The results are sensitive to the choice of orbitals in the active space and this sensitivity can be used to assign spectral features. A method has also been developed to analyze the calculated X-ray spectra using a chemically intuitive molecular orbital picture.

  19. Total synthesis, structure, and oral absorption of a thiazole cyclic peptide, sanguinamide A

    DEFF Research Database (Denmark)

    Nielsen, Daniel S; Hoang, Huy N; Lohman, Rink-Jan

    2012-01-01

    The first total synthesis and three-dimensional solution structure are reported for sanguinamide A, a thiazole-containing cyclic peptide from the sea slug H. sanguineus. Solution phase fragment synthesis, solid phase fragment assembly, and solution macrocyclization were combined to give (1) in 10......% yield. Spectral properties were identical for the natural product, requiring revision of its structure from (2) to (1). Intramolecular transannular hydrogen bonds help to bury polar atoms, which enables oral absorption from the gut....

  20. The nTOF Total Absorption Calorimeter for neutron capture measurements at CERN

    International Nuclear Information System (INIS)

    Guerrero, C.; Abbondanno, U.; Aerts, G.; Alvarez, H.; Alvarez-Velarde, F.; Andriamonje, S.; Andrzejewski, J.; Assimakopoulos, P.; Audouin, L.; Badurek, G.; Baumann, P.; Becvar, F.; Berthoumieux, E.; Calvino, F.; Calviani, M.; Cano-Ott, D.; Capote, R.; Carrapico, C.; Cennini, P.; Chepel, V.

    2009-01-01

    The n T OF Collaboration has built and commissioned a high-performance detector for (n,γ) measurements called the Total Absorption Calorimeter (TAC). The TAC was especially designed for measuring neutron capture cross-sections of low-mass and/or radioactive samples with the accuracy required for nuclear technology and stellar nucleosynthesis. We present a detailed description of the TAC and discuss its overall performance in terms of energy and time resolution, background discrimination, detection efficiency and neutron sensitivity.

  1. Measurement of energy spectra of charged particles emitted after the absorption of stopped negative pions in carbon

    International Nuclear Information System (INIS)

    Mechtersheimer, G.

    1978-06-01

    The energy spectra of charged particles (p,d,t, 3 He, 4 He and Li-nuclei) emitted after the absorption of stopped negative pions in carbon targets of different thickness (1.227, 0.307, 0.0202 g/cm 2 ) have been measured from the experimental threshold energy of about 0.5 MeV up to the kinematical limit of about 100 MeV. The experiments have been carried out at the biomedical pion channel πE3 of the Swiss Institute of Nuclear Research (SIN). (orig.) [de

  2. Ruthenium(II) chloro-bis(bipyridyl) complexes with substituted pyridine ligands: interpretation of their electronic absorption spectra

    International Nuclear Information System (INIS)

    Sizova, O.V.; Ershov, A.Yu.; Ivanova, N.V.; Shashko, A.D.; Kutejkina-Teplyakova, A.V.

    2003-01-01

    A number of complexes cis-[Ru(Bipy) 2 (L)(Cl)](BF 4 ), where Bipy-2,2'-bipyridine, L-pyridine, 4-aminopyridine, 4-picoline, nicotinamide, isonicotinamide, 3- and 4-cyanopyridine, 4,4'-bipyridine, trans-1,2-bis(4-pyridyl)ethylene, 4,4'-azopyridine, pyrazine, imidazole and NH 3 , were prepared. Using the CINDO-CI semiempirical method the energies and intensities of transition in electronic absorption spectra (EAS) of the complexes were calculated. It is shown that major differences in EAS of the compounds stem from position of transitions with charge transfer d π (Ru)→π*(L) [ru

  3. Second and third peaks in the non-resonant microwave absorption spectra of superconducting Bi2212 crystals

    CSIR Research Space (South Africa)

    Srinivasu, V V

    2010-04-01

    Full Text Available . Bhat, S.V., Ganguly, P., Ramakrishnan, T.V., Rao, C.N.R.: J. Phys. C 20, L559 (1987) 2. Blazey, K.W., Muller, K.A., Bednorz, J.G., Berlinger, W., Amoretti, G., Buluggiu, E., Vera, A., Matacotta, F.C.: Phys. Rev. B 36, 7241 (1987) 3. Kachaturyan, K... 10.1007/s10948-009-0530-5 O R I G I NA L PA P E R Second and Third Peaks in the Non-resonant Microwave Absorption Spectra of Superconducting Bi2212 Crystals V.V. Srinivasu Received: 19 August 2009 / Accepted: 25 August 2009 ' Springer Science...

  4. Statistical and observational research of solar flare for total spectra and geometrical features

    Science.gov (United States)

    Nishimoto, S.; Watanabe, K.; Imada, S.; Kawate, T.; Lee, K. S.

    2017-12-01

    Impulsive energy release phenomena such as solar flares, sometimes affect to the solar-terrestrial environment. Usually, we use soft X-ray flux (GOES class) as the index of flare scale. However, the magnitude of effect to the solar-terrestrial environment is not proportional to that scale. To identify the relationship between solar flare phenomena and influence to the solar-terrestrial environment, we need to understand the full spectrum of solar flares. There is the solar flare irradiance model named the Flare Irradiance Spectral Model (FISM) (Chamberlin et al., 2006, 2007, 2008). The FISM can estimate solar flare spectra with high wavelength resolution. However, this model can not express the time evolution of emitted plasma during the solar flare, and has low accuracy on short wavelength that strongly effects and/or controls the total flare spectra. For the purpose of obtaining the time evolution of total solar flare spectra, we are performing statistical analysis of the electromagnetic data of solar flares. In this study, we select solar flare events larger than M-class from the Hinode flare catalogue (Watanabe et al., 2012). First, we focus on the EUV emission observed by the SDO/EVE. We examined the intensities and time evolutions of five EUV lines of 55 flare events. As a result, we found positive correlation between the "soft X-ray flux" and the "EUV peak flux" for all EVU lines. Moreover, we found that hot lines peaked earlier than cool lines of the EUV light curves. We also examined the hard X-ray data obtained by RHESSI. When we analyzed 163 events, we found good correlation between the "hard X-ray intensity" and the "soft X-ray flux". Because it seems that the geometrical features of solar flares effect to those time evolutions, we also looked into flare ribbons observed by SDO/AIA. We examined 21 flare events, and found positive correlation between the "GOES duration" and the "ribbon length". We also found positive correlation between the "ribbon

  5. Novel absorptivity centering method utilizing normalized and factorized spectra for analysis of mixtures with overlapping spectra in different matrices using built-in spectrophotometer software.

    Science.gov (United States)

    Lotfy, Hayam Mahmoud; Omran, Yasmin Rostom

    2018-07-05

    A novel, simple, rapid, accurate, and economical spectrophotometric method, namely absorptivity centering (a-Centering) has been developed and validated for the simultaneous determination of mixtures with partially and completely overlapping spectra in different matrices using either normalized or factorized spectrum using built-in spectrophotometer software without a need of special purchased program. Mixture I (Mix I) composed of Simvastatin (SM) and Ezetimibe (EZ) is the one with partial overlapping spectra formulated as tablets, while mixture II (Mix II) formed by Chloramphenicol (CPL) and Prednisolone acetate (PA) is that with complete overlapping spectra formulated as eye drops. These procedures do not require any separation steps. Resolution of spectrally overlapping binary mixtures has been achieved getting recovered zero-order (D 0 ) spectrum of each drug, then absorbance was recorded at their maxima 238, 233.5, 273 and 242.5 nm for SM, EZ, CPL and PA, respectively. Calibration graphs were established with good correlation coefficients. The method shows significant advantages as simplicity, minimal data manipulation besides maximum reproducibility and robustness. Moreover, it was validated according to ICH guidelines. Selectivity was tested using laboratory-prepared mixtures. Accuracy, precision and repeatability were found to be within the acceptable limits. The proposed method is good enough to be applied to an assay of drugs in their combined formulations without any interference from excipients. The obtained results were statistically compared with those of the reported and official methods by applying t-test and F-test at 95% confidence level concluding that there is no significant difference with regard to accuracy and precision. Generally, this method could be used successfully for the routine quality control testing. Copyright © 2018 Elsevier B.V. All rights reserved.

  6. Vibrational absorption spectra, DFT and SCC-DFTB conformational study and analysis of [Leu]enkephalin

    DEFF Research Database (Denmark)

    Abdali, Salim; Niehaus, T.A.; Jalkanen, Karl J.

    2003-01-01

    . Ab initio (DFT at the B3LYP/6-31G* level of theory) and semi-empirical (SCC-DFTB) with and without dispersion correction were applied to simulate the VA spectra of [Leu] enkephalin. In these calculations structures taken from X-ray measurements for different conformers of the molecule were used...

  7. The SLUGGS survey: globular cluster stellar population trends from weak absorption lines in stacked spectra

    Science.gov (United States)

    Usher, Christopher; Forbes, Duncan A.; Brodie, Jean P.; Romanowsky, Aaron J.; Strader, Jay; Conroy, Charlie; Foster, Caroline; Pastorello, Nicola; Pota, Vincenzo; Arnold, Jacob A.

    2015-01-01

    As part of the SAGES Legacy Unifying Globulars and GalaxieS (SLUGGS) survey, we stack 1137 Keck DEIMOS (Deep Imaging Multi-Object Spectrograph) spectra of globular clusters from 10 galaxies to study their stellar populations in detail. The stacked spectra have median signal-to-noise ratios of ˜90 Å-1. Besides the calcium triplet, we study weaker sodium, magnesium, titanium and iron lines as well as the Hα and higher order Paschen hydrogen lines. In general, the stacked spectra are consistent with old ages and a Milky Way-like initial mass function. However, we see different metal line index strengths at fixed colour and magnitude, and differences in the calcium triplet-colour relation from galaxy to galaxy. We interpret this as strong evidence for variations in the globular cluster colour-metallicity relation between galaxies. Two possible explanations for the colour-metallicity relation variations are that the average ages of globular clusters vary from galaxy to galaxy or that the average abundances of light elements (i.e. He, C, N and O) differ between galaxies. Stacking spectra by magnitude, we see that the colours become redder and metal line indices stronger with brighter magnitudes. These trends are consistent with the previously reported `blue tilts' being mass-metallicity relations.

  8. Complexes of uranyl with N-oxides of heterocyclic amines. Electron-vibrational absorption spectra

    International Nuclear Information System (INIS)

    Jezowska-Trzebiatowska, B.; Wieczorek, M.

    1977-01-01

    A number of coordination compounds formed by uranyl chloride and nitrate with N-oxides of heterocyclic amines have been prepared and characterized by spectral measurements in the absorption region 20000-50000 cm -1 . The electrons and vibronic transitions have been determined and discussed. (author)

  9. Influence of temperature on water and aqueous glucose absorption spectra in the near- and mid-infrared regions at physiologically relevant temperatures

    DEFF Research Database (Denmark)

    Jensen, P.S.; Bak, J.; Andersson-Engels, S.

    2003-01-01

    transmission cell controlled within 0.02 degreesC. Pathlengths of 50 mum and 0.4 mm were used in the mid- and near-infrared spectral region, respectively. Difference spectra were used to determine the effect of temperature on the water spectra quantitatively. These spectra were obtained by subtracting the 37...... degreesC water spectrum from the spectra measured at other temperatures. The difference spectra reveal that the effect of temperature is highest in the vicinity of the strong absorption bands, with a number of isosbestic points with no temperature dependence and relatively flat plateaus in between......Near- and mid-infrared absorption spectra of pure water and aqueous 1.0 g/dL glucose solutions in the wavenumber range 8000-950 cm(-1) were measured in the temperature range 30-42 C in steps of 2 degreesC. Measurements were carried out with an FT-IR spectrometer and a variable pathlength...

  10. Predicting the Shifts of Absorption Maxima of Azulene Derivatives Using Molecular Modeling and ZINDO CI Calculations of UV-Vis Spectra

    Science.gov (United States)

    Patalinghug, Wyona C.; Chang, Maharlika; Solis, Joanne

    2007-01-01

    The deep blue color of azulene is drastically changed by the addition of substituents such as CH[subscript 3], F, or CHO. Computational semiempirical methods using ZINDO CI are used to model azulene and azulene derivatives and to calculate their UV-vis spectra. The calculated spectra are used to show the trends in absorption band shifts upon…

  11. Extragalactic Background Light expected from photon-photon absorption on spectra of distant Active Galactic Nuclei

    International Nuclear Information System (INIS)

    Sinitsyna, V. G.; Sinitsyna, V. Y.

    2013-01-01

    Extragalactic background radiation blocks the propagation of TeV gamma-ray over large distances by producing e + e - pairs. As a result, primary spectrum of gamma-source is changed, depending on spectrum of background light. So, hard spectra of Active Galactic Nuclei with high red shifts allow the determination of a EBL spectrum. The redshifts of SHALON TeV gamma-ray sources range from 0.018 to 1.375 those spectra are resolved at the energies from 800 GeV to 30 TeV. Spectral energy distribution of EBL constrained from observations of Mkn421 (z=0.031), Mkn501 (z=0.034), Mkn180 (z=0.046), OJ287 (z=0.306), 3c454.3 (z=0.859) and 1739+5220(z=1.375) together with models and measurements are presented. (authors)

  12. Simultaneous infrared and UV-visible absorption spectra of matrix-isolated carbon vapor

    Science.gov (United States)

    Kurtz, Joe; Huffman, Donald R.

    1989-01-01

    Carbon molecules were suggested as possible carriers of the diffuse interstellar bands. In particular, it was proposed that the 443 nm diffuse interstellar band is due to the same molecule which gives rise to the 447 nm absorption feature in argon matrix-isolated carbon vapor. If so, then an associated C-C stretching mode should be seen in the IR. By doing spectroscopy in both the IR and UV-visible regions on the same sample, the present work provides evidence for correlating UV-visible absorption features with those found in the IR. Early data indicates no correlation between the strongest IR feature (1997/cm) and the 447 nm band. Correlation with weaker IR features is being investigated.

  13. Fine hematite particles of Martian interest: absorption spectra and optical constants

    International Nuclear Information System (INIS)

    Marra, A C; Blanco, A; Fonti, S; Jurewicz, A; Orofino, V

    2005-01-01

    Hematite is an iron oxide very important for the study of climatic evolution of Mars. It can occur in two forms: red and grey, mainly depending on the granulometry of the samples. Spectra of bright regions of Mars suggest the presence of red hematite particles. Moreover the Thermal Emission Spectrometer (TES), on board the Mars Global Surveyor mission, has discovered a deposit of crystalline grey hematite in Sinus Meridiani. TES spectra of that Martian region exhibit features at about 18, 23 and 33 μm that are consistent with hematite. Coarse grey hematite is considered strong evidence for longstanding water, while it is unknown whether the formation of fine-grained red hematite requires abundant water. Studies are needed in order to further characterize the spectral properties of the two kinds of hematite. For this reason we have analyzed a sample of submicron hematite particles in the 6.25-50 μm range in order to study the influence of particles size and shape on the infrared spectra. The optical constants of a particulate sample have been derived and compared with published data concerning bulk samples of hematite. Our results seem to indicate that particle shape is an important factor to take into account for optical constants derivation

  14. Triplet--Triplet Absorption Spectra of Organic Molecules in Condensed Phases

    International Nuclear Information System (INIS)

    Carmichael, I.; Hug, G.L.

    1986-01-01

    We present a compilation of spectral parameters associated with triplet--triplet absorption of organic molecules in condensed media. The wavelengths of maximum absorbance and the corresponding extinction coefficients, where known, have been critically evaluated. Other data, for example, lifetimes, energies and energy transfer rates, relevant to the triplet states of these molecules are included by way of comments but have not been subjected to a similar scrutiny. Work in the gas phase has been omitted, as have theoretical studies. We provide an introduction to triplet state processes in solution and solids, developing the conceptual background and offering an historical perspective on the detection and measurement of triplet state absorption. Techniques employed to populate the triplet state are reviewed and the various approaches to the estimation of the extinction coefficient of triplet--triplet absorption are critically discussed. A statistical analysis of the available data is presented and recommendations for a hierarchical choice of extinction coefficients are made. Data collection is expected to be complete through the end of 1984. Compound name, molecular formula and author indexes are appended

  15. Investigation of absorption spectra of Gafchromic EBT2 film's components and their impact on UVR dosimetry

    International Nuclear Information System (INIS)

    Aydarous, Abdulkadir

    2016-01-01

    The absorption spectra of the EBT2 film's components were investigated in conjunction with its use for UVA dosimetry. The polyester (topside) and adhesive layers of the EBT2 film have been gently removed. Gafchromic™ EBT2 films with and without the protected layers (polyester and adhesive) were exposed to UVR of 365 nm for different durations. Thereafter, the UV–visible spectra were measured using a UV–visible spectrophotometer (Model Spectro Dual Split Beam, UVS-2700). Films were digitized using a Nikon CanoScan 9000F Mark II flatbed scanner. The dosimetric characteristics including film's uniformity, reproducibility and post-irradiation development were investigated. The color development of EBT2 and new modified EBT2 (EBT2-M) films irradiated with UVA was relatively stable (less than 1%) immediately after exposure. Based on this study, the sensitivity of EBT2 to UVR with wavelength between ~350 nm and ~390 nm can significantly be enhanced if the adhesive layer (~25 µm) is removed. The polyester layer plays almost no part on absorbing UVR with wavelength between ~320 nm and ~390 nm. Furthermore, various sensitivities for the EBT2-M film has been established depending on the wavelength of analysis. - Highlights: • The absorption spectra of the EBT2 film's components were investigated. • The EBT2 sensitivity to UVR can be enhanced if the adhesive layer is removed. • The polyester layer plays almost no part on absorbing UVA radiation. • The color development of EBT2-M films was almost stable immediately after exposure.

  16. The influence of coordination geometry and valency on the K-edge absorption near edge spectra of selected chromium compounds

    International Nuclear Information System (INIS)

    Pantelouris, A.; Modrow, H.; Pantelouris, M.; Hormes, J.; Reinen, D.

    2004-01-01

    X-ray absorption spectra at the chromium K-edge are reported for a number of selected chromium compounds of known chemical structure. The spectra were obtained with use of synchrotron radiation available at the ELectron Stretcher Accelerator ELSA in Bonn. The compounds studied include the tetrahedrally coordinated compounds Ca 2 Ge 0.8 Cr 0.2 O 4 , Ba 2 Ge 0.1 Cr 0.9 O 4 , Sr 2 CrO 4 , Ca 2 (PO 4 ) x (CrO 4 ) 1-x Cl (x=0.25,0.5), Ca 5 (CrO 4 ) 3 Cl, CrO 3 , the octahedrally coordinated compounds Cr(II)-acetate, CrCl 3 , CrF 3 , Cr 2 O 3 , KCr(SO 4 ) 2 · 12H 2 O, CrO 2 and cubic coordinated metallic chromium. In these compounds chromium exhibits a wide range of formal oxidation states (0 to VI). The absorption features in the near edge region are shown to be characteristic of the spatial environment of the absorbing atom. The occurrence of a single pre-edge line easily allows one to distinguish between tetrahedral and octahedral coordination geometry, whereas the energy position of the absorption edge is found to be very sensitive to the valency of the excited chromium atom. Calculations of the ionisation potential of Cr in different oxidation states using the non-relativistic Hartree-Fock method (Froese-Fischer) confirm that the ionisation limit shifts to higher energy with increasing Cr valency. More detailed information on the electronic structure of the different compounds is gained by real-space full multiple scattering calculations using the FEFF8 code

  17. The influence of coordination geometry and valency on the K-edge absorption near edge spectra of selected chromium compounds

    Energy Technology Data Exchange (ETDEWEB)

    Pantelouris, A.; Modrow, H.; Pantelouris, M.; Hormes, J.; Reinen, D

    2004-05-10

    X-ray absorption spectra at the chromium K-edge are reported for a number of selected chromium compounds of known chemical structure. The spectra were obtained with use of synchrotron radiation available at the ELectron Stretcher Accelerator ELSA in Bonn. The compounds studied include the tetrahedrally coordinated compounds Ca{sub 2}Ge{sub 0.8}Cr{sub 0.2}O{sub 4}, Ba{sub 2}Ge{sub 0.1}Cr{sub 0.9}O{sub 4}, Sr{sub 2}CrO{sub 4}, Ca{sub 2}(PO{sub 4}){sub x}(CrO{sub 4}){sub 1-x}Cl (x=0.25,0.5), Ca{sub 5}(CrO{sub 4}){sub 3}Cl, CrO{sub 3}, the octahedrally coordinated compounds Cr(II)-acetate, CrCl{sub 3}, CrF{sub 3}, Cr{sub 2}O{sub 3}, KCr(SO{sub 4}){sub 2} {center_dot} 12H{sub 2}O, CrO{sub 2} and cubic coordinated metallic chromium. In these compounds chromium exhibits a wide range of formal oxidation states (0 to VI). The absorption features in the near edge region are shown to be characteristic of the spatial environment of the absorbing atom. The occurrence of a single pre-edge line easily allows one to distinguish between tetrahedral and octahedral coordination geometry, whereas the energy position of the absorption edge is found to be very sensitive to the valency of the excited chromium atom. Calculations of the ionisation potential of Cr in different oxidation states using the non-relativistic Hartree-Fock method (Froese-Fischer) confirm that the ionisation limit shifts to higher energy with increasing Cr valency. More detailed information on the electronic structure of the different compounds is gained by real-space full multiple scattering calculations using the FEFF8 code.

  18. The influence of coordination geometry and valency on the K-edge absorption near edge spectra of selected chromium compounds

    Science.gov (United States)

    Pantelouris, A.; Modrow, H.; Pantelouris, M.; Hormes, J.; Reinen, D.

    2004-05-01

    X-ray absorption spectra at the chromium K-edge are reported for a number of selected chromium compounds of known chemical structure. The spectra were obtained with use of synchrotron radiation available at the ELectron Stretcher Accelerator ELSA in Bonn. The compounds studied include the tetrahedrally coordinated compounds Ca 2Ge 0.8Cr 0.2O 4, Ba 2Ge 0.1Cr 0.9O 4, Sr 2CrO 4, Ca 2(PO 4) x(CrO 4) 1- xCl ( x=0.25,0.5), Ca 5(CrO 4) 3Cl, CrO 3, the octahedrally coordinated compounds Cr(II)-acetate, CrCl 3, CrF 3, Cr 2O 3, KCr(SO 4) 2 · 12H 2O, CrO 2 and cubic coordinated metallic chromium. In these compounds chromium exhibits a wide range of formal oxidation states (0 to VI). The absorption features in the near edge region are shown to be characteristic of the spatial environment of the absorbing atom. The occurrence of a single pre-edge line easily allows one to distinguish between tetrahedral and octahedral coordination geometry, whereas the energy position of the absorption edge is found to be very sensitive to the valency of the excited chromium atom. Calculations of the ionisation potential of Cr in different oxidation states using the non-relativistic Hartree-Fock method (Froese-Fischer) confirm that the ionisation limit shifts to higher energy with increasing Cr valency. More detailed information on the electronic structure of the different compounds is gained by real-space full multiple scattering calculations using the FEFF8 code.

  19. Emission from water vapor and absorption from other gases at 5-7.5 μm in Spitzer-IRS Spectra Of Protoplanetary Disks

    Energy Technology Data Exchange (ETDEWEB)

    Sargent, B. A. [Center for Imaging Science and Laboratory for Multiwavelength Astrophysics, Rochester Institute of Technology, 54 Lomb Memorial Drive, Rochester, NY 14623 (United States); Forrest, W.; Watson, Dan M.; Kim, K. H.; Richter, I.; Tayrien, C. [Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627 (United States); D' Alessio, P.; Calvet, N. [Department of Astronomy, The University of Michigan, 500 Church Street, 830 Dennison Building, Ann Arbor, MI 48109 (United States); Furlan, E. [National Optical Astronomy Observatory, 950 North Cherry Avenue, Tucson, AZ 85719 (United States); Green, J. [Department of Astronomy, University of Texas, 1 University Station, Austin, TX 78712 (United States); Pontoppidan, K., E-mail: baspci@rit.edu [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States)

    2014-09-10

    We present spectra of 13 T Tauri stars in the Taurus-Auriga star-forming region showing emission in Spitzer Space Telescope Infrared Spectrograph 5-7.5 μm spectra from water vapor and absorption from other gases in these stars' protoplanetary disks. Seven stars' spectra show an emission feature at 6.6 μm due to the ν{sub 2} = 1-0 bending mode of water vapor, with the shape of the spectrum suggesting water vapor temperatures >500 K, though some of these spectra also show indications of an absorption band, likely from another molecule. This water vapor emission contrasts with the absorption from warm water vapor seen in the spectrum of the FU Orionis star V1057 Cyg. The other 6 of the 13 stars have spectra showing a strong absorption band, peaking in strength at 5.6-5.7 μm, which for some is consistent with gaseous formaldehyde (H{sub 2}CO) and for others is consistent with gaseous formic acid (HCOOH). There are indications that some of these six stars may also have weak water vapor emission. Modeling of these stars' spectra suggests these gases are present in the inner few AU of their host disks, consistent with recent studies of infrared spectra showing gas in protoplanetary disks.

  20. Total CMB analysis of streaker aerosol samples by PIXE, PIGE, beta- and optical-absorption analyses

    International Nuclear Information System (INIS)

    Annegarn, H.J.; Przybylowicz, W.J.

    1993-01-01

    Multielemental analyses of aerosol samples are widely used in air pollution receptor modelling. Specifically, the chemical mass balance (CMB) model has become a powerful tool in urban air quality studies. Input data required for the CMB includes not only the traditional X-ray fluorescence (and hence PIXE) detected elements, but also total mass, organic and inorganic carbon, and other light elements including Mg, Na and F. The circular streaker sampler, in combination with PIXE analysis, has developed into a powerful tool for obtaining time-resolved, multielemental aerosol data. However, application in CMB modelling has been limited by the absence of total mass and complementary light element data. This study reports on progress in using techniques complementary to PIXE to obtain additional data from circular streaker samples, maintaining the nondestructive, instrumental approach inherent in PIXE: Beta-gauging using a 147 Pm source for total mass; optical absorption for inorganic carbon; and PIGE to measure the lighter elements. (orig.)

  1. X-Ray Absorption Spectra of Water from First Principles Calculations

    International Nuclear Information System (INIS)

    Prendergast, David; Galli, Giulia

    2006-01-01

    We present a series of ab initio calculations of the x-ray absorption cross section (XAS) of ice and liquid water at ambient conditions. Our results show that all available experimental data and theoretical results are consistent with the standard model of the liquid as comprising molecules with approximately four hydrogen bonds. Our simulations of ice XAS including the lowest lying excitonic state are in excellent agreement with experiment and those of a quasitetrahedral model of water are in reasonable agreement with recent measurements. Hence we propose that the standard, quasitetrahedral model of water, although approximate, represents a reasonably accurate description of the local structure of the liquid

  2. Neutron reflection effect on total absorption detector method used in SWINPC neutron multiplication experiment for beryllium

    International Nuclear Information System (INIS)

    Tian Dongfeng; Ho Yukun; Yang Fujia

    2001-01-01

    The SWINPC integral experiment on neutron multiplication in bulk beryllium showed that there were marked discrepancies between experimental data and calculated values with the ENDF/B-VI data. The calculated values become higher than experimental ones as the sample thickness increases. Several works had been devoted to find problems existing in the experiment. This paper discusses the neutron reflection effect on the total absorption detector method which was used in the experiment to measure the neutron leakage from samples. One systematic correction is suggested to make the experimental values agree with the calculated ones with the ENDF/B-VI data within experimental errors. (author)

  3. Use of the SF-8 detection spectrophotometer for measuring absorption spectra of molten salts

    International Nuclear Information System (INIS)

    Kotlin, V.P.; Barbanel', Yu.A.

    1975-01-01

    Three versions of the use of the SF-8 spectrophotometer for high-temperature measurements are described: 1) based on the standard optical scheme at temperatures of up to 400 0 C; 2) based on a modified one-wave scheme; 3) based on a modified twin-wave scheme. The external heater used in the schemes 2 and 3 ensures that measurements can be performed at temperatures of up to 1000 0 C. In order to obtain the spectra of thin-layer samples vessels with an insert are used. For operation of the spectrophotometer according to the schemes 2 and 3 te heater may in principle be replaced by a cryostat or some other external device

  4. Electronic structure and optical absorption spectra of Y2 and Zr2 dimers

    International Nuclear Information System (INIS)

    Gutsev, G.L.

    1989-01-01

    The electron structure, ionization potentials from valent levels and energies of optic transitions of Y 2 and Zr 2 dimers are calculated within the framework of discrete-variatin X α -method. It is shown that the symmetry state 1 Σ g + is the main state of Y 2 and Zr 2 dimers, and the atoms in dimers have high-spin 4d n+1 5s 1 configuration. The chemical binding in Y 2 has the dominating 5s-5s nature which is revealed in a considerable interatomic distance; binding of 4d-electrons brings about a significant decrease in the bond length in Zr 2 dimer. The theoretical spectrum of optical absorption of Zr 2 agrees well with the obtained experimental spectrum of this molecule isolated in the organ matrix

  5. Photoionization Modeling of Oxygen K Absorption in the Interstellar Medium: The Chandra Grating Spectra of XTE J1817-330

    Science.gov (United States)

    Gatuzz, E.; Garcia, J.; Menodza, C.; Kallman, T. R.; Witthoeft, M.; Lohfink, A.; Bautista, M. A.; Palmeri, P.; Quinet, P.

    2013-01-01

    We present detailed analyses of oxygen K absorption in the interstellar medium (ISM) using four high-resolution Chandra spectra towards the X-ray low-mass binary XTE J1817-330. The 11-25 A broadband is described with a simple absorption model that takes into account the pileup effect and results in an estimate of the hydrogen column density. The oxygen K-edge region (21-25 A) is fitted with the physical warmabs model, which is based on a photoionization model grid generated with the XSTAR code with the most up-to-date atomic database. This approach allows a benchmark of the atomic data which involves wavelength shifts of both the K lines and photoionization cross sections in order to fit the observed spectra accurately. As a result we obtain: a column density of N(sub H) = 1.38 +/- 0.01 x 10(exp 21) cm(exp -2); ionization parameter of log xi = .2.70 +/- 0.023; oxygen abundance of A(sub O) = 0.689(exp +0.015./-0.010); and ionization fractions of O I/O = 0.911, O II/O = 0.077, and O III/O = 0.012 that are in good agreement with previous studies. Since the oxygen abundance in warmabs is given relative to the solar standard of Grevesse and Sauval (1998), a rescaling with the revision by Asplund et al. (2009) yields A(sub O) = 0.952(exp +0.020/-0.013, a value close to solar that reinforces the new standard. We identify several atomic absorption lines.K-alpha , K-beta, and K-gamma in O I and O II; and K-alpha in O III, O VI, and O VII--last two probably residing in the neighborhood of the source rather than in the ISM. This is the first firm detection of oxygen K resonances with principal quantum numbers n greater than 2 associated to ISM cold absorption.

  6. Photoionization Modeling of Oxygen K Absorption in the Interstellar Medium:. [The Chandra Grating Spectra of XTE J1817-330

    Science.gov (United States)

    Gatuzz, E.; Garcia, J.; Mendoza, C.; Kallman, T. R.; Witthoeft, M.; Lohfink, A.; Bautista, M. A.; Palmeri, P.; Quinet, P.

    2013-01-01

    We present detailed analyses of oxygen K absorption in the interstellar medium (ISM) using four high-resolution Chandra spectra toward the X-ray low-mass binary XTE J1817-330. The 11-25 Angstrom broadband is described with a simple absorption model that takes into account the pile-up effect and results in an estimate of the hydrogen column density. The oxygen K-edge region (21-25 Angstroms) is fitted with the physical warmabs model, which is based on a photoionization model grid generated with the xstar code with the most up-to-date atomic database. This approach allows a benchmark of the atomic data which involves wavelength shifts of both the K lines and photoionization cross sections in order to fit the observed spectra accurately. As a result we obtain a column density of N(sub H) = 1.38 +/- 0.01 × 10(exp 21) cm(exp -2); an ionization parameter of log xi = -2.70 +/- 0.023; an oxygen abundance of A(sub O) = 0.689 (+0.015/-0.010); and ionization fractions of O(sub I)/O = 0.911, O(sub II)/O = 0.077, and O(sub III)/O = 0.012 that are in good agreement with results from previous studies. Since the oxygen abundance in warmabs is given relative to the solar standard of Grevesse & Sauval, a rescaling with the revision by Asplund et al. yields A(sub O) = 0.952(+0.020/-0.013), a value close to solar that reinforces the new standard.We identify several atomic absorption lines-K(alpha), K(beta), and K(gamma) in O(sub I) and O(sub II) and K(alpha) in O(sub III), O(sub VI), and O(sub VII)-the last two probably residing in the neighborhood of the source rather than in the ISM. This is the first firm detection of oxygen K resonances with principal quantum numbers n greater than 2 associated with ISM cold absorption.

  7. PHOTOIONIZATION MODELING OF OXYGEN K ABSORPTION IN THE INTERSTELLAR MEDIUM: THE CHANDRA GRATING SPECTRA OF XTE J1817-330

    International Nuclear Information System (INIS)

    Gatuzz, E.; Mendoza, C.; García, J.; Lohfink, A.; Kallman, T. R.; Witthoeft, M.; Bautista, M. A.; Palmeri, P.; Quinet, P.

    2013-01-01

    We present detailed analyses of oxygen K absorption in the interstellar medium (ISM) using four high-resolution Chandra spectra toward the X-ray low-mass binary XTE J1817-330. The 11-25 Å broadband is described with a simple absorption model that takes into account the pile-up effect and results in an estimate of the hydrogen column density. The oxygen K-edge region (21-25 Å) is fitted with the physical warmabs model, which is based on a photoionization model grid generated with the XSTAR code with the most up-to-date atomic database. This approach allows a benchmark of the atomic data which involves wavelength shifts of both the K lines and photoionization cross sections in order to fit the observed spectra accurately. As a result we obtain a column density of N H = 1.38 ± 0.01 × 10 21 cm –2 ; an ionization parameter of log ξ = –2.70 ± 0.023; an oxygen abundance of A O = 0.689 +0.015 -0.010 ; and ionization fractions of O I/O = 0.911, O II/O = 0.077, and O III/O = 0.012 that are in good agreement with results from previous studies. Since the oxygen abundance in warmabs is given relative to the solar standard of Grevesse and Sauval, a rescaling with the revision by Asplund et al. yields A O =0.952 +0.020 -0.013 , a value close to solar that reinforces the new standard. We identify several atomic absorption lines—Kα, Kβ, and Kγ in O I and O II and Kα in O III, O VI, and O VII—the last two probably residing in the neighborhood of the source rather than in the ISM. This is the first firm detection of oxygen K resonances with principal quantum numbers n > 2 associated with ISM cold absorption.

  8. Precise determination of total absorption coefficients for low-energy gamma-quanta with Moessbauer effect

    International Nuclear Information System (INIS)

    Bonchev, T.; Statev, S.; Nejkov, Kh.

    1980-01-01

    A new method of determining the total absorption coefficient applying the Moessbauer effect is proposed. This method enables the accuracy of the measurement increase. The coefficient is measured with practically no background on using the recoilless part of gamma radiation obtained from the Moessbauer source with and without the sample between the source of the gamma-quanta and the detector. Moessbauer sources and absorbers with a single line and without an isomeric shift are used. The recoilless part of the radiation is obtained by the ''two point'' method as a difference between the numbers of photons corresponding to the stationary source and to the vibrating one with a big mean square velocity, respectively. In the concrete measurements the sources 57 Co and 119 Sn are used. The total absorption coefficient for different samples beginning with water up to plumbum is determined. The mean square error for the mean result in all measurements is less than the mean statistical error for the coefficient. The obtained experimental data give a much smaller deviation from the theoretical data of the last issue of the Stom-Israel Tables than the one expected by their authors

  9. Optical absorption spectra and g factor of MgO: Mn2+explored by ab initio and semi empirical methods

    Science.gov (United States)

    Andreici Eftimie, E.-L.; Avram, C. N.; Brik, M. G.; Avram, N. M.

    2018-02-01

    In this paper we present a methodology for calculations of the optical absorption spectra, ligand field parameters and g factor for the Mn2+ (3d5) ions doped in MgO host crystal. The proposed technique combines two methods: the ab initio multireference (MR) and the semi empirical ligand field (LF) in the framework of the exchange charge model (ECM) respectively. Both methods of calculations are applied to the [MnO6]10-cluster embedded in an extended point charge field of host matrix ligands based on Gellé-Lepetit procedure. The first step of such investigations was the full optimization of the cubic structure of perfect MgO crystal, followed by the structural optimization of the doped of MgO:Mn2+ system, using periodic density functional theory (DFT). The ab initio MR wave functions approaches, such as complete active space self-consistent field (CASSCF), N-electron valence second order perturbation theory (NEVPT2) and spectroscopy oriented configuration interaction (SORCI), are used for the calculations. The scalar relativistic effects have also been taken into account through the second order Douglas-Kroll-Hess (DKH2) procedure. Ab initio ligand field theory (AILFT) allows to extract all LF parameters and spin-orbit coupling constant from such calculations. In addition, the ECM of ligand field theory (LFT) has been used for modelling theoptical absorption spectra. The perturbation theory (PT) was employed for the g factor calculation in the semi empirical LFT. The results of each of the aforementioned types of calculations are discussed and the comparisons between the results obtained and the experimental results show a reasonable agreement, which justifies this new methodology based on the simultaneous use of both methods. This study establishes fundamental principles for the further modelling of larger embedded cluster models of doped metal oxides.

  10. Time resolved spectra in the infrared absorption and emission from shock heated hydrocarbons. [in interstellar medium

    Science.gov (United States)

    Bauer, S. H.; Borchardt, D. B.

    1990-01-01

    The wavelength range of a previously constructed multichannel fast recording spectrometer was extended to the mid-infrared. With the initial configuration, light intensities were recorded simultaneously with a silicon-diode array simultaneously at 20 adjacent wavelengths, each with a 20-micron time resolution. For studies in the infrared, the silicon diodes were replaced by a 20-element PbSe array of similar dimensions, cooled by a three-stage thermoelectric device. It is proposed that infrared emissions could be due to shock-heated low molecular-weight hydrocarbons. The full Swan band system appeared in time-integrated emission spectra from shock-heated C2H2; no soot was generated. At low resolution, the profiles on the high-frequency side of the black body maximum show no distinctive features. These could be fitted to Planck curves, with temperatures that declined with time from an initial high that was intermediate between T5 (no conversion) and T5(eq).

  11. Collisional Processing of Comet and Asteroid Surfaces: Velocity Effects on Absorption Spectra

    Science.gov (United States)

    Lederer, S. M.; Jensen, E. A.; Wooden, D. H.; Lindsay, S. S.; Smith, D. C.; Nakamura-Messenger, K.; Keller, L. P.; Cintala, M. J.; Zolensky, M. E.

    2012-01-01

    A new paradigm has emerged where 3.9 Gyr ago, a violent reshuffling reshaped the placement of small bodies in the solar system (the Nice model). Surface properties of these objects may have been affected by collisions caused by this event, and by collisions with other small bodies since their emplacement. These impacts affect the spectrographic observations of these bodies today. Shock effects (e.g., planar dislocations) manifest in minerals allowing astronomers to better understand geophysical impact processing that has occurred on small bodies. At the Experimental Impact Laboratory at NASA Johnson Space Center, we have impacted forsterite and enstatite across a range of velocities. We find that the amount of spectral variation, absorption wavelength, and full width half maximum of the absorbance peaks vary non-linearly with the velocity of the impact. We also find that the spectral variation increases with decreasing crystal size (single solid rock versus granular). Future analyses include quantification of the spectral changes with different impactor densities, temperature, and additional impact velocities. Results on diopside, fayalite, and magnesite can be found in Lederer et al., this meeting.

  12. Absorption Spectra of BaF2 Sm2O3, Sm, Gd, and Ho Plasmas

    Science.gov (United States)

    Martin, Michael; Bastiani-Ceccotti, Serena

    2009-11-01

    Knowledge of the opacities of high Z element plasmas is important in indirect drive ICF and the study of stellar evolution. There are few experimental measurements of this quantity, and its theoretical determination is difficult due to the number of possible bound electron configurations. This study aims to better the theoretical understanding of this parameter by looking at the 3d-4f transitions of BaF2, Sm2O3, Sm, Gd, and Ho plasmas at the LULI2000 facility. The plasmas are produced by radiative heating and are cold, 15 -- 40 eV, and relatively dense, ˜ .01gm/cm^3 A plasma is produced by a .5 ns laser pulse irradiating a gold hohlraum and then probed by an x-ray source created by a gold foil irradiated by a 10 ps laser pulse. The transmission is found with simultaneous source and absorption measurements by an x-ray spectrometer in the 8 - 20 å range We will compare the results with statistical atomic structure codes. From this experiment we will gain further insight into the spectral broadening of neighboring Z elements due to changing plasma temperature and into mixture thermodynamics. This is a first step towards an experimental study of astrophysical domains.

  13. Optical absorption spectra of the uranium (4+) ion in the thorium germanate matrix

    CERN Document Server

    Gajek, Z; Antic-Fidancev, E

    1997-01-01

    Visible and infrared absorption measurements on the U sup 4 sup + ion in tetragonal zircon-type matrix beta-ThGeO sub 4 are reported and analysed in terms of the standard parametrization scheme. The observed 17 main peaks and a number of less intense lines have been assigned and fitted to most of the 32 allowed electric dipole transitions with the root mean square error equal to 65 cm sup - sup 1. The free-ion parameters obtained for the model Hamiltonian, zeta 5f = 1809 cm sup - sup 1 , F sup 2 =43 065 cm sup - sup 1 , F sup 4 =38 977 cm sup - sup 1 and F sup 6 =24 391 cm sup - sup 1 , as well as the corresponding crystal-field parameters, B sub 0 sup 2 =-1790 cm sup - sup 1 , B sub 0 sup 4 =1200 cm sup - sup 1 , B sub 4 sup 4 =3260 cm sup - sup 1 , B sub 0 sup 6 =-3170 cm sup - sup 1 and B sub 4 sup 6 =990 cm sup - sup 1 , agree fairly well with the initial theoretical estimations. The results are discussed in relation to the previous spectroscopic study on the scheelite-type matrix UGeO sub 4. (author)

  14. Optical absorption spectra of the uranium (4+) ion in the thorium germanate matrix

    Science.gov (United States)

    Gajek, Z.; Krupa, J. C.; Antic-Fidancev, E.

    1997-01-01

    Visible and infrared absorption measurements on the 0953-8984/9/2/023/img6 ion in tetragonal zircon-type matrix 0953-8984/9/2/023/img7 are reported and analysed in terms of the standard parametrization scheme. The observed 17 main peaks and a number of less intense lines have been assigned and fitted to most of the 32 allowed electric dipole transitions with the root mean square error equal to 0953-8984/9/2/023/img8. The free-ion parameters obtained for the model Hamiltonian, 0953-8984/9/2/023/img9, 0953-8984/9/2/023/img10, 0953-8984/9/2/023/img11 and 0953-8984/9/2/023/img12, as well as the corresponding crystal-field parameters, 0953-8984/9/2/023/img13, 0953-8984/9/2/023/img14, 0953-8984/9/2/023/img15, 0953-8984/9/2/023/img16 and 0953-8984/9/2/023/img17, agree fairly well with the initial theoretical estimations. The results are discussed in relation to the previous spectroscopic study on the scheelite-type matrix 0953-8984/9/2/023/img18.

  15. Optical absorption spectra of the uranium (4+) ion in the thorium germanate matrix

    Energy Technology Data Exchange (ETDEWEB)

    Gajek, Z. [W Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 50-950 Wroclaw, PO Box 937 (Poland); Krupa, J.C. [Laboratoire de Radiochimie, Institut de Physique Nucleaire, BP 1, 91406 Orsay Cedex (France); Antic-Fidancev, E. [Unite P- de Recherche associee au CNRS 210, 1 place A Briand, 92195 Meudon Cedex (France)

    1997-01-13

    Visible and infrared absorption measurements on the U{sup 4+} ion in tetragonal zircon-type matrix {beta}-ThGeO{sub 4} are reported and analysed in terms of the standard parametrization scheme. The observed 17 main peaks and a number of less intense lines have been assigned and fitted to most of the 32 allowed electric dipole transitions with the root mean square error equal to 65 cm{sup -1}. The free-ion parameters obtained for the model Hamiltonian, {zeta}5f = 1809 cm{sup -1}, F{sup 2}=43 065 cm{sup -1}, F{sup 4}=38 977 cm{sup -1} and F{sup 6}=24 391 cm{sup -1}, as well as the corresponding crystal-field parameters, B{sub 0}{sup 2}=-1790 cm{sup -1}, B{sub 0}{sup 4}=1200 cm{sup -1}, B{sub 4}{sup 4}=3260 cm{sup -1}, B{sub 0}{sup 6}=-3170 cm{sup -1} and B{sub 4}{sup 6}=990 cm{sup -1}, agree fairly well with the initial theoretical estimations. The results are discussed in relation to the previous spectroscopic study on the scheelite-type matrix UGeO{sub 4}. (author)

  16. Use of X-Ray Absorption Spectra as a ``Fingerprint'' of the Local Environment in Complex Chalcogenides

    Science.gov (United States)

    Branci, C.; Womes, M.; Lippens, P. E.; Olivier-Fourcade, J.; Jumas, J. C.

    2000-03-01

    The local environment of tin, titanium, iron, and sulfur in spinel compounds Cu2FeSn3S8 and Cu2FeTi3S8 was studied by X-ray absorption spectroscopy (XAS) at the titanium, iron, sulfur K edges, and the tin LI-edge. As detailed calculations of the electronic structure of these compounds are difficult to carry out due to the large number of atoms contained in the unit cell, the XAS spectra of the spinels are compared to those of relatively simple binary sulfides like SnS2, TiS2, and FeS. Indeed, the metal environments in these binary compounds are very similar to those in the spinels, and they can be considered good model compounds allowing the interpretation of electronic transitions observed in the spectra of quaternary phases. In the latter, the bottom of the conduction band is mainly formed by Sn 5s-S 3p, Sn 5p-S 3p antibonding states for the tin-based compounds and by Ti 3dt2g-S 3p, Ti 3deg-S 3p antibonding states for the titanium-based compounds. It it shown that the local environment of iron atoms remains unchanged when substituting tin with titanium atoms, according to a topotactic substitution.

  17. Spectroscopic and DFT study of solvent effects on the electronic absorption spectra of sulfamethoxazole in neat and binary solvent mixtures

    Science.gov (United States)

    Almandoz, M. C.; Sancho, M. I.; Blanco, S. E.

    2014-01-01

    The solvatochromic behavior of sulfamethoxazole (SMX) was investigated using UV-vis spectroscopy and DFT methods in neat and binary solvent mixtures. The spectral shifts of this solute were correlated with the Kamlet and Taft parameters (α, β and π*). Multiple lineal regression analysis indicates that both specific hydrogen-bond interaction and non specific dipolar interaction play an important role in the position of the absorption maxima in neat solvents. The simulated absorption spectra using TD-DFT methods were in good agreement with the experimental ones. Binary mixtures consist of cyclohexane (Cy)-ethanol (EtOH), acetonitrile (ACN)-dimethylsulfoxide (DMSO), ACN-dimethylformamide (DMF), and aqueous mixtures containing as co-solvents DMSO, ACN, EtOH and MeOH. Index of preferential solvation was calculated as a function of solvent composition and non-ideal characteristics are observed in all binary mixtures. In ACN-DMSO and ACN-DMF mixtures, the results show that the solvents with higher polarity and hydrogen bond donor ability interact preferentially with the solute. In binary mixtures containing water, the SMX molecules are solvated by the organic co-solvent (DMSO or EtOH) over the whole composition range. Synergistic effect is observed in the case of ACN-H2O and MeOH-H2O, indicating that at certain concentrations solvents interact to form association complexes, which should be more polar than the individual solvents of the mixture.

  18. Physical properties of the interstellar medium using high-resolution Chandra spectra: O K-edge absorption

    Energy Technology Data Exchange (ETDEWEB)

    Gatuzz, E.; Mendoza, C. [Centro de Física, Instituto Venezolano de Investigaciones Científicas (IVIC), P.O. Box 20632, Caracas 1020A (Venezuela, Bolivarian Republic of); García, J. [Harvard-Smithsonian Center for Astrophysics, MS-6, 60 Garden Street, Cambridge, MA 02138 (United States); Kallman, T. R. [NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Bautista, M. A.; Gorczyca, T. W., E-mail: egatuzz@ivic.gob.ve, E-mail: claudio@ivic.gob.ve, E-mail: javier@head.cfa.harvard.edu, E-mail: manuel.bautista@wmich.edu, E-mail: thomas.gorczyca@wmich.edu, E-mail: timothy.r.kallman@nasa.gov [Department of Physics, Western Michigan University, Kalamazoo, MI 49008 (United States)

    2014-08-01

    Chandra high-resolution spectra toward eight low-mass Galactic binaries have been analyzed with a photoionization model that is capable of determining the physical state of the interstellar medium. Particular attention is given to the accuracy of the atomic data. Hydrogen column densities are derived with a broadband fit that takes into account pileup effects, and in general are in good agreement with previous results. The dominant features in the oxygen-edge region are O I and O II Kα absorption lines whose simultaneous fits lead to average values of the ionization parameter of log ξ = –2.90 and oxygen abundance of A{sub O} = 0.70. The latter is given relative to the standard by Grevesse and Sauval, but rescaling with the revision by Asplund et al. would lead to an average abundance value fairly close to solar. The low average oxygen column density (N{sub O} = 9.2 × 10{sup 17} cm{sup –2}) suggests a correlation with the low ionization parameters, the latter also being in evidence in the column density ratios N(O II)/N(O I) and N(O III)/N(O I) that are estimated to be less than 0.1. We do not find conclusive evidence for absorption by any other compound but atomic oxygen in our oxygen-edge region analysis.

  19. Simultaneous measurement of quantum yield ratio and absorption ratio between acceptor and donor by linearly unmixing excitation-emission spectra.

    Science.gov (United States)

    Zhang, C; Lin, F; DU, M; Qu, W; Mai, Z; Qu, J; Chen, T

    2018-02-13

    Quantum yield ratio (Q A /Q D ) and absorption ratio (K A /K D ) in all excitation wavelengths used between acceptor and donor are indispensable to quantitative fluorescence resonance energy transfer (FRET) measurement based on linearly unmixing excitation-emission spectra (ExEm-spFRET). We here describe an approach to simultaneously measure Q A /Q D and K A /K D values by linearly unmixing the excitation-emission spectra of at least two different donor-acceptor tandem constructs with unknown FRET efficiency. To measure the Q A /Q D and K A /K D values of Venus (V) to Cerulean (C), we used a wide-field fluorescence microscope to image living HepG2 cells separately expressing each of four different C-V tandem constructs at different emission wavelengths with 435 nm and 470 nm excitation respectively to obtain the corresponding excitation-emission spectrum (S DA ). Every S DA was linearly unmixed into the contributions (weights) of three excitation-emission spectra of donor (W D ) and acceptor (W A ) as well as donor-acceptor sensitisation (W S ). Plot of W S /W D versus W A /W D for the four C-V plasmids from at least 40 cells indicated a linear relationship with 1.865 of absolute intercept (Q A /Q D ) and 0.273 of the reciprocal of slope (K A /K D ), which was validated by quantitative FRET measurements adopting 1.865 of Q A /Q D and 0.273 of K A /K D for C32V, C5V, CVC and VCV constructs respectively in living HepG2 cells. © 2018 The Authors Journal of Microscopy © 2018 Royal Microscopical Society.

  20. Measurements of size and composition of particles in polar stratospheric clouds from infrared solar absorption spectra

    International Nuclear Information System (INIS)

    Kinne, S.; Toon, O.B.; Toon, G.C.; Farmer, C.B.; Browell, E.V.; McCormick, M.P.

    1989-01-01

    The attenuation of solar radiation between 1.8- and 15-μm wavelength was measured with the airborne Jet Propulsion Laboratory Mark IV interferometer during the Airborne Antarctic Ozone Expedition in 1987. The measurements not only provide information about the abundance of stratospheric gases, but also about the optical depths of polar stratospheric clouds (PSCs) at wavelengths of negligible gas absorption. The spectral dependence of the PSC optical depth contains information about PSC particle size and particle composition. Thirty-three PSC cases were analyzed and categorized into two types. Type I clouds contain particles with radii of about 0.5 μm and nitric acid concentrations greater than 40%. Type II clouds contain particles composed of water ice with radii of 6 μm and larger. Cloud altitudes were determined from 1.064-μm backscattering observations of the airborne Langley DIAL lidar system. Based on the PSC geometrical thickness, both mass and particle density were estimated. Type I clouds typically had visible wavelength optical depths of about 0.008, mass densities of about 20 ppb, and about 2 particles/cm 3 . The observed type II clouds had optical depths of about 0.03, mass densities of about 400 ppb mass, and about 0.03 particles/cm 3 . The detected PSC type I clouds extended to altitudes of 21 km and were nearly in the ozone-depleted region of the polar stratosphere. The observed type II cases during September were predominantly found at altitudes below 15 km

  1. Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory.

    Science.gov (United States)

    Verma, Prakash; Derricotte, Wallace D; Evangelista, Francesco A

    2016-01-12

    Orthogonality constrained density functional theory (OCDFT) provides near-edge X-ray absorption (NEXAS) spectra of first-row elements within one electronvolt from experimental values. However, with increasing atomic number, scalar relativistic effects become the dominant source of error in a nonrelativistic OCDFT treatment of core-valence excitations. In this work we report a novel implementation of the spin-free exact-two-component (X2C) one-electron treatment of scalar relativistic effects and its combination with a recently developed OCDFT approach to compute a manifold of core-valence excited states. The inclusion of scalar relativistic effects in OCDFT reduces the mean absolute error of second-row elements core-valence excitations from 10.3 to 2.3 eV. For all the excitations considered, the results from X2C calculations are also found to be in excellent agreement with those from low-order spin-free Douglas-Kroll-Hess relativistic Hamiltonians. The X2C-OCDFT NEXAS spectra of three organotitanium complexes (TiCl4, TiCpCl3, TiCp2Cl2) are in very good agreement with unshifted experimental results and show a maximum absolute error of 5-6 eV. In addition, a decomposition of the total transition dipole moment into partial atomic contributions is proposed and applied to analyze the nature of the Ti pre-edge transitions in the three organotitanium complexes.

  2. Parameter study of self-absorption effects in Total Reflection X-ray Fluorescence-X-ray Absorption Near Edge Structure analysis of arsenic

    International Nuclear Information System (INIS)

    Meirer, F.; Pepponi, G.; Streli, C.; Wobrauschek, P.; Kregsamer, P.; Zoeger, N.; Falkenberg, G.

    2008-01-01

    Total reflection X-ray Fluorescence (TXRF) analysis in combination with X-ray Absorption Near Edge Structure (XANES) analysis is a powerful method to perform chemical speciation studies at trace element levels. However, when measuring samples with higher concentrations and in particular standards, damping of the oscillations is observed. In this study the influence of self-absorption effects on TXRF-XANES measurements was investigated by comparing measurements with theoretical calculations. As(V) standard solutions were prepared at various concentrations and dried on flat substrates. The measurements showed a correlation between the damping of the oscillations and the As mass deposited. A Monte-Carlo simulation was developed using data of the samples shapes obtained from confocal white light microscopy. The results showed good agreement with the measurements; they confirmed that the key parameters are the density of the investigated atom in the dried residues and the shape of the residue, parameters that combined define the total mass crossed by a certain portion of the incident beam. The study presents a simple approach for an a priori evaluation of the self-absorption in TXRF X-ray absorption studies. The consequences for Extended X-ray Absorption Fine Structure (EXAFS) and XANES measurements under grazing incidence conditions are discussed, leading to the conclusion that the damping of the oscillations seems to make EXAFS of concentrated samples non feasible. For XANES 'fingerprint' analysis samples should be prepared with a deposited mass and sample shape leading to an acceptable absorption for the actual investigation

  3. Characterization of a new modular decay total absorption gamma-ray spectrometer (DTAS) for FAIR

    International Nuclear Information System (INIS)

    Montaner Pizá, A.; Taín, J. L.; Agramunt, J.; Algora, A.; Guadilla, V.; Marín, E.; Rice, S.; Rubio, B.

    2013-01-01

    Beta-decay studies are one of the main goals of the DEcay SPECtroscopy experiment (DESPEC) to be installed at the future Facility for Antiproton and Ion Research (FAIR). DESPEC aims at the study of nuclear structure of exotic nuclei. A new modular Decay Total Absorption gamma-ray Spectrometer (DTAS) is being built at IFIC and is specially adapted to studies at fragmentation facilities such as the Super Fragment Separator (Super-FRS) at FAIR. The designed spectrometer is composed of 16 identical NaI(Tl) scintillation crystals. This work focuses on the characterization of these independent modules, as an initial step for the characterization of the full spectrometer. Monte Carlo simulations have been performed in order to understand the detector response.

  4. Optimum filters with time width constraints for liquid argon total-absorption detectors

    International Nuclear Information System (INIS)

    Gatti, E.; Radeka, V.

    1977-10-01

    Optimum filter responses are found for triangular current input pulses occurring in liquid argon ionization chambers used as total absorption detectors. The filters considered are subject to the following constraints: finite width of the output pulse having a prescribed ratio to the width of the triangular input current pulse and zero area of a bipolar antisymmetrical pulse or of a three lobe pulse, as required for high event rates. The feasibility of pulse shaping giving an output equal to, or shorter than, the input one is demonstrated. It is shown that the signal-to-noise ratio remains constant for the chamber interelectrode gap which gives an input pulse width (i.e., electron drift time) greater than one third of the required output pulse width

  5. Beta strength distributions in neutron-deficient Kr and Sr isotopes using a total absorption spectrometer

    CERN Document Server

    Maréchal, F

    2003-01-01

    Far from the line of stability, beta -decay studies are often a primary source of information on nuclear structure. The measured beta -strength distribution for a given decay can be used to verify the accuracy of our theoretical description of the parent nucleus ground state and the states populated in the daughter nucleus. Total absorption spectrometers based on large NaI crystals are well suited tools to determine the beta -strength distribution over the whole Q /sub EC/ decay window. The newly built spectrometer TAgS, dedicated to such studies, is presented and its performances and possibilities are discussed in the light of experiments performed at the ISOLDE /CERN mass separator. The resulting information on ground state deformations for the /sup 74/Kr and /sup 76/Sr isotopes are discussed. (22 refs).

  6. Accounting for nanometer-thick adventitious carbon contamination in X-ray absorption spectra of carbon-based materials.

    Science.gov (United States)

    Mangolini, Filippo; McClimon, J Brandon; Rose, Franck; Carpick, Robert W

    2014-12-16

    Near-edge X-ray absorption fine structure (NEXAFS) spectroscopy is a powerful technique for characterizing the composition and bonding state of nanoscale materials and the top few nanometers of bulk and thin film specimens. When coupled with imaging methods like photoemission electron microscopy, it enables chemical imaging of materials with nanometer-scale lateral spatial resolution. However, analysis of NEXAFS spectra is often performed under the assumption of structural and compositional homogeneity within the nanometer-scale depth probed by this technique. This assumption can introduce large errors when analyzing the vast majority of solid surfaces due to the presence of complex surface and near-surface structures such as oxides and contamination layers. An analytical methodology is presented for removing the contribution of these nanoscale overlayers from NEXAFS spectra of two-layered systems to provide a corrected photoabsorption spectrum of the substrate. This method relies on the subtraction of the NEXAFS spectrum of the overlayer adsorbed on a reference surface from the spectrum of the two-layer system under investigation, where the thickness of the overlayer is independently determined by X-ray photoelectron spectroscopy (XPS). This approach is applied to NEXAFS data acquired for one of the most challenging cases: air-exposed hard carbon-based materials with adventitious carbon contamination from ambient exposure. The contribution of the adventitious carbon was removed from the as-acquired spectra of ultrananocrystalline diamond (UNCD) and hydrogenated amorphous carbon (a-C:H) to determine the intrinsic photoabsorption NEXAFS spectra of these materials. The method alters the calculated fraction of sp(2)-hybridized carbon from 5 to 20% and reveals that the adventitious contamination can be described as a layer containing carbon and oxygen ([O]/[C] = 0.11 ± 0.02) with a thickness of 0.6 ± 0.2 nm and a fraction of sp(2)-bonded carbon of 0.19 ± 0.03. This

  7. Comparison of conventional and total reflection excitation geometry for fluorescence X-ray absorption spectroscopy on droplet samples

    International Nuclear Information System (INIS)

    Falkenberg, G.; Pepponi, G.; Streli, C.; Wobrauschek, P.

    2003-01-01

    X-ray absorption fine structure (XAFS) experiments in fluorescence mode have been performed in total reflection excitation geometry and conventional 45 deg. /45 deg. excitation/detection geometry for comparison. The experimental results have shown that XAFS measurements are feasible under normal total reflection X-ray fluorescence (TXRF) conditions, i.e. on droplet samples, with excitation in grazing incidence and using a TXRF experimental chamber. The application of the total reflection excitation geometry for XAFS measurements increases the sensitivity compared to the conventional geometry leading to lower accessible concentration ranges. However, XAFS under total reflection excitation condition fails for highly concentrated samples because of the self-absorption effect

  8. First-principles calculations of K-shell X-ray absorption spectra for warm dense nitrogen

    International Nuclear Information System (INIS)

    Li, Zi; Zhang, Shen; Kang, Wei; Wang, Cong; Zhang, Ping

    2016-01-01

    X-ray absorption spectrum is a powerful tool for atomic structure detection on warm dense matter. Here, we perform first-principles molecular dynamics and X-ray absorption spectrum calculations on warm dense nitrogen along a Hugoniot curve. From the molecular dynamics trajectory, the detailed atomic structures are examined for each thermodynamical condition. The K-shell X-ray absorption spectrum is calculated, and its changes with temperature and pressure along the Hugoniot curve are discussed. The warm dense nitrogen systems may contain isolated nitrogen atoms, N 2 molecules, and nitrogen clusters, which show quite different contributions to the total X-ray spectrum due to their different electron density of states. The changes of X-ray spectrum along the Hugoniot curve are caused by the different nitrogen structures induced by the temperature and the pressure. Some clear signatures on X-ray spectrum for different thermodynamical conditions are pointed out, which may provide useful data for future X-ray experiments.

  9. Artificial intelligence applied to the automatic analysis of absorption spectra. Objective measurement of the fine structure constant

    Science.gov (United States)

    Bainbridge, Matthew B.; Webb, John K.

    2017-06-01

    A new and automated method is presented for the analysis of high-resolution absorption spectra. Three established numerical methods are unified into one `artificial intelligence' process: a genetic algorithm (Genetic Voigt Profile FIT, gvpfit); non-linear least-squares with parameter constraints (vpfit); and Bayesian model averaging (BMA). The method has broad application but here we apply it specifically to the problem of measuring the fine structure constant at high redshift. For this we need objectivity and reproducibility. gvpfit is also motivated by the importance of obtaining a large statistical sample of measurements of Δα/α. Interactive analyses are both time consuming and complex and automation makes obtaining a large sample feasible. In contrast to previous methodologies, we use BMA to derive results using a large set of models and show that this procedure is more robust than a human picking a single preferred model since BMA avoids the systematic uncertainties associated with model choice. Numerical simulations provide stringent tests of the whole process and we show using both real and simulated spectra that the unified automated fitting procedure out-performs a human interactive analysis. The method should be invaluable in the context of future instrumentation like ESPRESSO on the VLT and indeed future ELTs. We apply the method to the zabs = 1.8389 absorber towards the zem = 2.145 quasar J110325-264515. The derived constraint of Δα/α = 3.3 ± 2.9 × 10-6 is consistent with no variation and also consistent with the tentative spatial variation reported in Webb et al. and King et al.

  10. Determination of total tin in silicate rocks by graphite furnace atomic absorption spectrometry

    Science.gov (United States)

    Elsheimer, H.N.; Fries, T.L.

    1990-01-01

    A method is described for the determination of total tin in silicate rocks utilizing a graphite furnace atomic absorption spectrometer with a stabilized-temperature platform furnace and Zeeman-effect background correction. The sample is decomposed by lithium metaborate fusion (3 + 1) in graphite crucibles with the melt being dissolved in 7.5% hydrochloric acid. Tin extractions (4 + 1 or 8 + 1) are executed on portions of the acid solutions using a 4% solution of tricotylphosphine oxide in methyl isobutyl ketone (MIBK). Ascorbic acid is added as a reducing agent prior to extraction. A solution of diammonium hydrogenphosphate and magnesium nitrate is used as a matrix modifier in the graphite furnace determination. The limit of detection is > 10 pg, equivalent to > 1 ??g l-1 of tin in the MIBK solution or 0.2-0.3 ??g g-61 in the rock. The concentration range is linear between 2.5 and 500 ??g l-1 tin in solution. The precision, measured as relative standard deviation, is < 20% at the 2.5 ??g l-1 level and < 7% at the 10-30 ??g l-1 level of tin. Excellent agreement with recommended literature values was found when the method was applied to the international silicate rock standards BCR-1, PCC-1, GSP-1, AGV-1, STM-1, JGb-1 and Mica-Fe. Application was made to the determination of tin in geological core samples with total tin concentrations of the order of 1 ??g g-1 or less.

  11. Method for total automation of many-dimensionl diffraction spectra analysis

    International Nuclear Information System (INIS)

    Zlokazov, V.B.

    1985-01-01

    A method meant for automatic analysis of amplitude many-dimensional spectra is described. At the first stage peak search including the procedures of smoothing, identification of peak vertices and their sorting is realized. The method is used in the FIND 2 and DOMUS FORTRAN programs that can operate both on the ES-1040 and CDC-6500 type large computers and SM-3 and SM-4 type small computers

  12. Total quantitative recording of elemental maps and spectra with a scanning microprobe

    International Nuclear Information System (INIS)

    Legge, G.J.F.; Hammond, I.

    1979-01-01

    A system of data recording and analysis has been developed by means of which simultaneously all data from a scanning instrument such as a microprobe can be quantitatively recorded and permanently stored, including spectral outputs from several detectors. Only one scanning operation is required on the specimen. Analysis is then performed on the stored data, which contain quantitative information on distributions of all elements and spectra of all regions

  13. Franck-Condon factors perturbed by damped harmonic oscillators: Solvent enhanced X 1Ag ↔ A1B1u absorption and fluorescence spectra of perylene

    International Nuclear Information System (INIS)

    Wang, Chen-Wen; Zhu, Chaoyuan; Lin, Sheng-Hsien; Yang, Ling; Yu, Jian-Guo

    2014-01-01

    Damped harmonic oscillators are utilized to calculate Franck-Condon factors within displaced harmonic oscillator approximation. This is practically done by scaling unperturbed Hessian matrix that represents local modes of force constants for molecule in gaseous phase, and then by diagonalizing perturbed Hessian matrix it results in direct modification of Huang–Rhys factors which represent normal modes of solute molecule perturbed by solvent environment. Scaling parameters are empirically introduced for simulating absorption and fluorescence spectra of an isolated solute molecule in solution. The present method is especially useful for simulating vibronic spectra of polycyclic aromatic hydrocarbon molecules in which hydrogen atom vibrations in solution can be scaled equally, namely the same scaling factor being applied to all hydrogen atoms in polycyclic aromatic hydrocarbons. The present method is demonstrated in simulating solvent enhanced X 1 A g ↔ A 1 B 1u absorption and fluorescence spectra of perylene (medium-sized polycyclic aromatic hydrocarbon) in benzene solution. It is found that one of six active normal modes v 10 is actually responsible to the solvent enhancement of spectra observed in experiment. Simulations from all functionals (TD) B3LYP, (TD) B3LYP35, (TD) B3LYP50, and (TD) B3LYP100 draw the same conclusion. Hence, the present method is able to adequately reproduce experimental absorption and fluorescence spectra in both gas and solution phases

  14. Total absorption gamma-ray spectroscopy (TAGS): Current status of measurement programmes for decay heat calculations and other applications. Summary report of consultants' meeting

    International Nuclear Information System (INIS)

    Nichols, A.L.; Nordborg, C.

    2009-02-01

    A Consultants' Meeting on 'Total Absorption Gamma-ray Spectroscopy (TAGS)' was held on 27-28 January 2009 at the IAEA Headquarters, Vienna, Austria. All presentations, discussions and recommendations of this meeting are contained within this report. The purpose of the meeting was to report and discuss progress and plans to measure total gamma-ray spectra in order to derive mean beta and gamma decay data for decay heat calculations and other applications. This form of review had been recommended by contributors to Subgroup 25 of the OECD-NEA Working Party on International Evaluation Cooperation of the Nuclear Science Committee, for implementation in 2008/09. Hence, relevant specialists were invited to discuss their recently performed and planned TAGS studies, along with experimentalists proposing to assemble and operate such dedicated facilities. Knowledge and quantification of antineutrino spectra is believed to be a significant asset in the non-invasive monitoring of reactor operations and possible application in safeguards, as well as fundamental in the study of neutrino oscillations - these data needs were also debated in terms of appropriate TAGS measurements. A re-assessment of the current request list for TAGS studies is merited and was undertaken in the context of decay heat calculations, and agreement was reached to extend these requirements to the derivation of antineutrino spectra. (author)

  15. Unexpected solvent effects on the UV/Vis absorption spectra of o-cresol in toluene and benzene: in contrast with non-aromatic solvents.

    Science.gov (United States)

    Zheng, Dong; Yuan, Xiang-Ai; Ma, Haibo; Li, Xiaoxiong; Wang, Xizhang; Liu, Ziteng; Ma, Jing

    2018-03-01

    Cresol is a prototype molecule in understanding intermolecular interactions in material and biological systems, because it offers different binding sites with various solvents and protonation states under different pH values. It is found that the UV/Vis absorption spectra of o -cresol in aromatic solvents (benzene, toluene) are characterized by a sharp peak, unlike the broad double-peaks in 11 non-aromatic solvents. Both molecular dynamics simulations and electronic structure calculations revealed the formation of intermolecular π-complexation between o -cresol and aromatic solvents. The thermal movements of solvent and solute molecules render the conformations of o -cresol changing between trans and cis isomers. The π-interaction makes the cis configuration a dominant isomer, hence leading to the single keen-edged UV/Vis absorption peak at approximately 283 nm. The free conformation changes between trans and cis in aqueous solution rationalize the broader absorption peaks in the range of 260-280 nm. The pH dependence of the UV/Vis absorption spectra in aqueous solutions is also rationalized by different protonation states of o -cresol. The explicit solvent model with long-ranged interactions is vital to describe the effects of π-complexation and electrostatic interaction on the UV/Vis absorption spectra of o -cresol in toluene and alkaline aqueous (pH > 10.3) solutions, respectively.

  16. Assisted Interpretation of Laser-Induced Fluorescence Spectra of Egg-Based Binding Media Using Total Emission Fluorescence Spectroscopy

    International Nuclear Information System (INIS)

    Anglos, D.; Nevin, A.

    2006-01-01

    Laser-induced fluorescence (LIF) spectroscopy can provide nondestructive, qualitative analysis of protein-based binding media found in artworks. Fluorescence emissions from proteins in egg yolk and egg white are due to auto fluorescent aromatic amino acids as well as other native and age-related fluorophores, but the potential of fluorescence spectroscopy for the differentiation between binding media is dependent on the choice of a suitable excitation wavelength and limited by problems in interpretation. However, a better understanding of emission spectra associated with LIF can be achieved following comparisons with total emission fluorescence spectra where a series of consecutive emission spectra are recorded over a specific range. Results using nanosecond UV laser sources for LIF of egg-based binding media are presented which are rationalised following comparisons with total emission spectra. Specifically, fluorescence is assigned to tryptophan and oxidation products of amino acids; in the case of egg yolk, fatty-acid polymerisation and age-related degradation products account for the formation of fluorophores.

  17. Absorption spectra and cyclic voltammograms of uranium species in molten lithium molybdate-sodium molybdate eutectic at 550 C

    International Nuclear Information System (INIS)

    Nagai, T.; Fukushima, M.; Myochin, M.; Uehara, A.; Fujii, T.; Yamana, H.; Sato, N.

    2011-01-01

    Absorption spectra of uranium species dissolved in molten lithium molybdate.sodium molybdate eutectic of 0.51Li 2 MoO 4 -0.49Na 2 MoO 4 mixture at 550 C were measured by UV/Vis/NIR spectrophotometry, and their redox reactions were investigated by cyclic voltammetry. We found that the major ions of uranium species dissolved in the melt were uranyl penta-valent. After purging dry oxygen gas into the melt, pentavalent species were oxidized to the uranyl hexa-valent. In the cyclic voltammetry of the melt without uranium species, it was confirmed that the lithium-sodium molybdenum oxide compounds were deposited on the working electrode at the negative potential and the lithium molybdenum oxide compounds were deposited on the counter electrode at positive potential. When UO 2 was dissolved into the melt, the reductive reaction of the uranium species was observed at the reductive potential of the pure melt. This suggests that the uranium species dissolved in the melts could be recovered as mixed uranium-molybdenum oxides by electrolysis. (orig.)

  18. Impact of the total absorption gamma-ray spectroscopy on FP decay heat calculations

    International Nuclear Information System (INIS)

    Yoshida, Tadashi; Tachibana, Takahiro; Katakura, Jun-ichi

    2004-01-01

    We calculated the average β- and γ-ray energies, E β and E γ , for 44 short-lived isotopes of Rb, Sr, Y, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm and Eu from the data by Greenwood et al, who measured the β-feed in the decay of these nuclides using the total absorption γ-ray spectrometer. These E β and E γ were incorporated into the decay files from JENDL, JEF2.2 and ENDF-B/VI, and the decay heats were calculated. The results were compared with the integral measurements by the University of Tokyo, ORNL and Lowell. In the case of JENDL, where the correction for the so-called Pandemonium effect is applied on the basis of the gross theory, the very good agreement is no longer maintained. The γ-ray component is overestimated in the cooling time range from 3 to 300 seconds, suggesting a kind of an over-correction as for the Pandemonium effect. We have to evaluate both the applicability of the TAGS results and the correction method itself in order to generate a more consistent data basis for decay heat summation calculations. (author)

  19. Studies of the Effective Total and Resonance Absorption Cross Sections for Zircaloy 2 and Zirconium

    Energy Technology Data Exchange (ETDEWEB)

    Hellstrand, E; Lindahl, G; Lundgren, G

    1961-06-15

    Using pile oscillator technique, the total absorption cross section for zircaloy 2 plates has been determined in the neutron spectrum of the reactor R1. The plate thickness was varied in six steps from 0. 2 mm to 6. 4 mm. The thermal cross section for the alloy was calculated from cross section data and the known composition of the alloy. By subtracting this value from the measured cross sections and dividing by the factor {alpha}=2/{radical}({pi}) x r x {radical}(T/T{sub 0}) the effective resonance integrals were obtained. After subtraction of a constant amount for resonance contributions from hafnium, tin etc., effective resonance integrals for zirconium could be evaluated. An extrapolated value of 0.85 {+-} 0.15 b was obtained for the infinitely dilute integral (l/v part excluded). The ratio of the resonance integral at plate thicknesses 0.2 and 6.4 mm came out as 1.65 {+-} 0.25.

  20. Monte Carlo simulation of the nTOF Total Absorption Calorimeter

    International Nuclear Information System (INIS)

    Guerrero, C.; Cano-Ott, D.; Mendoza, E.; Taín, J.L.; Algora, A.; Berthoumieux, E.; Colonna, N.; Domingo-Pardo, C.; González-Romero, E.; Heil, M.; Jordán, D.; Käppeler, F.; Lampoudis, C.; Martínez, T.; Massimi, C.; Plag, R.

    2012-01-01

    The n T OF Total Absorption Calorimeter (TAC) is a 4π BaF 2 segmented detector used at CERN for measuring neutron capture cross-sections of importance for the design of advanced nuclear reactors. This work presents the simulation code that has been developed in GEANT4 for the accurate determination of the detection efficiency of the TAC for neutron capture events. The code allows to calculate the efficiency of the TAC for every neutron capture state, as a function of energy, crystal multiplicity, and counting rate. The code includes all instrumental effects such as the single crystal detection threshold and energy resolution, finite size of the coincidence time window, and signal pile-up. The results from the simulation have been validated with experimental data for a large set of electromagnetic de-excitation patterns: β-decay of well known calibration sources, neutron capture reactions in light nuclei with well known level schemes like nat Ti, reference samples used in (n,γ) measurements like 197 Au and experimental data from an actinide sample like 240 Pu. The systematic uncertainty in the determination of the detection efficiency has been estimated for all the cases. As a representative example, the accuracy reached for the case of 197 Au(n,γ) ranges between 0.5% and 2%, depending on the experimental and analysis conditions. Such a value matches the high accuracy required for the nuclear cross-section data needed in advanced reactor design.

  1. How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: A simple generalization of ground-state Kubo theory

    International Nuclear Information System (INIS)

    Petit, Andrew S.; Subotnik, Joseph E.

    2014-01-01

    In this paper, we develop a surface hopping approach for calculating linear absorption spectra using ensembles of classical trajectories propagated on both the ground and excited potential energy surfaces. We demonstrate that our method allows the dipole-dipole correlation function to be determined exactly for the model problem of two shifted, uncoupled harmonic potentials with the same harmonic frequency. For systems where nonadiabatic dynamics and electronic relaxation are present, preliminary results show that our method produces spectra in better agreement with the results of exact quantum dynamics calculations than spectra obtained using the standard ground-state Kubo formalism. As such, our proposed surface hopping approach should find immediate use for modeling condensed phase spectra, especially for expensive calculations using ab initio potential energy surfaces

  2. Above band gap absorption spectra of the arsenic antisite defect in low temperature grown GaAs and AlGaAs

    DEFF Research Database (Denmark)

    Dankowski, S. U.; Streb, D.; Ruff, M.

    1996-01-01

    coefficients at the band gap are twice as high as for high temperature grown materials. By annealing the samples, we obtained a drastic reduced absorption coefficient below as well as above the band gap. We observed absorption changes up to 17 000 cm(-1) for LT-GaAs and 9000 cm(-1) for LT-AlGaAs taking place......Room temperature absorption spectra of low temperature molecular beam epitaxy grown GaAs (LT-GaAs) and AlGaAs (LT-AlGaAs) are reported. We performed measurements in an extended spectral range from 0.8 eV to photon energies of 2.8 eV far above the band gap. For as-grown LT-materials, the absorption...

  3. Photoluminescence and optical absorption spectra of {gamma}{sub 1}-(Ga{sub x}In{sub 1-x}){sub 2}Se{sub 3} mixed crystals

    Energy Technology Data Exchange (ETDEWEB)

    Kranjcec, M. [Department of Geotechnics, University of Zagreb, 7 Hallerova Aleja, Varazdin, 42000 (Croatia); Ruder Boskovic Institute, 54 Bijenicka Cesta, Zagreb, 10000 (Croatia); Studenyak, I.P. [Uzhhorod National University, 46 Pidhirna Str., Uzhhorod, 88000 (Ukraine); Azhniuk, Yu. M. [Institute of Electron Physics, Ukr. Nat. Acad. Sci., 21 Universytetska Str., Uzhhorod, 88000 (Ukraine)

    2005-08-01

    Temperature and compositional studies of photoluminescence and optical absorption edge spectra of {gamma}{sub 1}-(Ga{sub x}In{sub 1-x}){sub 2}Se{sub 3} mixed crystals with x=0.1-0.4 are performed. Exciton and impurity-related photoluminescence bands are revealed at low temperatures and Urbach shape of the absorption edge is observed in the temperature range 77-300 K. Temperature and compositional dependences of the photoluminescence band spectral positions and halfwidths as well as optical pseudogap and absorption edge energy width are investigated. Mechanisms of radiative recombination and optical absorption as well as crystal lattice disordering processes in {gamma}{sub 1}-(Ga{sub x}In{sub 1-x}){sub 2}Se{sub 3} solid solutions are studied. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  4. Shapes of the $^{192,190}$Pb ground states from beta decay studies using the total absorption technique

    CERN Document Server

    Estevez Aguado, M.E.; Agramunt, J.; Rubio, B.; Tain, J.L.; Jordan, D.; Fraile, L.M.; Gelletly, W.; Frank, A.; Csatlos, M.; Csige, L.; Dombradi, Zs.; Krasznahorkay, A.; Nacher, E.; Sarriguren, P.; Borge, M.J.G.; Briz, J.A.; Tengblad, O.; Molina, F.; Moreno, O.; Kowalska, M.; Fedosseev, V.N.; Marsh, B.A.; Fedorov, D.V.; Molkanov, P.L.; Andreyev, A.N.; Seliverstov, M.D.; Burkard, K.; Huller, W.

    2015-01-01

    The beta decay of $^{192,190}$Pb has been studied using the total absorption technique at the ISOLDE(CERN) facility. The beta-decay strength deduced from the measurements, combined with QRPA theoretical calculations, allow us to infer that the ground states of the $^{192,190}$Pb isotopes are spherical. These results represent the first application of the shape determination method using the total absorption technique for heavy nuclei and in a region where there is considerable interest in nuclear shapes and shape effects.

  5. Infrared Absorption Spectra, Radiative Efficiencies, and Global Warming Potentials of Newly-Detected Halogenated Compounds: CFC-113a, CFC-112 and HCFC-133a

    Directory of Open Access Journals (Sweden)

    Maryam Etminan

    2014-07-01

    Full Text Available CFC-113a (CF3CCl3, CFC-112 (CFCl2CFCl2 and HCFC-133a (CF3CH2Cl are three newly detected molecules in the atmosphere that are almost certainly emitted as a result of human activity. It is important to characterise the possible contribution of these gases to radiative forcing of climate change and also to provide information on the CO2-equivalence of their emissions. We report new laboratory measurements of absorption cross-sections of these three compounds at a resolution of 0.01 cm−1 for two temperatures 250 K and 295 K in the spectral range of 600–1730 cm−1. These spectra are then used to calculate the radiative efficiencies and global warming potentials (GWP. The radiative efficiencies are found to be between 0.15 and 0.3 W∙m−2∙ppbv−1. The GWP for a 100 year time horizon, relative to carbon dioxide, ranges from 340 for the relatively short-lived HCFC-133a to 3840 for the longer-lived CFC-112. At current (2012 concentrations, these gases make a trivial contribution to total radiative forcing; however, the concentrations of CFC-113a and HCFC-133a are continuing to increase. The 2012 CO2-equivalent emissions, using the GWP (100, are estimated to be about 4% of the current global CO2-equivalent emissions of HFC-134a.

  6. Assignment of near-edge x-ray absorption fine structure spectra of metalloporphyrins by means of time-dependent density-functional calculations

    International Nuclear Information System (INIS)

    Schmidt, Norman; Fink, Rainer; Hieringer, Wolfgang

    2010-01-01

    The C 1s and N 1s near-edge x-ray absorption fine structure (NEXAFS) spectra of three prototype tetraphenyl porphyrin (TPP) molecules are discussed in the framework of a combined experimental and theoretical study. We employ time-dependent density-functional theory (TDDFT) to compute the NEXAFS spectra of the open- and closed-shell metalloporphyrins CoTPP and ZnTPP as well as the free-base 2HTPP in realistic nonplanar conformations. Using Becke's well-known half-and-half hybrid functional, the computed core excitation spectra are mostly in good agreement with the experimental data in the low-energy region below the appropriate ionization threshold. To make these calculations feasible, we apply a new, simple scheme based on TDDFT using a modified single-particle input spectrum. This scheme is very easy to implement in standard codes and allows one to compute core excitation spectra at a similar cost as ordinary UV/vis spectra even for larger molecules. We employ these calculations for a detailed assignment of the NEXAFS spectra including subtle shifts in certain peaks of the N 1s spectra, which depend on the central coordination of the TPP ligand. We furthermore assign the observed NEXAFS resonances to the individual molecular subunits of the investigated TPP molecules.

  7. UV-VIS absorption spectra of molten AgCl and AgBr and of their mixtures with group I and II halide salts

    Energy Technology Data Exchange (ETDEWEB)

    Greening, Giorgio G.W. [Technische Universitaet Darmstadt (Germany). Eduard-Zintl-Institut fuer Anorganische und Physikalische Chemie

    2015-07-01

    The UV-VIS absorption spectra of (Ag{sub 1-X}[Li-Cs, Ba]{sub X})Cl and of (Ag{sub 1-X}[Na, K, Cs]{sub X})Br at 823 K at the concentrations X=0.0, 0.1, 0.2 have been measured. The findings show that on adding the respective halides to molten silver chloride and silver bromide, shifts of the fundamental absorption edge to shorter wavelengths result. A correlation between the observed shifts and the expansion of the silver sub-lattice is found, which is valid for both silver halide systems studied in this work.

  8. Influence of Gamma-Ray Irradiation on Absorption and Fluorescent Spectra of Nd:YAG and Yb:YAG Laser Crystals

    Institute of Scientific and Technical Information of China (English)

    SUN Dun-Lu; ZHANG Qing-Li; XIAO Jing-Zhong; LUO Jian-Qiao; JIANG Hai-He; YIN Shao-Tang

    2008-01-01

    We investigate the influence of gamma-ray irradiation on the absorption and fluorescent spectra of Nd3+ : Y3Al5O12 (Nd:YAG) and Yb3+ :Y3Al5O12 (Yb:YAG) crystals grown by the Czochralski method. Two additional absorption (AA) bands induced by gamma-ray irradiation appear at 255nm and 340nm. The former is eontributed due to Fe3+ impurity, the latter is due to Fe2+ ions and F-type colour centres. The intensity of the excitation and emission spectra as well as the fluorescent lifetime of Nd:YAG crystal decrease after the irradiation of 100 Mrad gamma-ray. In contrast, the same dose irradiation does not impair the fluorescent properties of Yb: YA G crystal. These results indicate that Yb: YA G crystal possesses the advantage over Nd: YA G crystal that has better reliability for applications in harsh radiant environment.

  9. Synthesis and investigation of solvent effects on the ultraviolet absorption spectra of 5-substituted-4-methyl-3-cyano-6-hydroxy-2-pyridones

    Directory of Open Access Journals (Sweden)

    NATASA V. VALENTIC

    2001-08-01

    Full Text Available A number of 5-substituted-4-methyl-3-cyano-6-hydroxy-2-pyridones from cyanoacetamide and the corresponding alkyl ethyl acetoacetates were synthesized according to modified literature procedures. The alkyl ethyl acetoacetates were obtained by the reaction of C-alkylation of ethyl acetoacetate. An investigation of the reaction conditions for the synthesis of 4-methyl-3-cyano-6-hydroxy-2-pyridone from cyanoacetamide and ethyl acetoacetate in eight different solvents was also performed. The ultraviolet absorption spectra of synthesized pyridones were measured in nine different solvents in the range 200–400 nm. The effects of solvent polarity and hydrogen bonding on the absorption spectra are interpreted by means of linear solvation energy relationships using a general equation of the form n = n0 + sp* + aa + bb, where p* is a measure of the solvent polarity, a is the scale of the solvent hydrogen bond donor acidities and b is the scale of the solvent hydrogen bond acceptor basicities.

  10. Studies on pigments of the myxomycete Physarum nudum. I. Absorption spectra of the crude extracts of pigments from plasmodia cultured in continuous light and in darkness

    Directory of Open Access Journals (Sweden)

    L. Rakoczy

    2015-01-01

    Full Text Available 1. Method for extraction and crude separation of the plasmodial pigments of the myxomycete Physarum nudum cultured in light and in darkness were elaborated. 2.\tBy the use of various solvents in the procedure of extraction three pigment fractions were obtained from plasmodia cultured in the dark and four fractions from those grown under continuous light. 3. The absorption spectra of the particular fractions within the UV and visible range were determined.

  11. Studies on amino acid absorption and protein metabolism in the rat following total gastrectomy

    International Nuclear Information System (INIS)

    Walter, F.; Czarnetzki, H.D.; Albert, H.; Schwokowski, C.; Junghans, P.; Jung, K.; Akademie der Wissenschaften der DDR, Leipzig. Zentralinstitut fuer Isotopen- und Strahlenforschung)

    1982-01-01

    Rats were gastrectomized according to Graham and Longmire/Guetgemann, resp. 6 to 12 weeks after gastrectomy the animals received a single dose of 15 N-glycine with the food. 15 N excretion has been determined every 12 hours for 5 days. All rats revealed a positive N balance. Urinary excretion of 15 N was significantly less in rats operated according to Graham (missing duodenal passage) than in the controls and those operated according to Longmire. The differences seem to be caused by differently fast absorption, but the disturbances in the amino acid absorption are not aggravating and N balance and protein synthesis are normal

  12. Artifact suppression in electron paramagnetic resonance imaging of 14N- and 15N-labeled nitroxyl radicals with asymmetric absorption spectra

    Science.gov (United States)

    Takahashi, Wataru; Miyake, Yusuke; Hirata, Hiroshi

    2014-10-01

    This article describes an improved method for suppressing image artifacts in the visualization of 14N- and 15N-labeled nitroxyl radicals in a single image scan using electron paramagnetic resonance (EPR). The purpose of this work was to solve the problem of asymmetric EPR absorption spectra in spectral processing. A hybrid function of Gaussian and Lorentzian lineshapes was used to perform spectral line-fitting to successfully separate the two kinds of nitroxyl radicals. This approach can process the asymmetric EPR absorption spectra of the nitroxyl radicals being measured, and can suppress image artifacts due to spectral asymmetry. With this improved visualization method and a 750-MHz continuous-wave EPR imager, a temporal change in the distributions of a two-phase paraffin oil and water/glycerin solution system was visualized using lipophilic and hydrophilic nitroxyl radicals, i.e., 2-(14-carboxytetradecyl)-2-ethyl-4,4-dimethyl-3-oxazolidinyloxy (16-DOXYL stearic acid) and 4-hydroxyl-2,2,6,6-tetramethylpiperidine-d17-1-15N-1-oxyl (TEMPOL-d17-15N). The results of the two-phase separation experiment verified that reasonable artifact suppression could be achieved by the present method that deals with asymmetric absorption spectra in the EPR imaging of 14N- and 15N-labeled nitroxyl radicals.

  13. Determining CDOM Absorption Spectra in Diverse Coastal Environments Using a Multiple Pathlength, Liquid Core Waveguide System. Measuring the Absorption of CDOM in the Field Using a Multiple Pathlength Liquid Waveguide System

    Science.gov (United States)

    Miller, Richard L.; Belz, Mathias; DelCastillo, Carlos; Trzaska, Rick

    2000-01-01

    We evaluated the accuracy, sensitivity and precision of a multiple pathlength, liquid core waveguide (MPLCW) system for measuring colored dissolved organic matter (CDOM) absorption in the UV-visible spectral range (370-700 nm). The MPLCW has four optical paths (2.0, 9.8, 49.3, and 204 cm) coupled to a single Teflon AF sample cell. Water samples were obtained from inland, coastal and ocean waters ranging in salinity from 0 to 36 PSU. Reference solutions for the MPLCW were made having a refractive index of the sample. CDOM absorption coefficients, a(sub CDOM), and the slope of the log-linearized absorption spectra, S, were compared with values obtained using a dual-beam spectrophotometer. Absorption of phenol red secondary standards measured by the MPLCW at 558 nm were highly correlated with spectrophotometer values (r > 0.99) and showed a linear response across all four pathlengths. Values of a(sub CDOM) measured using the MPLCW were virtually identical to spectrophotometer values over a wide range of concentrations. The dynamic range of a(sub CDOM) for MPLCW measurements was 0.002 - 231.5/m. At low CDOM concentrations (a(sub 370) CDOM) were slightly greater than MPLCW values and showed larger fluctuations at longer wavelengths due to limitations in instrument precision. In contrast, MPLCW spectra followed an exponential to 600 nm for all samples. The maximum deviation in replicate MPLCW spectra was less than 0.001 absorbance units. The portability, sampling, and optical characteristics of a MPLCW system provide significant enhancements for routine CDOM absorption measurements in a broad range of natural waters.

  14. Influence of TiO2 Nanocrystals Fabricating Dye-Sensitized Solar Cell on the Absorption Spectra of N719 Sensitizer

    Directory of Open Access Journals (Sweden)

    Puhong Wen

    2012-01-01

    Full Text Available The absorption spectra of N719 sensitizer anchored on the films prepared by TiO2 nanocrystals with different morphology and size were investigated for improving the performance of dye-sensitized solar cell (DSC. We find that the morphology and size of TiO2 nanocrystals can affect the UV-vis and FT-IR spectra of the sensitizer anchored on their surfaces. In particular, the low-energy metal-to-ligand charge-transfer transitions (MLCT band in the visible absorption spectra of N719 is strongly affected, and locations of these MLCT bands revealed larger differences. The results indicate that there is a red shift of MLCT band in the spectra obtained by using TiO2 nanocrystals with long morphology and large size compared to that in solution. And it produced a larger red-shift on the MLCT band after TiO2 nanocrystals with small size mixed with some long nanocrystals. Accordingly, the utilization rate to visible light is increased. This is a reason why the DSC prepared by using such film as a photoelectrode has better performance than before mixing.

  15. Effect of ligand nature and geometry of its surrounding on electron absorption spectra of NpO22+ and PuO22+ compounds

    International Nuclear Information System (INIS)

    Sokolov, E.I.; Tebelev, L.G.; Melkaya, R.F.; Rykov, A.G.

    1981-01-01

    Electron absorption spectra of actinide compounds with the symmetry of the nearest surrounding of actinyl-ions as follows: Dsub(2h)-AnO 2 (NO 3 ) 2 xnH 2 O, AnO 2 (CH 3 COO) 2 x2H 2 O; Dsub(3h)-MAnO 2 (NO 3 ) 3 (M-K, Rb, Cs), NaAnO 2 (CH 3 COO) 3 , (NH 4 ) 4 AnO 2 (CO 3 ) 3 ; Dsub(4h)-Cs 2 AnO 2 Cl 4 , where An-U, Np, Pb, are measured at room temperature. It is established that position, intensity and form of absorption bands in neptunyl compound spectra are sensible equally to geometry of coordination sphere and to ligand nature. The character of the change of plutonyl compound spectra is the same as of neptunyl ones: it is determined both by surrounding geometry and chemical nature of ligands. It is shown that in the near infrared region ligand effect on plutonyl compound spectra with the symmetry of anion complex Dsub(3h) is weaker than in the visible region

  16. Solvatochromic effect studies on the absorption spectra of 4-((2-ethylphenyl)diazenyl)benzene-1,3-diol and 2-((2-ethylphenyl)diazenyl)benzene-1,3,5-triol molecules

    Energy Technology Data Exchange (ETDEWEB)

    Guelseven, Yadigar; Tasal, Erol; Sidir, Isa [Department of Physics, Faculty of Arts and Sciences, Eskisehir Osmangazi University, Eskisehir 26480 (Turkey); Guengoer, Tayyar [Department of Physics, Faculty of Arts and Sciences, Akdeniz University, Antalya (Turkey); Berber, Halil [Department of Chemistry, Faculty of Sciences, Anadolu University, Eskisehir (Turkey); Oegretir, Cemil [Department of Chemistry, Faculty of Arts and Sciences, Eskisehir Osmangazi University, Eskisehir (Turkey)

    2009-06-15

    The electronic absorption spectra of 4-((2-ethylphenyl)diazenyl)benzene-1,3-diol and 2-((2-ethylphenyl)diazenyl)benzene-1,3,5-triol molecules in the nine different solvent variable electronic characters have been recorded. The solvent dependent maximum absorption band ({pi}-{pi}* transitions) shifts, {nu}{sub max}, were analyzed using a wide range of parameters such as refractive index, dielectric constant and Kamlet-Taft parameters [hydrogen bond donating ability ({alpha}) and hydrogen bond accepting ability ({beta})]. The electronic transitions are assigned and the solvent-induced spectral shifts have been analyzed in relation to the different solute-solvent interaction mechanism using computational chemistry. The intermolecular interaction types in the azobenzene derivatives solutions have been established on the basis of a multiple linear regression analysis. The fitting coefficients obtained from this analysis allowed us to estimate the contribution of each type of interactions to the total spectral shifts in the studied solutions. (author)

  17. Vibrational, X-ray absorption, and Mössbauer spectra of sulfate minerals from the weathered massive sulfide deposit at Iron Mountain, California

    Science.gov (United States)

    Majzlan, Juraj; Alpers, Charles N.; Bender Koch, Christian; McCleskey, R. Blaine; Myneni, Satish B.C.; Neil, John M.

    2014-01-01

    The Iron Mountain Mine Superfund site in California is a prime example of an acid mine drainage (AMD) system with well developed assemblages of sulfate minerals typical for such settings. Here we present and discuss the vibrational (infrared), X-ray absorption, and Mössbauer spectra of a number of these phases, augmented by spectra of a few synthetic sulfates related to the AMD phases. The minerals and related phases studied in this work are (in order of increasing Fe2O3/FeO): szomolnokite, rozenite, siderotil, halotrichite, römerite, voltaite, copiapite, monoclinic Fe2(SO4)3, Fe2(SO4)3·5H2O, kornelite, coquimbite, Fe(SO4)(OH), jarosite and rhomboclase. Fourier transform infrared spectra in the region 750–4000 cm−1 are presented for all studied phases. Position of the FTIR bands is discussed in terms of the vibrations of sulfate ions, hydroxyl groups, and water molecules. Sulfur K-edge X-ray absorption near-edge structure (XANES) spectra were collected for selected samples. The feature of greatest interest is a series of weak pre-edge peaks whose position is determined by the number of bridging oxygen atoms between Fe3+ octahedra and sulfate tetrahedra. Mössbauer spectra of selected samples were obtained at room temperature and 80 K for ferric minerals jarosite and rhomboclase and mixed ferric–ferrous minerals römerite, voltaite, and copiapite. Values of Fe2+/[Fe2+ + Fe3+] determined by Mössbauer spectroscopy agree well with those determined by wet chemical analysis. The data presented here can be used as standards in spectroscopic work where spectra of well-characterized compounds are required to identify complex mixtures of minerals and related phases.

  18. Nitrogen K-edge X-ray absorption near edge structure (XANES) spectra of purine-containing nucleotides in aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Shimada, Hiroyuki; Fukao, Taishi; Minami, Hirotake; Ukai, Masatoshi [Department of Applied Physics, Tokyo University of Agriculture and Technology, Koganei-shi, Tokyo 184-8588 (Japan); Fujii, Kentaro; Yokoya, Akinari [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai-mura, Naka-gun, Ibaraki 319-1195 (Japan); Fukuda, Yoshihiro; Saitoh, Yuji [Synchrotron Radiation Research Center, Japan Atomic Energy Agency, Sayo-gun, Hyougo 679-5148 (Japan)

    2014-08-07

    The N K-edge X-ray absorption near edge structure (XANES) spectra of the purine-containing nucleotide, guanosine 5{sup ′}-monophosphate (GMP), in aqueous solution are measured under various pH conditions. The spectra show characteristic peaks, which originate from resonant excitations of N 1s electrons to π* orbitals inside the guanine moiety of GMP. The relative intensities of these peaks depend on the pH values of the solution. The pH dependence is explained by the core-level shift of N atoms at specific sites caused by protonation and deprotonation. The experimental spectra are compared with theoretical spectra calculated by using density functional theory for GMP and the other purine-containing nucleotides, adenosine 5{sup ′}-monophosphate, and adenosine 5{sup ′}-triphosphate. The N K-edge XANES spectra for all of these nucleotides are classified by the numbers of N atoms with particular chemical bonding characteristics in the purine moiety.

  19. Competition effects in cation binding to humic acid: Conditional affinity spectra for fixed total metal concentration conditions

    Science.gov (United States)

    David, Calin; Mongin, Sandrine; Rey-Castro, Carlos; Galceran, Josep; Companys, Encarnació; Garcés, José Luis; Salvador, José; Puy, Jaume; Cecilia, Joan; Lodeiro, Pablo; Mas, Francesc

    2010-09-01

    Information on the Pb and Cd binding to a purified Aldrich humic acid (HA) is obtained from the influence of different fixed total metal concentrations on the acid-base titrations of this ligand. NICA (Non-Ideal Competitive Adsorption) isotherm has been used for a global quantitative description of the binding, which has then been interpreted by plotting the Conditional Affinity Spectra of the H + binding at fixed total metal concentrations (CAScTM). This new physicochemical tool, here introduced, allows the interpretation of binding results in terms of distributions of proton binding energies. A large increase in the acidity of the phenolic sites as the total metal concentration increases, especially in presence of Pb, is revealed from the shift of the CAScTM towards lower affinities. The variance of the CAScTM distribution, which can be used as a direct measure of the heterogeneity, also shows a significant dependence on the total metal concentration. A discussion of the factors that influence the heterogeneity of the HA under the conditions of each experiment is provided, so that the smoothed pattern exhibited by the titration curves can be justified.

  20. The investigation of hydrogens bonds between sulphur-bearing heterocyclic and proton-donor compounds by IR absorption spectra

    International Nuclear Information System (INIS)

    Narziev, B.N.; Nurulloev, M.; Makhkambaev, D.

    1982-01-01

    In this article the results of intermolecular interaction study of sulfur-containing heterocyclic (thiophene, thiophane) and proton-donar (water, alcohol, carbonic acids, chlorophon) molecules for measuring of IR spectrum absorption of protondonar compounds in soluted shape are presented

  1. Automated atomic absorption spectrometric determination of total arsenic in water and streambed materials

    Science.gov (United States)

    Fishman, M.

    1977-01-01

    An automated method to determine both inorganic and organic forms of arsenic In water, water-suspended mixtures, and streambed materials Is described. Organic arsenic-containing compounds are decomposed by either ultraviolet radiation or by suHurlc acid-potassium persulfate digestion. The arsenic liberated, with Inorganic arsenic originally present, is reduced to arsine with sodium borohydrlde. The arable Is stripped from the solution with the aid of nitrogen and Is then decomposed In a tube furnace heated to 800 ??C which Is placed in the optical path of an atomic absorption spectrometer. Thirty samples per hour can be analyzed to levels of 1 ??g arsenic per liter.

  2. Application of the Polynomial-Based Least Squares and Total Least Squares Models for the Attenuated Total Reflection Fourier Transform Infrared Spectra of Binary Mixtures of Hydroxyl Compounds.

    Science.gov (United States)

    Shan, Peng; Peng, Silong; Zhao, Yuhui; Tang, Liang

    2016-03-01

    An analysis of binary mixtures of hydroxyl compound by Attenuated Total Reflection Fourier transform infrared spectroscopy (ATR FT-IR) and classical least squares (CLS) yield large model error due to the presence of unmodeled components such as H-bonded components. To accommodate these spectral variations, polynomial-based least squares (LSP) and polynomial-based total least squares (TLSP) are proposed to capture the nonlinear absorbance-concentration relationship. LSP is based on assuming that only absorbance noise exists; while TLSP takes both absorbance noise and concentration noise into consideration. In addition, based on different solving strategy, two optimization algorithms (limited-memory Broyden-Fletcher-Goldfarb-Shanno (LBFGS) algorithm and Levenberg-Marquardt (LM) algorithm) are combined with TLSP and then two different TLSP versions (termed as TLSP-LBFGS and TLSP-LM) are formed. The optimum order of each nonlinear model is determined by cross-validation. Comparison and analyses of the four models are made from two aspects: absorbance prediction and concentration prediction. The results for water-ethanol solution and ethanol-ethyl lactate solution show that LSP, TLSP-LBFGS, and TLSP-LM can, for both absorbance prediction and concentration prediction, obtain smaller root mean square error of prediction than CLS. Additionally, they can also greatly enhance the accuracy of estimated pure component spectra. However, from the view of concentration prediction, the Wilcoxon signed rank test shows that there is no statistically significant difference between each nonlinear model and CLS. © The Author(s) 2016.

  3. DFT study of electron absorption and emission spectra of pyramidal LnPc(OAc) complexes of some lanthanide ions in the solid state

    Science.gov (United States)

    Hanuza, J.; Godlewska, P.; Lisiecki, R.; Ryba-Romanowski, W.; Kadłubański, P.; Lorenc, J.; Łukowiak, A.; Macalik, L.; Gerasymchuk, Yu.; Legendziewicz, J.

    2018-05-01

    The electron absorption and emission spectra were measured for the pyramidal LnPc(OAc) complexes in the solid state and co-doped in silica glass, where Ln = Er, Eu and Ho. The theoretical electron spectra were determined from the quantum chemical DFT calculation using four approximations CAM-B3LYP/LANL2DZ, CAM-B3LYP/CC-PVDZ, B3LYP/LANL2DZ and B3LYP/CC-PVDZ. It was shown that the best agreement between the calculated and experimental structural parameters and spectroscopic data was reached for the CAM-B3LYP/LANL2DZ model. The emission spectra were measured using the excitations both in the ligand and lanthanide absorption ranges. The possibility of energy transfer between the phthalocyanine ligand and excited states of lanthanide ions was discussed. It was shown that the back energy transfer from metal states to phthalocyanine state is responsible for the observed emission of the studied complexes both in the polycrystalline state and silica glass.

  4. FTIR measurements of mid-IR absorption spectra of gaseous fatty acid methyl esters at T=25–500 °C

    International Nuclear Information System (INIS)

    Campbell, M.F.; Freeman, K.G.; Davidson, D.F.; Hanson, R.K.

    2014-01-01

    Gas-phase mid-infrared (IR) absorption spectra (2500–3400 cm −1 ) for eleven fatty acid methyl esters (FAMEs) have been quantitatively measured at temperatures between 25 and 500 °C using an FTIR spectrometer with a resolution of 1 cm −1 . Using these spectra, the absorption cross section at 3.39 μm, corresponding to the monochromatic output of a helium–neon laser, is reported for each of these fuels as a function of temperature. The data indicate that the 3.39 μm cross section values of saturated FAMEs vary linearly with the logarithm of the number of C-H bonds in the molecule. - Highlights: • Infrared spectra of 11 fatty acid methyl esters (C 3 –C 11 ) have been measured. • A linear relationship for predicting 3.39 μm cross section values is proposed. • A molecule’s integrated area is linearly related to its number of C-H bonds. • Mono-unsaturation decreases cross section values

  5. Impact effects of gamma irradiation on the optical and FT infrared absorption spectra of some Nd3+-doped soda lime phosphate glasses

    Science.gov (United States)

    Marzouk, M. A.; Elkashef, I. M.; Elbatal, H. A.

    2018-04-01

    The main aim of the present work is to study by two collective optical and FTIR spectral measurements some prepared Nd2O3-doped soda lime phosphate glasses before and after gamma irradiation with dose (9 Mrad). The spectral data reveal two strong UV absorption peaks which are correlated with unavoidable trace iron impurities beside extended additional characteristic bands due to Nd3+ ions. Gamma irradiation on the undoped glass produces slight decrease of the intensity of the UV absorption and the generation of an induced visible band and these effects are controlled with two photochemical reduction of some Fe3+ ions to Fe2+ ions together with the formation of nonbridging oxygen hole center (NBOHC) or phosphorous oxygen hole center (POHC). The impact effect of gamma irradiation on the spectra of Nd2O3-doped glasses is limited due to suggested shielding behavior of neodymium ions. FT-infrared spectra show vibrational modes due to main Q2-Q3 phosphate groups and the response of gamma irradiation of the IR spectra is low and the limited variations are related to suggested changes in some bond angles and bond lengths which cause the observed decrease to the intensities of some IR bands.

  6. Missing mass spectra in pp inelastic scattering at total energies of 23 GeV and 31 GeV

    CERN Document Server

    Albrow, M G; Barber, D P; Bogaerts, A; Bosnjakovic, B; Brooks, J R; Clegg, A B; Erné, F C; Gee, C N P; Locke, D H; Loebinger, F K; Murphy, P G; Rudge, A; Sens, Johannes C; Van der Veen, F

    1974-01-01

    Results are reported of measurements of the momentum spectra of protons emitted at small angles in inelastic reactions at the CERN ISR. The data are for total energies s/sup 1///sub 2/ of 23 GeV and 31 GeV. The structure of the peak at low values of the missing mass M (of the system recoiling against the observed proton) is studied. The missing mass distributions have the form (M/sup 2/)-/sup B(t)/ where t is the four-momentum transfer squared. B(t) drops from 0.98+or-0.06 at t=-0.15 GeV/sup 2/ to 0.20+or-0.15 at t=-1.65 GeV/sup 2/. The results are compared with a simple triple-Regge formula. (12 refs).

  7. Application of Time-Dependent Density Functional and Natural Bond Orbital Theories to the UV-vis Absorption Spectra of Some Phenolic Compounds.

    Science.gov (United States)

    Marković, Svetlana; Tošović, Jelena

    2015-09-03

    The UV-vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, and flavonoids were systematically examined. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP, B3LYP-D2, B3P86, and M06-2X functionals was used to simulate the UV-vis spectra of the investigated compounds. It was shown that all methods exhibit very good (B3LYP slightly better) performance in reproducing the examined UV-vis spectra. However, the shapes of the Kohn-Sham molecular orbitals (MOs) involved in electronic transitions were misleading in constructing the MO correlation diagrams. To provide better understanding of redistribution of electron density upon excitation, the natural bond orbital (NBO) analysis was applied. Bearing in mind the spatial and energetic separations, as well as the character of the π bonding, lone pair, and π* antibonding natural localized molecular orbitals (NLMOs), the "NLMO clusters" were constructed. NLMO cluster should be understood as a part of a molecule characterized with distinguished electron density. It was shown that all absorption bands including all electronic transitions need to be inspected to fully understand the UV-vis spectrum of a certain compound, and, thus, to learn more about its UV-vis light absorption. Our investigation showed that the TDDFT and NBO theories are complementary, as the results from the two approaches can be combined to interpret the UV-vis spectra. Agreement between the predictions of the TDDFT approach and those based on the NLMO clusters is excellent in the case of major electronic transitions and long wavelengths. It should be emphasized that the approach for investigation of UV-vis light absorption based on the NLMO clusters is applied for the first time.

  8. Multiconfigurational and DFT analyses of the electromeric formulation and UV-vis absorption spectra of the superoxide adduct of ferrous superoxide reductase.

    Science.gov (United States)

    Attia, Amr A A; Cioloboc, Daniela; Lupan, Alexandru; Silaghi-Dumitrescu, Radu

    2016-12-01

    The putative initial adduct of ferrous superoxide reductase (SOR) with superoxide has been alternatively formulated as ferric-peroxo or ferrous-superoxo. The ~600-nm UV-vis absorption band proposed to be assigned to this adduct (either as sole intermediate in the SOR catalytic cycle, or as one of the two intermediates) has recently been interpreted as due to a ligand-to-metal charge transfer, involving thiolate and superoxide in a ferrous complex, contrary to an alternative assignment as a predominantly cysteine thiolate-to-ferric charge transfer in a ferric-peroxo electromer. In an attempt to clarify the electromeric formulation of this adduct, we report a computational study using a multiconfigurational complete active space self-consistent field (MC-CASSCF) wave function approach as well as modelling the UV-vis absorption spectra with time-dependent density functional theory (TD-DFT). The MC-CASSCF calculations disclose a weak interaction between iron and the dioxygenic ligand and a dominant configuration with an essentially ferrous-superoxo character. The computed UV-vis absorption spectra reveal a marked dependence on the choice of density functional - both in terms of location of bands and in terms of orbital contributors. For the main band in the visible region, besides the recently reported thiolate-to-superoxide charge transfer, a more salient, and less functional-dependent, feature is a thiolate-to-ferric iron charge transfer, consistent with a ferric-peroxo electromer. By contrast, the computed UV-vis spectra of a ferric-hydroperoxo SOR model match distinctly better (and with no qualitative dependence on the DFT methodology) the 600-nm band as due to a mainly thiolate-to-ferric character - supporting the assignment of the SOR "600-nm intermediate" as a S=5/2 ferric-hydroperoxo species. Copyright © 2016 Elsevier Inc. All rights reserved.

  9. Absorption spectra of CsNd(MoO4)2 and CsGd(MoO4)2-Nd3+ crystals in strong magnetic fields

    International Nuclear Information System (INIS)

    Gorban', I.S.; Kozeeva, L.P.; Slobodyanyuk, A.V.; Shevchenko, V.A.

    1987-01-01

    The comparison of the electronic structure of Nd 3+ in CsNd(MoO 4 ) 2 and CsGd(MoO 4 ) 2 - Nd 3+ crystals is made. It is established that in these crystals the activator centers, mainly, of the certain type with the symmetry of the local environment C 2 are formed. The absorption spectra of self-activated CsNd(MoO 4 ) 2 crystal differ from spectra of CsGd(MoO 4 ) 2 - Nd 3+ by the presence of the vibrating structure. The Stark splittings of energy levels of Nd 3+ in the investigated crystalline matrices are more sensitive to the environment effect than the Zeeman ones. The ground state of Nd 3+ ion in CsNd(MoO 4 ) 2 and CsGd(MoO 4 ) 2 molybdates is characterized by the similar values of g-factors

  10. Calculated Hanle transmission and absorption spectra of the 87Rb D1 line with residual magnetic field for arbitrarily polarized light

    International Nuclear Information System (INIS)

    Noh, Heung-Ryoul; Moon, Han Seb

    2010-01-01

    This paper reports a theoretical study on the transmission spectra of an arbitrarily polarized laser beam through a rubidium cell with or without a buffer gas in Hanle-type coherent population trapping (CPT). This study examined how laser polarization, transverse magnetic field, and collisions with buffer gas affects the spectrum. The transmission spectrum due to CPT and the absorption spectrum due to the level crossing absorption (LCA) were calculated according to the laser polarization. The results show that the LCA is strongly dependent on the transverse magnetic field and interaction time of the atoms with a laser light via collisions with the buffer gas. In addition, the spectral shape of the calculated Hanle spectrum is closely related to the direction between the (stray) transverse magnetic field and polarization of the laser.

  11. Use of Isobestic and Isoemission Points in Absorption and Luminescence Spectra for Study of the Transformation of Radiation Defects in Lithium Fluoride

    Science.gov (United States)

    Voitovich, A. P.; Kalinov, V. S.; Stupak, A. P.; Runets, L. P.

    2015-03-01

    Isobestic and isoemission points are recorded in the combined absorption and luminescence spectra of two types of radiation defects involved in complex processes consisting of several simultaneous parallel and sequential reactions. These points are observed if a constant sum of two terms, each formed by the product of the concentration of the corresponding defect and a characteristic integral coefficient associated with it, is conserved. The complicated processes involved in the transformation of radiation defects in lithium fluoride are studied using these points. It is found that the ratio of the changes in the concentrations of one of the components and the reaction product remains constant in the course of several simultaneous reactions.

  12. The Production of Polycyclic Aromatic Hydrocarbon Anions in Inert Gas Matrices Doped with Alkali Metals. Electronic Absorption Spectra of the Pentacene Anion (C22H14(-))

    Science.gov (United States)

    Halasinski, Thomas M.; Hudgins, Douglas M.; Salama, Farid; Allamandola, Louis J.; Mead, Susan (Technical Monitor)

    1999-01-01

    The absorption spectra of pentacene (C22H14) and its radical cation (C22H14(+)) and anion (C22H14(-)) isolated in inert-gas matrices of Ne, Ar, and Kr are reported from the ultraviolet to the near-infrared. The associated vibronic band systems and their spectroscopic assignments are discussed together with the physical and chemical conditions governing ion (and counterion) production in the solid matrix. In particular, the formation of isolated pentacene anions is found to be optimized in matrices doped with alkali metal (Na and K).

  13. First-principles calculation of optical absorption spectra in conjugated polymers: Role of electron-hole interaction

    International Nuclear Information System (INIS)

    Rohlfing, Michael; Tiago, M.L.; Louie, Steven G.

    2000-01-01

    Experimental and theoretical studies have shown that excitonic effects play an important role in the optical properties of conjugated polymers. The optical absorption spectrum of trans-polyacetylene, for example, can be understood as completely dominated by the formation of exciton bound states. We review a recently developed first-principles method for computing the excitonic effects and optical spectrum, with no adjustable parameters. This theory is used to study the absorption spectrum of two conjugated polymers: trans-polyacetylene and poly-phenylene-vinylene(PPV)

  14. First-principles calculation of optical absorption spectra in conjugated polymers: Role of electron-hole interaction

    Energy Technology Data Exchange (ETDEWEB)

    Rohlfing, Michael; Tiago, M.L.; Louie, Steven G.

    2000-03-20

    Experimental and theoretical studies have shown that excitonic effects play an important role in the optical properties of conjugated polymers. The optical absorption spectrum of trans-polyacetylene, for example, can be understood as completely dominated by the formation of exciton bound states. We review a recently developed first-principles method for computing the excitonic effects and optical spectrum, with no adjustable parameters. This theory is used to study the absorption spectrum of two conjugated polymers: trans-polyacetylene and poly-phenylene-vinylene(PPV).

  15. Molecular dynamics simulation and TDDFT study of the structures and UV-vis absorption spectra of MCT-β-CD and its inclusion complexes.

    Science.gov (United States)

    Lu, Huijuan; Wang, Yujiao; Xie, Xiaomei; Chen, Feifei; Li, Wei

    2015-01-01

    In this research, the inclusion ratios and inclusion constants of MCT-β-CD/PERM and MCT-β-CD/CYPERM inclusion complexes were measured by UV-vis and fluorescence spectroscopy. The inclusion ratios are both 1:1, and the inclusion constants are 60 and 342.5 for MCT-β-CD/PERM and MCT-β-CD/CYPERM, respectively. The stabilities of inclusion complexes were investigated by MD simulation. MD shows that VDW energy plays a vital role in the stability of inclusion complex, and the destruction of inclusion complex is due to the increasing temperature. The UV-vis absorption spectra of MCT-β-CD and its inclusion complexes were studied by time-dependent density functional theory (TDDFT) method employing BLYP-D3, B3LYP-D3 and M06-2X-D3 functionals. BLYP-D3 well reproduces the UV-vis absorption spectrum and reveals that the absorption bands of MCT-β-CD mainly arise from n→π(∗) and n→σ(∗) transition, and those of inclusion complexes mainly arise from intramolecular charge transfer (ICT). ICT results in the shift of main absorption bands of MCT-β-CD. Copyright © 2015 Elsevier B.V. All rights reserved.

  16. Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies

    Directory of Open Access Journals (Sweden)

    Reda M. El-Shishtawy

    2016-04-01

    Full Text Available The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1–SQD4 were investigated using density functional theory (DFT and time-dependent (TD-DFT density functional theory at the B3LYP/6-311++G** level. The calculated ground-state geometries reveal pronounced conjugation in these dyes. Long-range corrected time dependent density functionals Perdew, Burke and Ernzerhof (PBE, PBE1PBE (PBE0, and the exchange functional of Tao, Perdew, Staroverov, and Scuseria (TPSSh with 6-311++G** basis set were employed to examine optical absorption properties. In an extensive comparison between the optical data and DFT benchmark calculations, the BEP functional with 6-311++G** basis set was found to be the most appropriate in describing the electronic absorption spectra. The calculated energy values of lowest unoccupied molecular orbitals (LUMO were 3.41, 3.19, 3.38 and 3.23 eV for SQD1, SQD2, SQD3, and SQD4, respectively. These values lie above the LUMO energy (−4.26 eV of the conduction band of TiO2 nanoparticles indicating possible electron injection from the excited dyes to the conduction band of the TiO2 in dye-sensitized solar cells (DSSCs. Also, aromaticity computation for these dyes are in good agreement with the data obtained optically and geometrically with SQD4 as the highest aromatic structure. Based on the optimized molecular geometries, relative positions of the frontier orbitals, and the absorption maxima, we propose that these dyes are suitable components of photovoltaic DSSC devices.

  17. Measurement of characteristic to total spectrum ratio of tungsten X-ray spectra for the validation of the modified Tbc model

    International Nuclear Information System (INIS)

    Lopez G, A. H.; Costa, P. R.; Tomal, A.

    2014-08-01

    Primary X-ray spectra were measured in the range of 80 to 150 kV in order to validate a computer program based on a semiempirical model for X-ray spectra evaluation(tbc and mod). The ratio between the characteristic lines and total spectrum was considered for comparing the simulated results and experimental data. The raw spectra measured by the Cd Te detector were corrected by the detector efficiency, Compton effects and characteristic Cd and Te X-rays escape peaks, using a software specifically developed. The software Origin 8.5.1 was used to calculate the spectra and characteristic peaks areas. The obtained result shows that the experimental spectra have higher effective energy than the simulated spectra computed with tbc and mod software. The behavior of the ratio between the characteristic lines and total spectrum for simulated data presents discrepancy with the experimental result. Computed results are in good agreement with theoretical data published by Green, for spectra obtained with 3.04 mm of additional aluminum filtration. The difference of characteristic to total spectrum ratio between experimental and simulated data increases with the tube voltage. (Author)

  18. Measurement of characteristic to total spectrum ratio of tungsten X-ray spectra for the validation of the modified Tbc model

    Energy Technology Data Exchange (ETDEWEB)

    Lopez G, A. H.; Costa, P. R. [University of Sao Paulo, Institute of Physics, Laboratory of Radiation Dosimetry and Medical Physics, Matao Street, alley R, 187, 66318 Sao Paulo (Brazil); Tomal, A., E-mail: ahlopezg@usp.br [Universidade Federal de Goias, Physics Institute, Campus Samambaia, 131 Goiania, Goias (Brazil)

    2014-08-15

    Primary X-ray spectra were measured in the range of 80 to 150 kV in order to validate a computer program based on a semiempirical model for X-ray spectra evaluation(tbc and mod). The ratio between the characteristic lines and total spectrum was considered for comparing the simulated results and experimental data. The raw spectra measured by the Cd Te detector were corrected by the detector efficiency, Compton effects and characteristic Cd and Te X-rays escape peaks, using a software specifically developed. The software Origin 8.5.1 was used to calculate the spectra and characteristic peaks areas. The obtained result shows that the experimental spectra have higher effective energy than the simulated spectra computed with tbc and mod software. The behavior of the ratio between the characteristic lines and total spectrum for simulated data presents discrepancy with the experimental result. Computed results are in good agreement with theoretical data published by Green, for spectra obtained with 3.04 mm of additional aluminum filtration. The difference of characteristic to total spectrum ratio between experimental and simulated data increases with the tube voltage. (Author)

  19. Determination of total arsenic in fish by hydride-generation atomic absorption spectrometry: method validation, traceability and uncertainty evaluation

    Science.gov (United States)

    Nugraha, W. C.; Elishian, C.; Ketrin, R.

    2017-03-01

    Fish containing arsenic compound is one of the important indicators of arsenic contamination in water monitoring. The high level of arsenic in fish is due to absorption through food chain and accumulated in their habitat. Hydride generation (HG) coupled with atomic absorption spectrometric (AAS) detection is one of the most popular techniques employed for arsenic determination in a variety of matrices including fish. This study aimed to develop a method for the determination of total arsenic in fish by HG-AAS. The method for sample preparation from American of Analytical Chemistry (AOAC) Method 999.10-2005 was adopted for acid digestion using microwave digestion system and AOAC Method 986.15 - 2005 for dry ashing. The method was developed and validated using Certified Reference Material DORM 3 Fish Protein for trace metals for ensuring the accuracy and the traceability of the results. The sources of uncertainty of the method were also evaluated. By using the method, it was found that the total arsenic concentration in the fish was 45.6 ± 1.22 mg.Kg-1 with a coverage factor of equal to 2 at 95% of confidence level. Evaluation of uncertainty was highly influenced by the calibration curve. This result was also traceable to International Standard System through analysis of Certified Reference Material DORM 3 with 97.5% of recovery. In summary, it showed that method of preparation and HG-AAS technique for total arsenic determination in fish were valid and reliable.

  20. Comparative studies of method for determining total mercury in fish. Dithizone and flameless atomic absorption spectrophotometry techniques

    International Nuclear Information System (INIS)

    Protasowicki, M.; Ociepa, A.; Chodyniecki, A.

    1977-01-01

    Two methods for determining total mercury in fish were compared: the dithizone and flameless atomic absorption spectrophotometry techniques. The studies involved determination of recovery when 1μg of mercury as solutions of HgCl 2 or CH 3 HgC were added to each sample of herring flesh. Mean recoveries in the dithizone method were found to be 91.4+-7.47% and 90.25+-4.73% for the two solutions respectively, while the recoveries obtained with the flameless atomic absorption spectrophotometry were 95.00+-9.13% and 98.70+-7.14%, respectively. Both techniques were used to determine the mercury content in the same herring flesh sample. The first technique showed the content of 0.050+-0.018μg Hg g -1 while the result obtained with the other one was 0.062+-0.013μg Hg g -1 . The statistical treatment of the results obtained showed no difference between the two techniques, the significance level being α=0.05. Therefore, the results obtained with the dithizone method are comparable with those obtained with the flameless atomic absorption spectrophotometry for mercury contents of the magnitude order of 0.050 ug.g -1 . (author)

  1. CONFIRMATION OF ENHANCED DWARF-SENSITIVE ABSORPTION FEATURES IN THE SPECTRA OF MASSIVE ELLIPTICAL GALAXIES: FURTHER EVIDENCE FOR A NON-UNIVERSAL INITIAL MASS FUNCTION

    International Nuclear Information System (INIS)

    Van Dokkum, Pieter G.; Conroy, Charlie

    2011-01-01

    We recently found that massive cluster elliptical galaxies have strong Na I λ8183, 8195 and FeH λ9916 Wing-Ford band absorption, indicating the presence of a very large population of stars with masses ∼ sun . Here we test this result by comparing the elliptical galaxy spectra to those of luminous globular clusters associated with M31. These globular clusters have similar metallicities, abundance ratios, and ages as massive elliptical galaxies but their low dynamical mass-to-light ratios rule out steep stellar initial mass functions (IMFs). From high-quality Keck spectra we find that the dwarf-sensitive absorption lines in globular clusters are significantly weaker than in elliptical galaxies and consistent with normal IMFs. The differences in the Na I and Wing-Ford indices are 0.027 ± 0.007 mag and 0.017 ± 0.006 mag, respectively. We directly compare the two classes of objects by subtracting the averaged globular cluster spectrum from the averaged elliptical galaxy spectrum. The difference spectrum is well fit by the difference between a stellar population synthesis model with a bottom-heavy IMF and one with a bottom-light IMF. We speculate that the slope of the IMF may vary with velocity dispersion, although it is not yet clear what physical mechanism would be responsible for such a relation.

  2. Gamow-Teller strength distribution in the beta-decay of 100Ag from total-absorption gamma spectrometry

    International Nuclear Information System (INIS)

    Batist, L.; Bykov, A.; Moroz, F.; Wittmann, V.; Alkhazov, G.D.; Keller, H.; Kirchner, R.; Klepper, O.; Roeckl, E.; Huyse, M.; Duppen, P. van; Reusen, G.; Plochocki, A.; Pfuetzner, M.; Rykaczewski, K.; Szerypo, J.; Zylicz, J.; Brown, B.A.

    1994-10-01

    The EC/β + -decay of the odd-odd nucleus 100 Ag was studied by means of total absorption γ-ray spectrometry. Most of the Gamow-Teller strength was found to be concentrated at an excitation energy of 5.6 MeV in 100 Pd, the FWHM of this resonance being 1.5 MeV. The measured strength distribution which is interpreted within the BCS approximation as being due to the dominant population of four-quasiparticle excitations, resembles the distribution predicted by an advanced shell-model calculation for the 98 Ag→ 98 Cd decay. (orig.)

  3. Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.

    Science.gov (United States)

    Fransson, Thomas; Coriani, Sonia; Christiansen, Ove; Norman, Patrick

    2013-03-28

    Near carbon K-edge X-ray absorption fine structure spectra of a series of fluorine-substituted ethenes and acetone have been studied using coupled cluster and density functional theory (DFT) polarization propagator methods, as well as the static-exchange (STEX) approach. With the complex polarization propagator (CPP) implemented in coupled cluster theory, relaxation effects following the excitation of core electrons are accounted for in terms of electron correlation, enabling a systematic convergence of these effects with respect to electron excitations in the cluster operator. Coupled cluster results have been used as benchmarks for the assessment of propagator methods in DFT as well as the state-specific static-exchange approach. Calculations on ethene and 1,1-difluoroethene illustrate the possibility of using nonrelativistic coupled cluster singles and doubles (CCSD) with additional effects of electron correlation and relativity added as scalar shifts in energetics. It has been demonstrated that CPP spectra obtained with coupled cluster singles and approximate doubles (CC2), CCSD, and DFT (with a Coulomb attenuated exchange-correlation functional) yield excellent predictions of chemical shifts for vinylfluoride, 1,1-difluoroethene, trifluoroethene, as well as good spectral features for acetone in the case of CCSD and DFT. Following this, CPP-DFT is considered to be a viable option for the calculation of X-ray absorption spectra of larger π-conjugated systems, and CC2 is deemed applicable for chemical shifts but not for studies of fine structure features. The CCSD method as well as the more approximate CC2 method are shown to yield spectral features relating to π∗-resonances in good agreement with experiment, not only for the aforementioned molecules but also for ethene, cis-1,2-difluoroethene, and tetrafluoroethene. The STEX approach is shown to underestimate π∗-peak separations due to spectral compressions, a characteristic which is inherent to this

  4. Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra.

    Science.gov (United States)

    Shimada, Toru; Hasegawa, Takeshi

    2017-10-05

    The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pK a '. The determination of pK a ' is performed for various ionic strengths, which reveals the thermodynamic acid constant (pK a =7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of -1 and the blue form that of -2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra

    Science.gov (United States)

    Shimada, Toru; Hasegawa, Takeshi

    2017-10-01

    The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pKa‧. The determination of pKa‧ is performed for various ionic strengths, which reveals the thermodynamic acid constant (pKa = 7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of - 1 and the blue form that of - 2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed.

  6. Absorption spectra of localized surface plasmon resonance observed in an inline/picoliter spectrometer cell fabricated by a near ultraviolet femtosecond laser

    Science.gov (United States)

    Shiraishi, Masahiko; Nishiyama, Michiko; Watanabe, Kazuhiro; Kubodera, Shoichi

    2018-03-01

    Absorption spectra based on localized surface plasmon resonance (LSPR) were obtained with an inline/picoliter spectrometer cell. The spectrometer cell was fabricated into an optical glass fiber by focusing a near UV (NUV) femtosecond laser pulses at a wavelength of 400 nm with an energy of 30 μJ. The laser beam was focused from two directions opposite to each other to fabricate a through-hole spectrometer cell. A diameter of the cell was approximately 3 μm, and the length was approximately 62.5 μm, which was nearly equal to the core diameter of the optical fiber. Liquid solution of gold nanoparticles (GNPs) with a diameter of 5-10 nm was injected into the spectrometer cell with its volume of 0.4 pL. The absorption peak centered at 518 nm was observed. An increase of absorption associated with the increase of the number of nanoparticles was in agreement with the numerical calculation based on the Lambert-Beer law.

  7. A differential absorption technique to estimate atmospheric total water vapor amounts

    Science.gov (United States)

    Frouin, Robert; Middleton, Elizabeth

    1990-01-01

    Vertically integrated water-vapor amounts can be remotely determined by measuring the solar radiance reflected by the earth's surface with satellites or aircraft-based instruments. The technique is based on the method by Fowle (1912, 1913) and utilizes the 0.940-micron water-vapor band to retrieve total-water-vapor data that is independent of surface reflectance properties and other atmospheric constituents. A channel combination is proposed to provide more accurate results, the SE-590 spectrometer is used to verify the data, and the effects of atmospheric photon backscattering is examined. The spectrometer and radiosonde data confirm the accuracy of using a narrow and a wide channel centered on the same wavelength to determine water vapor amounts. The technique is suitable for cloudless conditions and can contribute to atmospheric corrections of land-surface parameters.

  8. Determination of total selenium in nutritional supplements and selenised yeast by Zeeman-effect graphite furnace atomic absorption spectrometry

    DEFF Research Database (Denmark)

    Larsen, Erik Huusfeldt; Ekelund, J.

    1989-01-01

    A method for the determination of total selenium in nutritional supplements and selenised yeast is described. The samples were ashed in nitric acid. Hydrochloric acid was used to prevent precipitation of, in particular, iron salts. After appropriate dilutions, the selenium was determined by Zeeman......-effect background corrected graphite furnace atomic absorption spectrometry. A furnace ashing step at 1100 °C was necessary in order to obtain a total recovery of selenium when present in the organic form. Palladium nitrate-magnesium nitrate was used as a matrix modifier. Independent methods were used to determine...... the content of selenium in a selenised yeast check sample. Accuracy was assured using this sample and by recovery experiments. Between-day random error showed a coefficient of variation of 4.2%. Results from the analysis of eight different commercial supplements were in good agreement with declared contents....

  9. Comparative analysis of the vibrational structure of the absorption spectra of acrolein in the excited ( S 1) electronic state

    Science.gov (United States)

    Koroleva, L. A.; Tyulin, V. I.; Matveev, V. K.; Pentin, Yu. A.

    2012-04-01

    The assignments of absorption bands of the vibrational structure of the UV spectrum are compared with the assignments of bands obtained by the CRDS method in a supersonic jet from the time of laser radiation damping for the trans isomer of acrolein in the excited ( S 1) electronic state. The ν00 trans = 25861 cm-1 values and fundamental frequencies, including torsional vibration frequency, obtained by the two methods were found to coincide in the excited electronic state ( S 1) for this isomer. The assignments of several absorption bands of the vibrational structure of the spectrum obtained by the CRDS method were changed. Changes in the assignment of (0-v') transition bands of the torsional vibration of the trans isomer in the Deslandres table from the ν00 trans trans origin allowed the table to be extended to high quantum numbers v'. The torsional vibration frequencies up to v' = 5 were found to be close to the frequencies found by analyzing the vibrational structure of the UV spectrum and calculated quantum-mechanically. The coincidence of the barrier to internal rotation (the cis-trans transition) in the one-dimensional model with that calculated quantum-mechanically using the two-dimensional model corresponds to a planar structure of the acrolein molecule in the excited ( S 1) electronic state.

  10. Phase-dependent absorption features in X-ray spectra of X-ray Dim Isolated Neutron Stars

    Science.gov (United States)

    Borghese, A.; Rea, N.; Coti Zelati, F.; Turolla, R.; Tiengo, A.; Zane, S.

    2017-12-01

    A detailed phase-resolved spectroscopy of archival XMM-Newton observations of X-ray Dim Isolated Neutron Stars (XDINSs) led to the discovery of narrow and strongly phase-dependent absorption features in two of these sources. The first was discovered in the X-ray spectrum of RX J0720.4-3125, followed by a new possible candidate in RX J1308.6+2127. Both spectral lines have similar properties: they are detected for only ˜ 20% of the rotational cycle and appear to be stable over the timespan covered by the observations. We performed Monte Carlo simulations to test the significance of these phase-variable features and in both cases the outcome has confirmed the detection with a confidence level > 4.6σ. Because of the narrow width and the strong dependence on the pulsar rotational phase, the most likely interpretation for these spectral features is in terms of resonant proton cyclotron absorption scattering in a confined high-B structure close to the stellar surface. Within the framework of this interpretation, our results provide evidence for deviations from a pure dipole magnetic field on small scales for highly magnetized neutron stars and support the proposed scenario of XDINSs being aged magnetars, with a strong non-dipolar crustal B-field component.

  11. Spectroscopic studies of the size effects in the absorption spectra of (NH2(C2H5)2)2CuCl4 nanocrystals incorporated into the PMMA photopolymer matrix

    International Nuclear Information System (INIS)

    Kapustianyk, V.; Partyka, M.; Rudyk, V.; Piasecki, M.; Brik, M.G.; Tkaczyk, S.; Ozga, K.; Plucinski, K.; Romanyshyn, S.; Kityk, I.V.

    2010-01-01

    The absorption spectra of (NH 2 (C 2 H 5 ) 2 ) 2 CuCl 4 (DEACC) single crystals and nanocrystals (NC) incorporated into the polymethyl methacrylate (PMMA) polymer matrices were investigated both experimentally and theoretically. It was established that the crystal field spectra of Cu 2+ ion detect clearly the quantum size effects. The observed spectra were analyzed using first principle crystal field quantum chemical calculations. It was shown that incorporation of NCs into the polymer matrix allows to identify the charge-transfer (CT) bands in the spectra of DEACC crystals.

  12. Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method.

    Science.gov (United States)

    Guo, Meiyuan; Sørensen, Lasse Kragh; Delcey, Mickaël G; Pinjari, Rahul V; Lundberg, Marcus

    2016-01-28

    The intensities and relative energies of metal K pre-edge features are sensitive to both geometric and electronic structures. With the possibility to collect high-resolution spectral data it is important to find theoretical methods that include all important spectral effects: ligand-field splitting, multiplet structures, 3d-4p orbital hybridization, and charge-transfer excitations. Here the restricted active space (RAS) method is used for the first time to calculate metal K pre-edge spectra of open-shell systems, and its performance is tested against on six iron complexes: [FeCl6](n-), [FeCl4](n-), and [Fe(CN)6](n-) in ferrous and ferric oxidation states. The method gives good descriptions of the spectral shapes for all six systems. The mean absolute deviation for the relative energies of different peaks is only 0.1 eV. For the two systems that lack centrosymmetry [FeCl4](2-/1-), the ratios between dipole and quadrupole intensity contributions are reproduced with an error of 10%, which leads to good descriptions of the integrated pre-edge intensities. To gain further chemical insight, the origins of the pre-edge features have been analyzed with a chemically intuitive molecular orbital picture that serves as a bridge between the spectra and the electronic structures. The pre-edges contain information about both ligand-field strengths and orbital covalencies, which can be understood by analyzing the RAS wavefunction. The RAS method can thus be used to predict and rationalize the effects of changes in both the oxidation state and ligand environment in a number of hard X-ray studies of small and medium-sized molecular systems.

  13. Determination of total sulfur in agricultural samples by high-resolution continuum source flame molecular absorption spectrometry.

    Science.gov (United States)

    Virgilio, Alex; Raposo, Jorge L; Cardoso, Arnaldo A; Nóbrega, Joaquim A; Gomes Neto, José A

    2011-03-23

    The usefulness of molecular absorption was investigated for the determination of total sulfur (S) in agricultural samples by high-resolution continuum source flame molecular absorption spectrometry. The lines for CS at 257.595, 257.958, and 258.056 nm and for SH at 323.658, 324.064, and 327.990 nm were evaluated. Figures of merit, such as linear dynamic range, sensitivity, linear correlation, characteristic concentration, limit of detection, and precision, were established. For selected CS lines, wavelength-integrated absorbance equivalent to 3 pixels, analytical curves in the 100-2500 mg L(-1) (257.595 nm), 250-2000 mg L(-1) (257.958 nm), and 250-5000 mg L(-1) (258.056 nm) ranges with a linear correlation coefficient better than 0.9980 were obtained. Results were in agreement at a 95% confidence level (paired t test) with those obtained by gravimetry. Recoveries of S in fungicide and fertilizer samples were within the 84-109% range, and the relative standard deviation (n=12) was typically <5%.

  14. Changes in the absorption of bile acids after total colectomy in patients with an ileostomy or pouch-anal anastomosis

    International Nuclear Information System (INIS)

    Nasmyth, D.G.; Johnston, D.; Williams, N.S.; King, R.F.; Burkinshaw, L.; Brooks, K.

    1989-01-01

    Bile acid absorption was investigated using 75 Se Taurohomocholate (SeHCAT) in controls and patients who had undergone total colectomy with either conventional ileostomy or pouch-anal anastomosis for ulcerative colitis or adenomatous polyposis. Whole-body retention of SeHCAT after 168 hours was greater in the controls than the patients who had undergone colectomy (P less than .05). Retention of SeHCAT did not differ significantly between patients with an ileostomy and patients with pouch-anal anastomosis, but patients with an ileostomy and ileal resection of more than 20 cm retained less SeHCAT than patients with a pouch-anal anastomosis (P less than .01). Analysis of fecal bile acids from ileostomies and pouches showed that bacterial metabolism of primary conjugated bile acids was greater in patients with a pouch. It was concluded that bile acid absorption was not significantly impaired by construction of a pouch compared with conventional ileostomy, but bacterial metabolism of bile acids was greater in the pouches

  15. Changes in the absorption of bile acids after total colectomy in patients with an ileostomy or pouch-anal anastomosis

    Energy Technology Data Exchange (ETDEWEB)

    Nasmyth, D.G.; Johnston, D.; Williams, N.S.; King, R.F.; Burkinshaw, L.; Brooks, K.

    1989-03-01

    Bile acid absorption was investigated using /sup 75/Se Taurohomocholate (SeHCAT) in controls and patients who had undergone total colectomy with either conventional ileostomy or pouch-anal anastomosis for ulcerative colitis or adenomatous polyposis. Whole-body retention of SeHCAT after 168 hours was greater in the controls than the patients who had undergone colectomy (P less than .05). Retention of SeHCAT did not differ significantly between patients with an ileostomy and patients with pouch-anal anastomosis, but patients with an ileostomy and ileal resection of more than 20 cm retained less SeHCAT than patients with a pouch-anal anastomosis (P less than .01). Analysis of fecal bile acids from ileostomies and pouches showed that bacterial metabolism of primary conjugated bile acids was greater in patients with a pouch. It was concluded that bile acid absorption was not significantly impaired by construction of a pouch compared with conventional ileostomy, but bacterial metabolism of bile acids was greater in the pouches.

  16. [The effect of electromagnetic waves of very high frequency of molecular spectra of radiation and absorption of nitric oxide on the functional activity of platelets].

    Science.gov (United States)

    Kirichuk, V F; Maĭborodin, A V; Volin, M V; Krenitskiĭ, A P; Tupikin, V D

    2001-01-01

    A study was made of the effect of electromagnetic EMI MMD-fluctuation on the frequencies of molecular spectra of radiation, and nitric oxide absorption under in vitro conditions on the functional activity of platelets in patients with unstable angina pectoris, with the help of a specially created generator. At amplitude-modulated and continuous modes of EMI MMD-irradiation of platelet-rich plasma for 5, 15 and 30 min the platelet functional activity decreases, which was shown up in reduction of their activation and fall of aggregative ability. The degree, to which platelet functional activity was inhibited, depended on the mode of irradiation and on duration of EMI MMD effect. The most obvious changes in platelet activation and in their readiness to aggregative response were observed at a continuous mode of irradiation within a 15 min interval.

  17. Pyrimidine and halogenated pyrimidines near edge x-ray absorption fine structure spectra at C and N K-edges: experiment and theory

    International Nuclear Information System (INIS)

    Bolognesi, P.; O'Keeffe, P.; Ovcharenko, Y.; Coreno, M.; Avaldi, L.; Feyer, V.; Plekan, O.; Prince, K. C.; Zhang, W.; Carravetta, V.

    2010-01-01

    The inner shell excitation of pyrimidine and some halogenated pyrimidines near the C and N K-edges has been investigated experimentally by near edge x-ray absorption fine structure spectroscopy and theoretically by density functional theory calculations. The selected targets, 5-Br-pyrimidine, 2-Br-pyrimidine, 2-Cl-pyrimidine, and 5-Br-2-Cl-pyrimidine, allow the effects of the functionalization of the pyrimidine ring to be studied either as a function of different halogen atoms bound to the same molecular site or as a function of the same halogen atom bound to different molecular sites. The results show that the individual characteristics of the different spectra of the substituted pyrimidines can be rationalized in terms of variations in electronic and geometrical structures of the molecule depending on the localization and the electronegativity of the substituent.

  18. Determination of total inorganic arsenic in potable water through spectroscopy of atomic absorption with generation of hydride

    International Nuclear Information System (INIS)

    Rodriguez Roman, Susan; Barquero, M.

    2000-01-01

    Arsenic is an element that has been studied in the analysis of environmental samples for its toxicity showed in very low concentrations. The objective of this work is the validation of a method for the determination of total inorganic arsenic in drinking water. Through the spectrophotometric technique of atomic absorption an automatic system of flow injection for the generation of hydrides is used. The prereduction of Arsenic was made with potasium iodide 1,5% m/v and ascorbic acid 0.25% m/v dissolved in hydrochloric acid 3,7% m/v. The recuperation percentage of the method was 97 ± 3% in a dynamic range to 30 μg/L. The detection limit was 0,7 μg/L established over 0,5 mL of sample. The samples analyzed were found under the set limits of normative in Costa Rica of 10 μg/L. (author) [es

  19. Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. II. Hybrid cumulant expansion.

    Science.gov (United States)

    Ma, Jian; Moix, Jeremy; Cao, Jianshu

    2015-03-07

    We develop a hybrid cumulant expansion method to account for the system-bath entanglement in the emission spectrum in the multi-chromophoric Förster transfer rate. In traditional perturbative treatments, the emission spectrum is usually expanded with respect to the system-bath coupling term in both real and imaginary time. This perturbative treatment gives a reliable absorption spectrum, where the bath is Gaussian and only the real-time expansion is involved. For the emission spectrum, the initial state is an entangled state of the system plus bath. Traditional perturbative methods are problematic when the excitations are delocalized and the energy gap is larger than the thermal energy, since the second-order expansion cannot predict the displacement of the bath. In the present method, the real-time dynamics is carried out by using the 2nd-order cumulant expansion method, while the displacement of the bath is treated more accurately by utilizing the exact reduced density matrix of the system. In a sense, the hybrid cumulant expansion is based on a generalized version of linear response theory with entangled initial states.

  20. THE VERY YOUNG TYPE Ia SUPERNOVA 2013dy: DISCOVERY, AND STRONG CARBON ABSORPTION IN EARLY-TIME SPECTRA

    International Nuclear Information System (INIS)

    Zheng, WeiKang; Filippenko, Alexei V.; Nugent, Peter E.; Graham, Melissa; Kelly, Patrick L.; Fox, Ori D.; Shivvers, Isaac; Clubb, Kelsey I.; Li, Weidong; Silverman, Jeffrey M.; Howie Marion, G.; Kasen, Daniel; Wang, Xiaofeng; Valenti, Stefano; Howell, D. Andrew; Ciabattari, Fabrizio; Cenko, S. Bradley; Balam, Dave; Hsiao, Eric; Sand, David

    2013-01-01

    The Type Ia supernova (SN Ia) 2013dy in NGC 7250 (d ≈ 13.7 Mpc) was discovered by the Lick Observatory Supernova Search. Combined with a prediscovery detection by the Italian Supernova Search Project, we are able to constrain the first-light time of SN 2013dy to be only 0.10 ± 0.05 days (2.4 ± 1.2 hr) before the first detection. This makes SN 2013dy the earliest known detection of an SN Ia. We infer an upper limit on the radius of the progenitor star of R 0 ≲ 0.25 R ☉ , consistent with that of a white dwarf. The light curve exhibits a broken power law with exponents of 0.88 and then 1.80. A spectrum taken 1.63 days after first light reveals a C II absorption line comparable in strength to Si II. This is the strongest C II feature ever detected in a normal SN Ia, suggesting that the progenitor star had significant unburned material. The C II line in SN 2013dy weakens rapidly and is undetected in a spectrum 7 days later, indicating that C II is detectable for only a very short time in some SNe Ia. SN 2013dy reached a B-band maximum of M B = –18.72 ± 0.03 mag ∼17.7 days after first light

  1. THE VERY YOUNG TYPE Ia SUPERNOVA 2013dy: DISCOVERY, AND STRONG CARBON ABSORPTION IN EARLY-TIME SPECTRA

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, WeiKang; Filippenko, Alexei V.; Nugent, Peter E.; Graham, Melissa; Kelly, Patrick L.; Fox, Ori D.; Shivvers, Isaac; Clubb, Kelsey I.; Li, Weidong [Department of Astronomy, University of California, Berkeley, CA 94720-3411 (United States); Silverman, Jeffrey M.; Howie Marion, G. [Department of Astronomy, University of Texas, Austin, TX 78712 (United States); Kasen, Daniel [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Wang, Xiaofeng [Department of Physics, Tsinghua University, Beijing 100084 (China); Valenti, Stefano; Howell, D. Andrew [Las Cumbres Observatory Global Telescope Network, 6740 Cortona Drive, Suite 102, Santa Barbara, CA 93117 (United States); Ciabattari, Fabrizio [Monte Agliale Observatory, Borgo a Mozzano, Lucca, I-55023 Italy (Italy); Cenko, S. Bradley [Astrophysics Science Division, NASA Goddard Space Flight Center, Mail Code 661, Greenbelt, MD 20771 (United States); Balam, Dave [Dominion Astrophysical Observatory, Herzberg Institute of Astrophysics, National Research Council of Canada, 5071 West Saanich Road, Victoria, BC V9E 2E7 (Canada); Hsiao, Eric [Carnegie Observatories, Las Campanas Observatory, Colina El Pino, Casilla 601 (Chile); Sand, David, E-mail: zwk@astro.berkeley.edu [Physics Department, Texas Tech University, Lubbock, TX 79409 (United States); and others

    2013-11-20

    The Type Ia supernova (SN Ia) 2013dy in NGC 7250 (d ≈ 13.7 Mpc) was discovered by the Lick Observatory Supernova Search. Combined with a prediscovery detection by the Italian Supernova Search Project, we are able to constrain the first-light time of SN 2013dy to be only 0.10 ± 0.05 days (2.4 ± 1.2 hr) before the first detection. This makes SN 2013dy the earliest known detection of an SN Ia. We infer an upper limit on the radius of the progenitor star of R {sub 0} ≲ 0.25 R {sub ☉}, consistent with that of a white dwarf. The light curve exhibits a broken power law with exponents of 0.88 and then 1.80. A spectrum taken 1.63 days after first light reveals a C II absorption line comparable in strength to Si II. This is the strongest C II feature ever detected in a normal SN Ia, suggesting that the progenitor star had significant unburned material. The C II line in SN 2013dy weakens rapidly and is undetected in a spectrum 7 days later, indicating that C II is detectable for only a very short time in some SNe Ia. SN 2013dy reached a B-band maximum of M{sub B} = –18.72 ± 0.03 mag ∼17.7 days after first light.

  2. Estimation of ground and excited state dipole moment of laser dyes C504T and C521T using solvatochromic shifts of absorption and fluorescence spectra.

    Science.gov (United States)

    Basavaraja, Jana; Suresh Kumar, H M; Inamdar, S R; Wari, M N

    2016-02-05

    The absorption and fluorescence spectra of laser dyes: coumarin 504T (C504T) and coumarin 521T (C521T) have been recorded at room temperature in a series of non-polar and polar solvents. The spectra of these dyes showed bathochromic shift with increasing in solvent polarity indicating the involvement of π→π⁎ transition. Kamlet-Taft and Catalan solvent parameters were used to analyze the effect of solvents on C504T and C521T molecules. The study reveals that both general solute-solvent interactions and specific interactions are operative in these two systems. The ground state dipole moment was estimated using Guggenheim's method and also by quantum mechanical calculations. The solvatochromic data were used to determine the excited state dipole moment (μ(e)). It is observed that dipole moment value of excited state (μ(e)) is higher than that of the ground state in both the laser dyes indicating that these dyes are more polar in nature in the excited state than in the ground state. Copyright © 2015. Published by Elsevier B.V.

  3. Diffuse Reflectance Spectroscopy of Hidden Objects, Part I: Interpretation of the Reflection-Absorption-Scattering Fractions in Near-Infrared (NIR) Spectra of Polyethylene Films.

    Science.gov (United States)

    Pomerantsev, Alexey L; Rodionova, Oxana Ye; Skvortsov, Alexej N

    2017-08-01

    Investigation of a sample covered by an interfering layer is required in many fields, e.g., for process control, biochemical analysis, and many other applications. This study is based on the analysis of spectra collected by near-infrared (NIR) diffuse reflectance spectroscopy. Each spectrum is a composition of a useful, target spectrum and a spectrum of an interfering layer. To recover the target spectrum, we suggest using a new phenomenological approach, which employs the multivariate curve resolution (MCR) method. In general terms, the problem is very complex. We start with a specific problem of analyzing a system, which consists of several layers of polyethylene (PE) film and underlayer samples with known spectral properties. To separate information originating from PE layers and the target, we modify the system versus both the number of the PE layers as well as the reflectance properties of the target sample. We consider that the interfering spectrum of the layer can be modeled using three components, which can be tentatively called transmission, absorption, and scattering contributions. The novelty of our approach is that we do not remove the reflectance and scattering effects from the spectra, but study them in detail aiming to use this information to recover the target spectrum.

  4. Lowest excited states and optical absorption spectra of donor–acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals

    KAUST Repository

    Pandey, Laxman; Doiron, Curtis; Sears, John S.; Bré das, Jean-Luc

    2012-01-01

    Polymers with low optical gaps are of importance to the organic photovoltaics community due to their potential for harnessing a large portion of the solar energy spectrum. The combination along their backbones of electron-rich and electron-deficient fragments contributes to the presence of low-lying excited states that are expected to display significant charge-transfer character. While conventional hybrid functionals are known to provide unsatisfactory results for charge-transfer excitations at the time-dependent DFT level, long-range corrected (LRC) functionals have been reported to give improved descriptions in a number of systems. Here, we use such LRC functionals, considering both tuned and default range-separation parameters, to characterize the absorption spectra of low-optical-gap systems of interest. Our results indicate that tuned LRC functionals lead to simulated optical-absorption properties in good agreement with experimental data. Importantly, the lowest-lying excited states (excitons) are shown to present a much more localized nature than initially anticipated. © 2012 the Owner Societies.

  5. THE END OF HELIUM REIONIZATION AT z ≅ 2.7 INFERRED FROM COSMIC VARIANCE IN HST/COS He II Lyα ABSORPTION SPECTRA

    International Nuclear Information System (INIS)

    Worseck, Gabor; Xavier Prochaska, J.; McQuinn, Matthew; Dall'Aglio, Aldo; Wisotzki, Lutz; Fechner, Cora; Richter, Philipp; Hennawi, Joseph F.; Reimers, Dieter

    2011-01-01

    We report on the detection of strongly varying intergalactic He II absorption in HST/COS spectra of two z em ≅ 3 quasars. From our homogeneous analysis of the He II absorption in these and three archival sightlines, we find a marked increase in the mean He II effective optical depth from eff,He i i >≅1 at z ≅ 2.3 to eff,He i i >∼>5 at z ≅ 3.2, but with a large scatter of 2∼ eff,He i i ∼ 2.7, probably indicating He II reionization was incomplete at z reion ∼> 2.7. Likewise, recent three-dimensional numerical simulations of He II reionization qualitatively agree with the observed trend only if He II reionization completes at z reion ≅ 2.7 or even below, as suggested by a large τ eff,He i i ∼>3 in two of our five sightlines at z < 2.8. By doubling the sample size at 2.7 ∼< z ∼< 3, our newly discovered He II sightlines for the first time probe the diversity of the second epoch of reionization when helium became fully ionized.

  6. Induced absorption spectra of the infrared fundamental band of molecular deuterium at 77 K: S1( J)+S0( J) transitions

    International Nuclear Information System (INIS)

    Gillard, P.G.; Prasad, R.D.G.; Reddy, S.P.

    1984-01-01

    The collision-induced spectra of the fundamental band of normal D 2 in the high frequency region 3200--3700 cm -1 were recorded for gas densities in the range 80--140 amagat at 77 K with a 2 m absorption cell. The contribution to the intensity of the band in this region comes from the high frequency wings of quadrupolar transitions S 1 ( J) and Q 1 ( J)+S 0 ( J) with J = 0 and 1, and from the group of transitions S 1 (2) and Q 1 ( J)+S 0 (2) with J = 0, 1, and 2 as well as from the relatively weaker double rotational transitions of the type S 1 ( J)+S 0 ( J); the latter transitions arise from the intermolecular interaction between the anisotropic component of the polarizability of one of the colliding pairs of molecules and the quadrupole field of the other. The experimental profiles were analyzed by assuming appropriate line shape functions and using the theoretical matrix elements of the quadrupole moment, isotropic polarizability, and anisotropy of polarizability of the D 2 molecule. From this analysis the characteristic half-width parameters delta/sub q/2 and delta/sub q/4 of the quadrupolar transitions and the binary and ternary absorption coefficients of the S 1 ( J)+S 0 ( J) transitions have been obtained. The experimental value of the binary absorption coefficient of S 1 (0)+S 0 (0) is (2.2 +- 0.1) x 10 -9 cm -1 amagat -2 and the corresponding theoretical value is 1.53 x 10 -9 cm -1 amagat -2

  7. Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems.

    Science.gov (United States)

    Maganas, Dimitrios; DeBeer, Serena; Neese, Frank

    2018-02-08

    In this work, the efficiency of first-principles calculations of X-ray absorption spectra of large chemical systems is drastically improved. The approach is based on the previously developed restricted open-shell configuration interaction singles (ROCIS) method and its parametrized version, based on a density functional theory (DFT) ground-state determinant ROCIS/DFT. The combination of the ROCIS or DFT/ROCIS methods with the well-known machinery of the pair natural orbitals (PNOs) leads to the new PNO-ROCIS and PNO-ROCIS/DFT variants. The PNO-ROCIS method can deliver calculated metal K-, L-, and M-edge XAS spectra orders of magnitude faster than ROCIS while maintaining an accuracy with calculated spectral parameters better than 1% relative to the original ROCIS method (referred to as canonical ROCIS). The method is of a black box character, as it does not require any user adjustments, while it scales quadratically with the system size. It is shown that for large systems, the size of the virtual molecular orbital (MO) space is reduced by more than 90% with respect to the canonical ROCIS method. This allows one to compute the X-ray absorption spectra of a variety of large "real-life" chemical systems featuring hundreds of atoms using a first-principles wave-function-based approach. Examples chosen from the fields of bioinorganic and solid-state chemistry include the Co K-edge XAS spectrum of aquacobalamin [H 2 OCbl] + , the Fe L-edge XAS spectrum of deoxymyoglobin (DMb), the Ti L-edge XAS spectrum of rutile TiO 2 , and the Fe M-edge spectrum of α-Fe 2 O 3 hematite. In the largest calculations presented here, molecules with more than 700 atoms and cluster models with more than 50 metal centers were employed. In all the studied cases, very good to excellent agreement with experiment is obtained. It will be shown that the PNO-ROCIS method provides an unprecedented performance of wave-function-based methods in the field of computational X-ray spectroscopy.

  8. DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters

    Science.gov (United States)

    2017-10-31

    VC-nH2O for Small and Water-Dominated Molecular Clusters October 31, 2017 Approved for public release; distribution is unlimited. L. Huang S.g...Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters L. Huang,1 S.G...nH2O molecular clusters using density function theory (DFT). DFT can provide interpretation of absorption spectra with respect to molecular

  9. Determination of total inorganic arsenic in potable water through spectroscopy of atomic absorption with generation of hydride

    International Nuclear Information System (INIS)

    Rodriguez Roman, S.

    1997-01-01

    This study developed a method for the cuantitative analysis of arsenic in potable water , through the spectrophotometric technique of atomic absorption. It used an automatic system of injection of flux for the generation of hydrides. It studied the effect produced by reducer agents, in the prereduction of arsenic in water, obtaining the best result with the use of potasium iodide 1.5% and ascorbic acid 0.25% in hydrochloric acid 3.7%, for the direct determination of total inorganic arsenic. It observed the effect produced by cadmium and selenium to the half of the concentration of arsenic, chromium, lead and silver at the same concentration, and barium at a ten times higher concentration, in the recuperation of total inorganic arsenic. It also used sodium borohydride 0.3% in sodium hydroxide 0.05% (5mL/min), for the formation of the volatile hydrides. It used hydrochloric acid 3.7% (12 mL/min) as disolution of transport; argon as inert gas, and a flame air-acetylene, for the atomization of the hydrides. This method was applied to 19 samples of potable water, and the result was no detectable for all of them. (S. Grainger)

  10. Gamow-Teller decay and nuclear deformation: implementing of a new total absorption spectrometer, study of isotopes N ≅ Z krypton and strontium

    International Nuclear Information System (INIS)

    Poirier, E.

    2002-12-01

    Nuclei with A ∼ 70 along the N=Z line are known to be the scene of phenomena closely related to the nuclear deformation and are of particular interest since theoretical mean field calculations predict that a large part of the Gamow-Teller resonance might be located below the ground state of the mother nucleus and then be accessible through β-decay studies. These results have shown the effect of the shape of the ground state on the intensity of the Gamow-Teller strength. Thus, the experimental determination, through δ-decay, of the Gamow-Teller strength distribution and the comparison to the theoretical predictions allow to pin down the quadrupolar deformation parameter of the ground state of the parent nucleus. In order to study the neutron deficient isotopes of krypton (A=72,73,74,75) and strontium (A=76,77,78) and to establish the β-strength on the full energy range, a new total absorption spectrometer (TAgS) has been built in the frame of an international collaboration and installed at the (SOLDE/CERN mass separator. For the data analysis, the response function R of the spectrometer has been calculated by means of Monte-Carlo simulations, based on the GEANT4 code, and of a statistical description of the level scheme in the daughter nucleus. The β-feeding distribution has been obtained from experimental spectra through a method based on Bayes theorem and then converted into Gamow-Teller strength. The results coming from the 74 Kr decay analysis allow to describe the ground state of such a nucleus as the coexistence of an oblate shape and of a prolate shape. In the case of 76 Sr, the experimental Gamow-Teller strength distribution strongly indicates a prolate deformation. (author)

  11. Compressed shell conditions extracted from spectroscopic analysis of Ti K-shell absorption spectra with evaluation of line self-emission

    Energy Technology Data Exchange (ETDEWEB)

    Johns, H. M.; Mancini, R. C.; Hakel, P.; Nagayama, T. [Physics Department, University of Nevada, Reno, 1664 N. Virginia St., Reno, Nevada 89557 (United States); Smalyuk, V. A.; Regan, S. P.; Delettrez, J. [Laboratory for Laser Energetics, University of Rochester, 250 E. River Road, Rochester, New York 14623 (United States)

    2014-08-15

    Ti-doped tracer layers embedded in the shell at varying distances from the fuel-shell interface serve as a spectroscopic diagnostic for direct-drive experiments conducted at OMEGA. Detailed modeling of Ti K-shell absorption spectra produced in the tracer layer considers n = 1–2 transitions in F- through Li-like Ti ions in the 4400–4800 eV range, both including and excluding line self-emission. Testing the model on synthetic spectra generated from 1-D LILAC hydrodynamic simulations reveals that the model including self-emission best reproduces the simulation, while the model excluding self-emission overestimates electron temperature T{sub e} and density N{sub e} to a higher degree for layers closer to the core. The prediction of the simulation that the magnitude of T{sub e} and duration of Ti absorption will be strongly tied to the distance of the layer from the core is consistent with the idea that regions of the shell close to the core are more significantly heated by thermal transport out of the hot dense core, but more distant regions are less affected by it. The simulation predicts more time variation in the observed T{sub e}, N{sub e} conditions in the compressed shell than is observed in the experiment, analysis of which reveals conditions remain in the range T{sub e} = 400–600 eV and N{sub e} = 3.0–10.0 × 10{sup 24} cm{sup −3} for all but the most distant Ti-doped layer, with error bars ∼5% T{sub e} value and ∼10% N{sub e} on average. The T{sub e}, N{sub e} conditions of the simulation lead to a greater degree of ionization for zones close to the core than occurs experimentally, and less ionization for zones far from the core.

  12. Theoretical modeling of deuteration-induced shifts of the 0-0 bands in absorption spectra of selected aromatic amines: the role of the double-well potential.

    Science.gov (United States)

    Andrzejak, Marcin; Kolek, Przemysław

    2013-12-05

    The harmonic approximation fails for inversion of the NH2 group in the ground state of aromatic amines as this vibration is characterized by a symmetric double-well potential with relatively small energy barrier. In such cases, the standard harmonic vibrational analysis is inapplicable: the inversion frequency calculated for the bottom of the potential well is strongly overestimated, while it attains imaginary values for the planar conformation of the molecule. The model calculations are discussed taking explicitly into account the presence of the double-well potential. The study is initially focused on reproduction of the deuteration-induced shifts of the 0-0 absorption band for anthranilic acid. The (incorrect) harmonic frequency of the NH2 inversion is replaced by a better one, obtained from numerical calculations employing a simple, quartic-quadratic model for the double-well potential, which is parametrized using just the harmonic frequency of the inversion and the height of the energy barrier. This operation brings theoretical results to qualitative agreement with experiment. A still better match is achieved with a modified version of the model that accounts for mixing of the NH2 inversion mode with other normal modes while retaining the initial simplicity of one-dimensional approach. The corrected results show surprisingly good accuracy, with deviations of the calculated shifts from the experimental values reduced to less than 5 cm(-1). In order to test the performance of the model for systems with higher energy barrier for the NH2 inversion, we have measured the LIF excitation spectra of three different amminobenzonitriles. Partial assignment of the 0-0 bands has been achieved based on their relative intensities for samples with different isotopic exchange ratios. Calculated shifts are in excellent agreement with experimental values for the identified bands. Theoretical predictions are used to complete the assignment of the 0-0 bands in the spectra of the

  13. Determination of total tin in geological materials by electrothermal atomic-absorption spectrophotometry using a tungsten-impregnated graphite furnace

    Science.gov (United States)

    Zhou, L.; Chao, T.T.; Meier, A.L.

    1984-01-01

    An electrothermal atomic-absorption spectrophotometric method is described for the determination of total tin in geological materials, with use of a tungsten-impregnated graphite furnace. The sample is decomposed by fusion with lithium metaborate and the melt is dissolved in 10% hydrochloric acid. Tin is then extracted into trioctylphosphine oxide-methyl isobutyl ketone prior to atomization. Impregnation of the furnace with a sodium tungstate solution increases the sensitivity of the determination and improves the precision of the results. The limits of determination are 0.5-20 ppm of tin in the sample. Higher tin values can be determined by dilution of the extract. Replicate analyses of eighteen geological reference samples with diverse matrices gave relative standard deviations ranging from 2.0 to 10.8% with an average of 4.6%. Average tin values for reference samples were in general agreement with, but more precise than, those reported by others. Apparent recoveries of tin added to various samples ranged from 95 to 111% with an average of 102%. ?? 1984.

  14. Total Absorption Spectroscopy Study of the Beta Decay of 60Mn to Constrain the Neutron Capture Rate of 60Fe

    Science.gov (United States)

    Richman, Debra; Spyrou, Artemis; Dombos, Alex; Couture, Aaron; e15034 Collaboration

    2017-09-01

    Interest in 60Fe, a long lived radioisotope synthesized in massive stars, has recently peaked. The signature of its decay allows us to probe astrophysical processes, events such as the early formation of the solar system and nucleosynthesis. To understand these observations a complete understanding of the creation, destruction and nuclear properties of 60Fe in the astrophysical environment are required. Using the beta decay of 60Mn in conjunction with total absorption spectroscopy (TAS), made possible by the high efficiency gamma ray calorimeter SuN (Summing NaI detector) at the National Superconducting Cyclotron Laboratory (NSCL), to study the distribution of beta-decay intensity over the daughter-nucleus 60Fe, provides information about the structure of the daughter and improves the predictive power of astrophysical models. In addition to the ongoing TAS analysis, The Beta-Oslo method will be used to extract the nuclear level density and gamma-strength function of 60Fe providing much needed constraints on the neutron capture reaction rate responsible for the creation of this nucleus.

  15. Total bremsstrahlung spectra of thick lead compounds produced by {sup 90}Sr beta emitter in photon energy region of 10–100 keV

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Suhansar Jit [Department of Physics, B.B.S.B Polytechnic, Fatehgarh Sahib, Punjab (India); Singh, Tajinder, E-mail: tajindersingh2k9@gmail.com [Department of Physics, Mata Gujri College, Fatehgarh Sahib, Punjab (India); Singh, Doordarshi [Department of Mechanical Engineering, B.B.S.B Engineering College, Fatehgarh Sahib, Punjab (India); Singh, Amrit [Department of Physics, Baba Ajay Singh Khalsa College, Gurdas Nangal, Gurdaspur, Punjab (India); Dhaliwal, A.S. [Department of Physics, Sant Longowal Institute of Engineering & Technology, Longowal (Sangrur), Punjab (India)

    2017-06-15

    Highlights: • Total bremsstrahlung spectra in thick targets of Pb compounds by {sup 90}Sr in energy range 10–100 keV. • Experimental results show better agreement with the model which includes PB in SA up to 30 keV. • At higher photon energy region 30–100 keV the model which describes OB is more accurate. • Experimental results show positive deviations from the entire models at higher energy end spectrum. - Abstract: The total bremsstrahlung spectra in the thick targets of lead acetate trihydrate (Pb(CH{sub 3}COO){sub 2}·3H{sub 2}O), lead nitrate Pb(NO{sub 3}){sub 2} and lead chloride (PbCl{sub 2}) produced by {sup 90}Sr beta particles have been investigated in the photon energy region of 10–100 keV. The experimental bremsstrahlung spectra have been compared with the theoretical models Elwert corrected (non relativistic) Bethe Heitler theory, modified Elwert factor (relativistic) Bethe Heitler theory for ordinary bremsstrahlung and modified Elwert factor (relativistic) Bethe Heitler theory which includes polarization bremsstrahlung in the stripped atom approximation. The experimental results show better agreement with theoretical model that includes polarization bremsstrahlung in stripped approximation in the photon energy region below 30 keV. However, at higher photon energy region 30–100 keV, the theoretical model which describes ordinary bremsstrahlung is more accurate to describe the experimental bremsstrahlung spectra. The experimental results show positive deviations from the entire theoretical models at higher energy end of the spectrum. The results indicate that polarization bremsstrahlung plays important role in the formation of total bremsstrahlung spectra in lead compounds produced by continuous beta particles at low photon energy region of 10–30 keV.

  16. Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins.

    Science.gov (United States)

    Fransson, Thomas; Saue, Trond; Norman, Patrick

    2016-05-10

    The influences of group 12 (Zn, Cd, Hg) metal-substitution on the valence spectra and phosphorescence parameters of porphyrins (P) have been investigated in a relativistic setting. In order to obtain valence spectra, this study reports the first application of the damped linear response function, or complex polarization propagator, in the four-component density functional theory framework [as formulated in Villaume et al. J. Chem. Phys. 2010 , 133 , 064105 ]. It is shown that the steep increase in the density of states as due to the inclusion of spin-orbit coupling yields only minor changes in overall computational costs involved with the solution of the set of linear response equations. Comparing single-frequency to multifrequency spectral calculations, it is noted that the number of iterations in the iterative linear equation solver per frequency grid-point decreases monotonously from 30 to 0.74 as the number of frequency points goes from one to 19. The main heavy-atom effect on the UV/vis-absorption spectra is indirect and attributed to the change of point group symmetry due to metal-substitution, and it is noted that substitutions using heavier atoms yield small red-shifts of the intense Soret-band. Concerning phosphorescence parameters, the adoption of a four-component relativistic setting enables the calculation of such properties at a linear order of response theory, and any higher-order response functions do not need to be considered-a real, conventional, form of linear response theory has been used for the calculation of these parameters. For the substituted porphyrins, electronic coupling between the lowest triplet states is strong and results in theoretical estimates of lifetimes that are sensitive to the wave function and electron density parametrization. With this in mind, we report our best estimates of the phosphorescence lifetimes to be 460, 13.8, 11.2, and 0.00155 s for H2P, ZnP, CdP, and HgP, respectively, with the corresponding transition

  17. Atomistic absorption spectra and non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

    Science.gov (United States)

    Glowacki, David

    Recently, we outlined an efficient multi-tiered parallel excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground/excited state energies and gradients of large supramolecular complexes in atomistic detail. In this paper, we apply our ab initioexciton framework to the 27 coupled bacteriocholorophyll-a chromophores which make up the LH2 complex, using it to compute linear absorption spectra and short-time, on-the-fly nonadiabatic surface-hopping (SH) dynamics of electronically excited LH2. Our ab initio exciton model includes two key parameters whose values are determined by fitting to experiment: d, which is added to the diagonal elements, corrects for the error in TDDFT vertical excitation energies on a single chromophore; and e, which occurs on the off-diagonal matrix elements, describes the average dielectric screening of the inter-chromophore transition-dipole coupling. Using snapshots obtained from equilibrium molecular dynamics simulations (MD) of LH2, best-fit values of both d and e were obtained by fitting to the thermally broadened experimental absorption spectrum within the Frank-Condon approximation, providing a linear absorption spectrum that agrees reasonably well with the experimental observations. We follow the nonadiabatic dynamics using surface hopping to construct time-resolved visualizations of the EET dynamics in the sub-picosecond regime following photoexcitation. This provides some qualitative insight into the excitonic energy transfer (EET) that results from atomically resolved vibrational fluctuations of the chromophores. The dynamical picture that emerges is one of rapidly fluctuating eigenstates that are delocalized over multiple chromophores and undergo frequent crossing on a femtosecond timescale as a result of the underlying chromophore vibrational dynamics. The eigenstate fluctuations arise from disorder in both the diagonal chromophore site energies and the off-diagonal inter

  18. Influence of the pH value of a colloidal gold solution on the absorption spectra of an LSPR-assisted sensor

    International Nuclear Information System (INIS)

    Zhu, Jin; Li, Wenbin; Zhu, Mao; Zhang, Wei; Niu, Wencheng; Liu, Guohua

    2014-01-01

    The localized surface plasmon resonances (LSPRs) of gold particles assembled on a crystal plate are a powerful tool for biological sensors. Here, we prepare gold colloids in different pH solutions. We monitor the effects of the particle radius and particle coverage on the absorption spectra of AT-cut (r-face dihedral angle of about 3°) crystal plates supporting gold nanoparticles. The surface morphologies were monitored on silicon dioxide substrates using ultraviolet and visible (UV-vis) spectroscopy, and atomic force microscopy (AFM). The results showed that the gold particle coverage decreases with increasing pH value of the gold colloid solution. This phenomenon demonstrates that self-assembled gold surfaces were formed via the electrostatic adsorption of gold particles on the positively charged, ionized amino groups on the crystal plates in the acidic solution. The spectrum of gold nanoparticles with different coverage degree on the crystal plates showed that the LSPR properties are highly dependent on pH

  19. Rapid, nondestructive estimation of surface polymer layer thickness using attenuated total reflection fourier transform infrared (ATR FT-IR) spectroscopy and synthetic spectra derived from optical principles.

    Science.gov (United States)

    Weinstock, B André; Guiney, Linda M; Loose, Christopher

    2012-11-01

    We have developed a rapid, nondestructive analytical method that estimates the thickness of a surface polymer layer with high precision but unknown accuracy using a single attenuated total reflection Fourier transform infrared (ATR FT-IR) measurement. Because the method is rapid, nondestructive, and requires no sample preparation, it is ideal as a process analytical technique. Prior to implementation, the ATR FT-IR spectrum of the substrate layer pure component and the ATR FT-IR and real refractive index spectra of the surface layer pure component must be known. From these three input spectra a synthetic mid-infrared spectral matrix of surface layers 0 nm to 10,000 nm thick on substrate is created de novo. A minimum statistical distance match between a process sample's ATR FT-IR spectrum and the synthetic spectral matrix provides the thickness of that sample. We show that this method can be used to successfully estimate the thickness of polysulfobetaine surface modification, a hydrated polymeric surface layer covalently bonded onto a polyetherurethane substrate. A database of 1850 sample spectra was examined. Spectrochemical matrix-effect unknowns, such as the nonuniform and molecularly novel polysulfobetaine-polyetherurethane interface, were found to be minimal. A partial least squares regression analysis of the database spectra versus their thicknesses as calculated by the method described yielded an estimate of precision of ±52 nm.

  20. A new term 'Jzeff' derived from measured total attenuation coefficients of photons near the absorption edges of some compounds

    International Nuclear Information System (INIS)

    Polat, Recep; Icelli, Orhan

    2010-01-01

    In order to determine the effect of XAFS (X-ray absorption fine structure) on J zeff , we have measured μ/ρ values of compounds, which are determined by the mixture rule or the independent atomic model. Also, we want to obtain both XAFS effect and non-applicability or applicability of mixture rule. The most crucial finding in this study is that measurement of the effective atomic number is not appropriate near the absorption edge and the effective atomic number is affected by near the absorption edge. The results obtained have been compared with theoretical values. Also, the objective of this study is to show that there is a term 'J zeff ' between effective atomic numbers and absorption jump factor.

  1. The influence of the self-absorption on the measure of the total alpha activity in water samples

    International Nuclear Information System (INIS)

    Acena, M.L.; Gonzalez, J.A.; De Pablo, A.

    1981-01-01

    The self-absorption is an important difficulty in measuring α-activities in river water samples. A semiempirical equation for calculating the self-absorption versus sample thickness has been obtained. This equation is valid for the regular saline residues in spanish rivers and for thicknesses lower than 2 mg x cm -2 . This figure sets a limit for the amount of water to be evaporated from the sample. (author)

  2. Determination of total mercury for marine environmental monitoring studies by solid sampling continuum source high resolution atomic absorption spectrometry

    Science.gov (United States)

    Mandjukov, Petko; Orani, Anna Maria; Han, Eunmi; Vassileva, Emilia

    2015-01-01

    The most critical step in almost all commonly used analytical procedures for Hg determination is the sample preparation due to its extreme volatility. One of the possible solutions of this problem is the application of methods for direct analysis of solid samples. The possibilities for solid sampling high resolution continuum source atomic absorption spectrometry (HR CS AAS) determination of total mercury in various marine environmental samples e.g. sediments and biota are object of the present study. The instrumental parameters were optimized in order to obtain reproducible and interference free analytical signal. A calibration technique based on the use of solid standard certified reference materials similar to the nature of the analyzed sample was developed and applied to various CRMs and real samples. This technique allows simple and reliable evaluation of the uncertainty of the result and the metrological characteristics of the method. A validation approach in line with the requirements of ISO 17025 standard and Eurachem guidelines was followed. With this in mind, selectivity, working range (0.06 to 25 ng for biota and 0.025 to 4 ng for sediment samples, expressed as total Hg) linearity (confirmed by Student's t-test), bias (1.6-4.3%), repeatability (4-9%), reproducibility (9-11%), and absolute limit of detection (0.025 ng for sediment, 0.096 ng for marine biota) were systematically assessed using solid CRMs. The relative expanded uncertainty was estimated at 15% for sediment sample and 8.5% for marine biota sample (k = 2). Demonstration of traceability of measurement results is also presented. The potential of the proposed analytical procedure, based on solid sampling HR CS AAS technique was demonstrated by direct analysis of sea sediments form the Caribbean region and various CRMs. Overall, the use of solid sampling HR CS AAS permits obtaining significant advantages for the determination of this complex analyte in marine samples, such as straightforward

  3. Determination of total mercury for marine environmental monitoring studies by solid sampling continuum source high resolution atomic absorption spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Mandjukov, Petko; Orani, Anna Maria; Han, Eunmi; Vassileva, Emilia, E-mail: e.vasileva-veleva@iaea.org

    2015-01-01

    The most critical step in almost all commonly used analytical procedures for Hg determination is the sample preparation due to its extreme volatility. One of the possible solutions of this problem is the application of methods for direct analysis of solid samples. The possibilities for solid sampling high resolution continuum source atomic absorption spectrometry (HR CS AAS) determination of total mercury in various marine environmental samples e.g. sediments and biota are object of the present study. The instrumental parameters were optimized in order to obtain reproducible and interference free analytical signal. A calibration technique based on the use of solid standard certified reference materials similar to the nature of the analyzed sample was developed and applied to various CRMs and real samples. This technique allows simple and reliable evaluation of the uncertainty of the result and the metrological characteristics of the method. A validation approach in line with the requirements of ISO 17025 standard and Eurachem guidelines was followed. With this in mind, selectivity, working range (0.06 to 25 ng for biota and 0.025 to 4 ng for sediment samples, expressed as total Hg) linearity (confirmed by Student's t-test), bias (1.6–4.3%), repeatability (4–9%), reproducibility (9–11%), and absolute limit of detection (0.025 ng for sediment, 0.096 ng for marine biota) were systematically assessed using solid CRMs. The relative expanded uncertainty was estimated at 15% for sediment sample and 8.5% for marine biota sample (k = 2). Demonstration of traceability of measurement results is also presented. The potential of the proposed analytical procedure, based on solid sampling HR CS AAS technique was demonstrated by direct analysis of sea sediments form the Caribbean region and various CRMs. Overall, the use of solid sampling HR CS AAS permits obtaining significant advantages for the determination of this complex analyte in marine samples, such as

  4. DFT/TD-semiempirical study on the structural and electronic properties and absorption spectra of supramolecular fullerene-porphyrine-metalloporphyrine triads based dye-sensitized solar cells

    Science.gov (United States)

    Rezvani, M.; Darvish Ganji, M.; Jameh-Bozorghi, S.; Niazi, A.

    2018-04-01

    In the present work density functional theory (DFT) and time-dependent semiempirical ZNIDO/S (TD-ZNIDO/S) methods have been used to investigate the ground state geometries, electronic structures and excited state properties of triad systems. The influences of the type of metal in the porphyrin ring, change in bridge position and porphyrine-ZnP duplicate on the energies of frontier molecular orbital and UV-Vis spectra has been studied. Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO), chemical hardness (η), electrophilicity index (ω), electron accepting power (ω+) were calculated using ZINDO/S method to predict which molecule is the most efficient with a great capability to be used as a triad molecule in solar industry. Moreover the light harvesting efficiency (LHE) was calculated by means of the oscillator strengths which are obtained by TD-ZINDO/S calculation. Theoretical studies of the electronic spectra by ZINDO/S method were helpful in interpreting the observed electronic transitions. This aspect was systematically explored in a series of C60-Porphyrine-Metalloporphyrine (C60-P-Mp) triad system with M being Fe, Co, Ni, Ti, and Zn. Generally, transition metal coordination compounds are used as effective sensitizers, due to their intense charge-transfer absorption over the whole visible range and highly efficient metal-to-ligand charge transfer. We aim to optimize the performance of the title solar cells by altering the frontier orbital energy gaps. The results reveal that cell efficiency can be enhanced by metal functionalization of the free base porphyrin. Ti-porphyrin was found to be the most efficient dye sensitizer for dye sensitized solar cells (DSSCs) based on C60-P-Mptriad system due to C60-Por-TiP complex has lower chemical hardness, gap energy and chemical potential as well as higher electron accepting power among other complexes. In

  5. Insight into the structure of Pd/ZrO2 during the total oxidation of methane using combined in situ XRD, X.-ray absorption and Raman spectroscopy

    DEFF Research Database (Denmark)

    Grunwaldt, Jan-Dierk; van Vegten, Niels; Baiker, Alfons

    2009-01-01

    The structure of palladium during the total combustion of methane has been studied by a combination of the complementary in situ techniques X-ray absorption spectroscopy, Raman spectroscopy and X-ray diffraction. The study demonstrates that finely dispersed and oxidized palladium is most active f...

  6. Photobleaching response of different sources of chromophoric dissolved organic matter exposed to natural solar radiation using absorption and excitation-emission matrix spectra.

    Science.gov (United States)

    Zhang, Yunlin; Liu, Xiaohan; Osburn, Christopher L; Wang, Mingzhu; Qin, Boqiang; Zhou, Yongqiang

    2013-01-01

    CDOM biogeochemical cycle is driven by several physical and biological processes such as river input, biogeneration and photobleaching that act as primary sinks and sources of CDOM. Watershed-derived allochthonous (WDA) and phytoplankton-derived autochthonous (PDA) CDOM were exposed to 9 days of natural solar radiation to assess the photobleaching response of different CDOM sources, using absorption and fluorescence (excitation-emission matrix) spectroscopy. Our results showed a marked decrease in total dissolved nitrogen (TDN) concentration under natural sunlight exposure for both WDA and PDA CDOM, indicating photoproduction of ammonium from TDN. In contrast, photobleaching caused a marked increase in total dissolved phosphorus (TDP) concentration for both WDA and PDA CDOM. Thus TDN:TDP ratios decreased significantly both for WDA and PDA CDOM, which partially explained the seasonal dynamic of TDN:TDP ratio in Lake Taihu. Photobleaching rate of CDOM absorption a(254), was 0.032 m/MJ for WDA CDOM and 0.051 m/MJ for PDA CDOM from days 0-9, indicating that phototransformations were initially more rapid for the newly produced CDOM from phytoplankton than for the river CDOM. Extrapolation of these values to the field indicated that 3.9%-5.1% CDOM at the water surface was photobleached and mineralized every day in summer in Lake Taihu. Photobleaching caused the increase of spectral slope, spectral slope ratio and molecular size, indicating the CDOM mean molecular weight decrease which was favorable to further microbial degradation of mineralization. Three fluorescent components were validated in parallel factor analysis models calculated separately for WDA and PDA CDOM. Our study suggests that the humic-like fluorescence materials could be rapidly and easily photobleached for WDA and PDA CDOM, but the protein-like fluorescence materials was not photobleached and even increased from the transformation of the humic-like fluorescence substance to the protein

  7. Study on the interactions of antiemetic drugs and 12-tungstophosphoric acid by absorption and resonance Rayleigh scattering spectra and their analytical applications

    Science.gov (United States)

    Wang, Yaqiong; Liu, Shaopu; Liu, Zhongfang; Yang, Jidong; Hu, Xiaoli

    2013-03-01

    In 0.1 mol L-1 HCl medium, antiemetic drugs (ATM), such as granisetron hydrochloride (GS) and tropisetron hydrochloride (TS), reacted with H3PW12O40·nH2O and formed 3:1 ion-association complex of [(ATM)3PW12O40], then self-aggregated into nanoparticles-[(ATM)3PW12O40]n with an average size of 100 nm. The reaction resulted in the enhancement of resonance Rayleigh scattering (RRS) and the absorption spectra. The increments of scattering intensity (ΔIRRS) and the change of absorbance (ΔA) were both directly proportional to the concentrations of ATM in certain ranges. Accordingly, two new RRS and spectrophotometric methods were proposed for ATM detection. The detection limits (3σ) of GS and TS were 3.2 ng mL-1 and 4.0 ng mL-1(RRS method), 112.5 ng mL-1 and 100.0 ng mL-1(spectrophotometric method). These two methods were applied to determine GS in orally disintegrating tablets and the results were in good agreement with the official method. The ground-state geometries and electronic structures of GS and TS were optimized by the hybrid density functional theory (DFT) method and the shape of [(ATM)3PW12O40]n was characterized by atomic force microscopy (AFM). Take the RRS method with higher sensitivity as an example, the reaction mechanism and the reasons for enhancement of scattering were discussed.

  8. Electronic Absorption and MCD Spectra for Pd(AuPPh(3))(8)(2+), Pt(AuPPh(3))(8)(2+), and Related Platinum-Centered Gold Cluster Complexes.

    Science.gov (United States)

    Adrowski, Michael J.; Mason, W. Roy

    1997-03-26

    Electronic absorption and 7.0 T magnetic circular dichroism (MCD) spectra in the UV-vis region, 1.6 to approximately 4.0 &mgr;m(-)(1) (1 &mgr;m(-)(1) = 10(4) cm(-)(1)) are reported for [Pd(AuPPh(3))(8)](NO(3))(2) and [Pt(AuPPh(3))(8)](NO(3))(2) in acetonitrile solutions at room temperature. The MCD spectra are better resolved than the absorption spectra and consist of both A and B terms. The spectra are interpreted in terms of D(4)(d)() skeletal geometry and MO's that are approximated by 5s and 6s orbitals for Pd and Pt/Au atoms, respectively. The lowest energy excited configurations and states are attributed to intraframework (IF) Au(8)(2+) transitions. Evidence is also presented for Pt 5d --> Au 6s transitions in the MCD spectra for Pt(AuPPh(3))(8)(2+). Acetonitrile solution absorption and MCD spectra for the related Pt-centered cluster complexes [Pt(CO)(AuPPh(3))(8)](NO(3))(2), [Pt(AuP(p-tolyl)(3))(8)](NO(3))(2), [Pt(CuCl)(AuPPh(3))(8)](NO(3))(2), [Pt(AgNO(3))(AuPPh(3))(8)](NO(3))(2), [Pt(Hg)(2)(AuPPh(3))(8)](NO(3))(2), [Pt(HgCl)(2)(AuPPh(3))(8)](BF(4))(2), and [Pt(HgNO(3))(2)(AuPPh(3))(8)](BF(4))(2) are also reported and interpreted within the context of the model developed for the M(AuPPh(3))(8)(2+) complexes.

  9. Nonflame atomic absorption determination of total mercury in natural waters using an HS-3 mercury-hydride system

    Energy Technology Data Exchange (ETDEWEB)

    Evdokimova, E.V.; Solov`eva, M.Kh.; Telegin, G.F. [Institute of Problems in the Technology of Microelectronics and High-Purity Materials, Moscow (Russian Federation)

    1995-02-01

    A method for nonflame atomic absorption determination of mercury with a detection limit of 1 x 10{sup -3} {mu}g/ml in natural waters without preconcentration is described. The method can be applied successfully in analysis of the environment.

  10. F K-edge soft X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Sugimura, Tetsuro; Kawai, Jun; Maeda, Kuniko; Fukushima, Akiko; Shin, S.; Motoyama, Muneyuki; Nakajima Tsuyoshi

    2001-01-01

    We measured F X-ray absorption spectra of various fluorine compounds using a synchrotron radiation at KEK-PF. The absorption spectra were measured using X-ray fluorescence yield (XFY) and total electron yield (TEY) methods. Change of the spectral shape has a relation to the metal-fluorine bond distance. By comparing with the experimental spectrum and calculated spectrum, F 2p state density is divined into up and down states. (author)

  11. Chemometric analysis of attenuated total reflectance infrared spectra of Proteus mirabilis strains with defined structures of LPS.

    Science.gov (United States)

    Zarnowiec, Paulina; Mizera, Andrzej; Chrapek, Magdalena; Urbaniak, Mariusz; Kaca, Wieslaw

    2016-07-01

    Proteus spp. strains are some of the most important pathogens associated with complicated urinary tract infections and bacteremia affecting patients with immunodeficiency and long-term urinary catheterization. For epidemiological purposes, various molecular typing methods have been developed for this pathogen. However, these methods are labor intensive and time consuming. We evaluated a new method of differentiation between strains. A collection of Proteus spp. strains was analyzed by attenuated total reflectance Fourier transform infrared (ATR FT-IR) spectroscopy in the mid-infrared region. ATR FT-IR spectroscopy used in conjunction with a diamond ATR accessory directly produced the biochemical profile of the surface chemistry of bacteria. We conclude that a combination of ATR FT-IR spectroscopy and mathematical modeling provides a fast and reliable alternative for discrimination between Proteus isolates, contributing to epidemiological research. © The Author(s) 2016.

  12. On the total absorption cross-section of galaxies - II: The case of λ cosmologies and covering factor variation

    Directory of Open Access Journals (Sweden)

    Ćirković M.M.

    1998-01-01

    Full Text Available In this work we expand the previous discussion of the plausibility of hypothesis of origin of the Lyα forest absorption systems in haloes of normal galaxies in connection with the HubbleDeepField (HDF data. It is shown that simplistic approach to absorption cross-sections of galaxies with no luminosity scaling is in strong violation of empirical statistics up to redshift of z ∼ 3.5. Realistic variation of the covering factor in order to account for its increase in the inner parts of observed haloes leads to even bigger discrepancy. Cosmologies with finite cosmological constant are briefly discussed and compared to Λ = 0 case. Ways to improve agreement with observational data are indicated. This problem is highly illustrative of the basic tenets of modern observational cosmology.

  13. Photobleaching Response of Different Sources of Chromophoric Dissolved Organic Matter Exposed to Natural Solar Radiation Using Absorption and Excitation–Emission Matrix Spectra

    Science.gov (United States)

    Zhang, Yunlin; Liu, Xiaohan; Osburn, Christopher L.; Wang, Mingzhu; Qin, Boqiang; Zhou, Yongqiang

    2013-01-01

    CDOM biogeochemical cycle is driven by several physical and biological processes such as river input, biogeneration and photobleaching that act as primary sinks and sources of CDOM. Watershed-derived allochthonous (WDA) and phytoplankton-derived autochthonous (PDA) CDOM were exposed to 9 days of natural solar radiation to assess the photobleaching response of different CDOM sources, using absorption and fluorescence (excitation-emission matrix) spectroscopy. Our results showed a marked decrease in total dissolved nitrogen (TDN) concentration under natural sunlight exposure for both WDA and PDA CDOM, indicating photoproduction of ammonium from TDN. In contrast, photobleaching caused a marked increase in total dissolved phosphorus (TDP) concentration for both WDA and PDA CDOM. Thus TDN∶TDP ratios decreased significantly both for WDA and PDA CDOM, which partially explained the seasonal dynamic of TDN∶TDP ratio in Lake Taihu. Photobleaching rate of CDOM absorption a(254), was 0.032 m/MJ for WDA CDOM and 0.051 m/MJ for PDA CDOM from days 0–9, indicating that phototransformations were initially more rapid for the newly produced CDOM from phytoplankton than for the river CDOM. Extrapolation of these values to the field indicated that 3.9%–5.1% CDOM at the water surface was photobleached and mineralized every day in summer in Lake Taihu. Photobleaching caused the increase of spectral slope, spectral slope ratio and molecular size, indicating the CDOM mean molecular weight decrease which was favorable to further microbial degradation of mineralization. Three fluorescent components were validated in parallel factor analysis models calculated separately for WDA and PDA CDOM. Our study suggests that the humic-like fluorescence materials could be rapidly and easily photobleached for WDA and PDA CDOM, but the protein-like fluorescence materials was not photobleached and even increased from the transformation of the humic-like fluorescence substance to the protein

  14. Inclusive proton spectra and total reaction cross sections for proton-nucleus scattering at 800 MeV

    International Nuclear Information System (INIS)

    McGill, J.A.

    1981-08-01

    Current applications of multiple scattering theory to describe the elastic scattering of medium energy protons from nuclei have been shown to be quite successful in reproducing the experimental cross sections. These calculations use the impulse approximation, wherein the scattering from individual nucleons in the nucleus is described by the scattering amplitude for a free nucleon. Such an approximation restricts the inelastic channels to those initiated by nucleon-nucleon scattering. As a first step in determining the nature of p + nucleus scattering at 800 MeV, both total reaction cross sections and (p,p') inclusive cross sections were measured and compared to the free p + p cross sections for hydrogen, deuterium, calcium 40, carbon 12, and lead 208. It is concluded that as much as 85% of all reactions in a nucleus proceed from interactions with a single nucleon in the nucleus, and that the impulse approximation is a good starting point for a microscopic description of p + nucleus interactions at 800 MeV

  15. Feasibility of retrieving dust properties and total column water vapor from solar spectra measured using a lander camera on Mars

    Science.gov (United States)

    Manago, Naohiro; Noguchi, Katsuyuki; Hashimoto, George L.; Senshu, Hiroki; Otobe, Naohito; Suzuki, Makoto; Kuze, Hiroaki

    2017-12-01

    Dust and water vapor are important constituents in the Martian atmosphere, exerting significant influence on the heat balance of the atmosphere and surface. We have developed a method to retrieve optical and physical properties of Martian dust from spectral intensities of direct and scattered solar radiation to be measured using a multi-wavelength environmental camera onboard a Mars lander. Martian dust is assumed to be composed of silicate-like substrate and hematite-like inclusion, having spheroidal shape with a monomodal gamma size distribution. Error analysis based on simulated data reveals that appropriate combinations of three bands centered at 450, 550, and 675 nm wavelengths and 4 scattering angles of 3°, 10°, 50°, and 120° lead to good retrieval of four dust parameters, namely, aerosol optical depth, effective radius and variance of size distribution, and volume mixing ratio of hematite. Retrieval error increases when some of the observational parameters such as color ratio or aureole are omitted from the retrieval. Also, the capability of retrieving total column water vapor is examined through observations of direct and scattered solar radiation intensities at 925, 935, and 972 nm. The simulation and error analysis presented here will be useful for designing an environmental camera that can elucidate the dust and water vapor properties in a future Mars lander mission.

  16. Gamow-Teller decay and nuclear deformation: implementing of a new total absorption spectrometer, study of isotopes N {approx_equal} Z krypton and strontium; Decroissance Gamow-Teller et deformation nucleaire: mise en oeuvre d'un nouveau spectrometre a absorption totale, etude d'isotopes N {approx_equal} Z de krypton et strontium

    Energy Technology Data Exchange (ETDEWEB)

    Poirier, E

    2002-12-01

    Nuclei with A {approx} 70 along the N=Z line are known to be the scene of phenomena closely related to the nuclear deformation and are of particular interest since theoretical mean field calculations predict that a large part of the Gamow-Teller resonance might be located below the ground state of the mother nucleus and then be accessible through {beta}-decay studies. These results have shown the effect of the shape of the ground state on the intensity of the Gamow-Teller strength. Thus, the experimental determination, through {delta}-decay, of the Gamow-Teller strength distribution and the comparison to the theoretical predictions allow to pin down the quadrupolar deformation parameter of the ground state of the parent nucleus. In order to study the neutron deficient isotopes of krypton (A=72,73,74,75) and strontium (A=76,77,78) and to establish the {beta}-strength on the full energy range, a new total absorption spectrometer (TAgS) has been built in the frame of an international collaboration and installed at the (SOLDE/CERN mass separator. For the data analysis, the response function R of the spectrometer has been calculated by means of Monte-Carlo simulations, based on the GEANT4 code, and of a statistical description of the level scheme in the daughter nucleus. The {beta}-feeding distribution has been obtained from experimental spectra through a method based on Bayes theorem and then converted into Gamow-Teller strength. The results coming from the {sup 74}Kr decay analysis allow to describe the ground state of such a nucleus as the coexistence of an oblate shape and of a prolate shape. In the case of {sup 76}Sr, the experimental Gamow-Teller strength distribution strongly indicates a prolate deformation. (author)

  17. FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method.

    Science.gov (United States)

    Subashchandrabose, S; Saleem, H; Erdogdu, Y; Rajarajan, G; Thanikachalam, V

    2011-11-01

    FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the π-π* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. Copyright © 2011 Elsevier B.V. All rights reserved.

  18. Spectra of alkali atoms

    International Nuclear Information System (INIS)

    Santoso, Budi; Arumbinang, Haryono.

    1981-01-01

    Emission spectra of alkali atoms has been determined by using spectrometer at the ultraviolet to infra red waves range. The spectra emission can be obtained by absorption spectrophotometric analysis. Comparative evaluations between experimental data and data handbook obtained by spark method were also presented. (author tr.)

  19. Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl.

    Science.gov (United States)

    Mok, Daniel W K; Lee, Edmond P F; Chau, Foo-Tim; Dyke, John M

    2009-03-10

    RCCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X̃(1)A' and Ã(1)A'' states of HSiCl employing basis sets of up to the aug-cc-pV5Z quality. Contributions from core correlation and extrapolation to the complete basis set limit were included in determining the computed equilibrium geometrical parameters and relative electronic energy of these two states of HSiCl. Franck-Condon factors which include allowance for anharmonicity and Duschinsky rotation between these two states of HSiCl and DSiCl were calculated employing RCCSD(T) and CASSCF/MRCI potential energy functions, and were used to simulate the Ã(1)A'' ← X̃(1)A' absorption and Ã(1)A'' → X̃(1)A' single vibronic level (SVL) emission spectra of HSiCl and DSiCl. Simulated absorption and experimental LIF spectra, and simulated and observed Ã(1)A''(0,0,0) → X̃(1)A' SVL emission spectra, of HSiCl and DSiCl are in very good agreement. However, agreement between simulated and observed Ã(1)A''(0,1,0) → X̃(1)A' and Ã(1)A''(0,2,1) → X̃(1)A' SVL emission spectra of DSiCl is not as good. Preliminary calculations on low-lying excited states of HSiCl suggest that vibronic interaction between low-lying vibrational levels of the Ã(1)A'' state and highly excited vibrational levels of the ã(3)A'' is possible. Such vibronic interaction may change the character of the low-lying vibrational levels of the Ã(1)A'' state, which would lead to perturbation in the SVL emission spectra from these vibrational levels.

  20. The arctic seasonal cycle of total column CO2 and CH4 from ground-based solar and lunar FTIR absorption spectrometry

    Directory of Open Access Journals (Sweden)

    M. Buschmann

    2017-07-01

    Full Text Available Solar absorption spectroscopy in the near infrared has been performed in Ny-Ålesund (78.9° N, 11.9° E since 2002; however, due to the high latitude of the site, the sun is below the horizon from October to March (polar night and no solar absorption measurements are possible. Here we present a novel method of retrieving the total column dry-air mole fractions (DMFs of CO2 and CH4 using moonlight in winter. Measurements have been taken during the polar nights from 2012 to 2016 and are validated with TCCON (Total Carbon Column Observing Network measurements by solar and lunar absorption measurements on consecutive days and nights during spring and autumn. The complete seasonal cycle of the DMFs of CO2 and CH4 is presented and a precision of up to 0.5 % is achieved. A comparison of solar and lunar measurements on consecutive days during day and night in March 2013 yields non-significant biases of 0. 66 ± 4. 56 ppm for xCO2 and −1. 94 ± 20. 63 ppb for xCH4. Additionally a model comparison has been performed with data from various reanalysis models.

  1. Absorption infrared spectra of interaction products of cyclic polyethers 18-crown-6 and dibenzo-18-crown-6 with uranyl dinitrate hexahydrate

    International Nuclear Information System (INIS)

    Chumaevskij, N.A.; Belomestnykh, V.I.; Razgonyaeva, G.A.; Shabel'nik, K.S.; Afanas'eva, E.E.

    1988-01-01

    Using the method of IR spectroscopy it is established that during interaction of uranyl nitrate hexahydrate (UNH) with crown-ethers under investigation macrocycles adhere to UO 2 2+ via hydrogen bonds between water molecules and oxygen of polyethers. Interaction of UNH with the above-mentioned crowns leads to conformational rearrangement of cycles of polyethers and improvement of their symmetry, reflecting in noticeable simplification of IR spectra of interaction products as compared to spectra of initial cyclic polyethers

  2. Approach for determining the contributions of phytoplankton, colored organic material, and nonalgal particles to the total spectral absorption in marine waters.

    Science.gov (United States)

    Lin, Junfang; Cao, Wenxi; Wang, Guifeng; Hu, Shuibo

    2013-06-20

    Using a data set of 1333 samples, we assess the spectral absorption relationships of different wave bands for phytoplankton (ph) and particles. We find that a nonlinear model (second-order quadratic equations) delivers good performance in describing their spectral characteristics. Based on these spectral relationships, we develop a method for partitioning the total absorption coefficient into the contributions attributable to phytoplankton [a(ph)(λ)], colored dissolved organic material [CDOM; a(CDOM)(λ)], and nonalgal particles [NAP; a(NAP)(λ)]. This method is validated using a data set that contains 550 simultaneous measurements of phytoplankton, CDOM, and NAP from the NASA bio-Optical Marine Algorithm Dataset. We find that our method is highly efficient and robust, with significant accuracy: the relative root-mean-square errors (RMSEs) are 25.96%, 38.30%, and 19.96% for a(ph)(443), a(CDOM)(443), and the CDOM exponential slope, respectively. The performance is still satisfactory when the method is applied to water samples from the northern South China Sea as a regional case. The computed and measured absorption coefficients (167 samples) agree well with the RMSEs, i.e., 18.50%, 32.82%, and 10.21% for a(ph)(443), a(CDOM)(443), and the CDOM exponential slope, respectively. Finally, the partitioning method is applied directly to an independent data set (1160 samples) derived from the Bermuda Bio-Optics Project that contains relatively low absorption values, and we also obtain good inversion accuracy [RMSEs of 32.37%, 32.57%, and 11.52% for a(ph)(443), a(CDOM)(443), and the CDOM exponential slope, respectively]. Our results indicate that this partitioning method delivers satisfactory performance for the retrieval of a(ph), a(CDOM), and a(NAP). Therefore, this may be a useful tool for extracting absorption coefficients from in situ measurements or remotely sensed ocean-color data.

  3. First combined total reflection X-ray fluorescence and grazing incidence X-ray absorption spectroscopy characterization of aeolian dust archived in Antarctica and Alpine deep ice cores

    Energy Technology Data Exchange (ETDEWEB)

    Cibin, G. [Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxon OX110DE (United Kingdom); IMONT/EIM, Ente Italiano della Montagna, P.za dei Caprettari 70, 00176 Roma (Italy); Universita' degli Studi di Roma Tre, Dipartimento di Scienze Geologiche, L.go S. Leonardo Murialdo 1, 00146 Roma (Italy)], E-mail: giannantonio.cibin@diamond.ac.uk; Marcelli, A. [INFN - Laboratori Nazionali di Frascati, P.O. Box 13, 00044 Frascati (Roma) (Italy); Maggi, V. [Universita degli Studi di Milano-Bicocca, Dipartimento di Scienze dell' Ambiente e del Territorio, Piazza della Scienza 1, 20126 Milano (Italy); Sala, M. [Universita degli Studi di Milano-Bicocca, Dipartimento di Scienze dell' Ambiente e del Territorio, Piazza della Scienza 1, 20126 Milano (Italy); Universita degli Studi di Milano, Dipartimento di Scienze della Terra ' A. Desio' , Sez. Mineralogia, Via Mangiagalli 34, 20133 Milano (Italy); Marino, F.; Delmonte, B. [Universita degli Studi di Milano-Bicocca, Dipartimento di Scienze dell' Ambiente e del Territorio, Piazza della Scienza 1, 20126 Milano (Italy); Albani, S. [Universita degli Studi di Milano-Bicocca, Dipartimento di Scienze dell' Ambiente e del Territorio, Piazza della Scienza 1, 20126 Milano (Italy); Universita degli Studi di Siena, Dottorato in Scienze Polari, via Laterina 8, 53100 Siena (Italy); Pignotti, S. [IMONT/EIM, Ente Italiano della Montagna, P.za dei Caprettari 70, 00176 Roma (Italy)

    2008-12-15

    Aeolian mineral dust archived in polar and mid latitude ice cores represents a precious proxy for assessing environmental and climatic variations at different timescales. In this respect, the identification of dust mineralogy plays a key role. In this work we performed the first preliminary X-ray absorption spectroscopy (XAS) experiments on mineral dust particles extracted from Antarctic and from Alpine firn cores using grazing incidence geometry at the Fe K-edge. A dedicated high vacuum experimental chamber was set up for normal-incidence and total-reflection X-Ray Fluorescence and Absorption Spectroscopy analyses on minor amounts of mineral materials at the Stanford Synchrotron Radiation Laboratory. Results show that this experimental technique and protocol allows recognizing iron inclusion mineral fraction on insoluble dust in the 1-10 {mu}g range.

  4. First combined total reflection X-ray fluorescence and grazing incidence X-ray absorption spectroscopy characterization of aeolian dust archived in Antarctica and Alpine deep ice cores

    International Nuclear Information System (INIS)

    Cibin, G.; Marcelli, A.; Maggi, V.; Sala, M.; Marino, F.; Delmonte, B.; Albani, S.; Pignotti, S.

    2008-01-01

    Aeolian mineral dust archived in polar and mid latitude ice cores represents a precious proxy for assessing environmental and climatic variations at different timescales. In this respect, the identification of dust mineralogy plays a key role. In this work we performed the first preliminary X-ray absorption spectroscopy (XAS) experiments on mineral dust particles extracted from Antarctic and from Alpine firn cores using grazing incidence geometry at the Fe K-edge. A dedicated high vacuum experimental chamber was set up for normal-incidence and total-reflection X-Ray Fluorescence and Absorption Spectroscopy analyses on minor amounts of mineral materials at the Stanford Synchrotron Radiation Laboratory. Results show that this experimental technique and protocol allows recognizing iron inclusion mineral fraction on insoluble dust in the 1-10 μg range

  5. Effects of tattoo ink's absorption spectra and particle size on cosmetic tattoo treatment efficacy using Q-switched Nd:YAG laser.

    Science.gov (United States)

    Leu, Fur-Jiang; Huang, Chuen-Lin; Sue, Yuh-Mou; Lee, Shao-Chen; Wang, Chia-Chen

    2015-01-01

    The mechanisms responsible for variable responses of cosmetic tattoos to Q-switched laser removal treatment remain unclear. We sought to investigate the properties of tattoo inks that may affect the efficacy of laser-assisted tattoo removal. The absorption of white, brown, and black inks before and after Q-switched neodymium-doped yttrium aluminum garnet laser irradiation were analyzed by a reflectance measurement system. Rats were tattooed using the three inks and treated with the same laser for two sessions. Skin biopsies were taken from the treated and untreated sites. Black ink showed strong absorption, reduced after laser irradiation, over the entire spectrum. White ink had low absorption over the visible light spectrum, and brown ink had strong absorption at 400-550 nm wavelengths. White and brown inks turned dark after laser exposure, and the absorption of laser-darkened inks were intermediate between their original color and black ink. White, brown, and black tattoos in rat skin achieved poor, fair to good, and excellent responses to laser treatment, respectively. Transmission electron microscopy showed that white tattoo particles were the largest, brown were intermediate, and black were the smallest before laser. After laser treatment, white and brown tattoo particles were mixtures of large and small particles, while black particles showed overall reduction in number and size. Black tattoo ink's excellent response to Q-switched lasers was associated with its strong absorption and small particle size. White tattoo ink's poor response was associated with its poor absorption, even after laser darkening, and large particle size.

  6. Organic and total mercury determination in sediments by cold vapor atomic absorption spectrometry: methodology validation and uncertainty measurements

    Directory of Open Access Journals (Sweden)

    Robson L. Franklin

    2012-01-01

    Full Text Available The purpose of the present study was to validate a method for organic Hg determination in sediment. The procedure for organic Hg was adapted from literature, where the organomercurial compounds were extracted with dichloromethane in acid medium and subsequent destruction of organic compounds by bromine chloride. Total Hg was performed according to 3051A USEPA methodology. Mercury quantification for both methodologies was then performed by CVAAS. Methodology validation was verified by analyzing certified reference materials for total Hg and methylmercury. The uncertainties for both methodologies were calculated. The quantification limit of 3.3 µg kg-1 was found for organic Hg by CVAAS.

  7. Development of program package for investigation and modeling of carbon nanostructures in diamond like carbon films with the help of Raman scattering and infrared absorption spectra line resolving

    Science.gov (United States)

    Hayrapetyan, David B.; Hovhannisyan, Levon; Mantashyan, Paytsar A.

    2013-04-01

    The analysis of complex spectra is an actual problem for modern science. The work is devoted to the creation of a software package, which analyzes spectrum in the different formats, possesses by dynamic knowledge database and self-study mechanism, performs automated analysis of the spectra compound based on knowledge database by application of certain algorithms. In the software package as searching systems, hyper-spherical random search algorithms, gradient algorithms and genetic searching algorithms were used. The analysis of Raman and IR spectrum of diamond-like carbon (DLC) samples were performed by elaborated program. After processing the data, the program immediately displays all the calculated parameters of DLC.

  8. High-precision Measurement of the 238U(n,γ) Cross Section with the Total Absorption Calorimeter (TAC) at n_TOF, CERN

    CERN Document Server

    Wright, T; Billowes, J; Ware, T; Cano-Ott, D; Mendoza, E; Massimi, C; Mingrone, F; Gunsing, F; Berthoumieux, E; Lampoudis, C; Altstadt, S; Andrzejewski, J; Audouin, L; Barbagallo, M; Bécares, V; Bečvář, F; Belloni, F; Boccone, V; Bosnar, D; Brugger, M; Calviani, M; Calviño, F; Carrapiço, C; Cerutti, F; Chiaveri, E; Chin, M; Colonna, N; Cortés, G; Cortés-Giraldo, M A; Diakaki, M; Domingo-Pardo, C; Duran, I; Dressler, R; Dzysiuk, N; Eleftheriadis, C; Ferrari, A; Fraval, K; Ganesan, S; García, A R; Gómez-Hornillos, M B; Gonçalves, I F; González-Romero, E; Griesmayer, E; Giubrone, G; Gurusamy, P; Jenkins, D G; Jericha, E; Kadi, Y; Käppeler, F; Karadimos, D; Kivel, N; Koehler, P; Kokkoris, M; Korschinek, G; Krtička, M; Kroll, J; Langer, C; Lederer, C; Leeb, H; Leong, L S; Losito, R; Manousos, A; Marganiec, J; Martínez, T; Mastinu, P F; Mastromarco, M; Meaze, M; Mengoni, A; Milazzo, P M; Mirea, M; Mondelaers, W; Paradela, C; Pavlik, A; Perkowski, J; Pignatari, M; Plompen, A; Praena, J; Quesada, J M; Rauscher, T; Reifarth, R; Riego, A; Roman, F; Rubbia, C; Sarmento, R; Schillebeeckx, P; Schmidt, S; Schumann, D; Tagliente, G; Tain, J L; Tarrío, D; Tassan-Got, L; Tsinganis, A; Valenta, S; Vannini, G; Variale, V; Vaz, P; Ventura, A; Versaci, R; Vermeulen, M J; Vlachoudis, V; Vlastou, R; Wallner, A; Weigand, M; Weiß, C; Žugec, P

    2014-01-01

    The neutron capture cross section of U-238 is fundamental to the design and operation of current reactors and future fast nuclear reactors, and thus must be measured to a high level of accuracy. An experiment has been performed at the CERN n TOF facility using a 4 pi Total Absorption Calorimeter (TAC) to measure the capture cross section in the resolved resonance region between 1 eV and 25 keV. A preliminary analysis of the TAC data is presented with particular emphasis to the experimental background in this energy region of interest.

  9. Rapid food decomposition by H2O2-H2SO4 for determination of total mercury by flow injection cold vapor atomic absorption spectrometry.

    Science.gov (United States)

    Zenebon, Odair; Sakuma, Alice M; Dovidauskas, Sergio; Okada, Isaura A; de, MaioFrancaD; Lichtig, Jaim

    2002-01-01

    A mixture of 50% H2O2-H2SO4 (3 + 1, v/v) was used for decomposition of food in open vessels at 80 degrees C. The treatment allowed rapid total mercury determination by flow injection cold vapor atomic absorption spectrometry. Cabbage, potatoes, peanuts paste, hazelnuts paste, oats, tomatoes and their derivatives, oysters, shrimps, prawns, shellfish, marine algae, and many kinds of fish were analyzed by the proposed methodology with a limit of quantitation of 0.86 +/- 0.08 microg/L mercury in the final solution. Reference materials tested also gave excellent recovery.

  10. Shape effects along the Z=82 line: study of the $\\beta$- decay of $^{188,190,192}$Pb using total absorption spectroscopy

    CERN Multimedia

    Caballero ontanaya, L; Garcia borge, M J; Malbrunot, S

    2002-01-01

    This proposal is aimed at the study of the $\\beta$- decay of the neutron-deficient $^{188,190,192}$Pb nuclei. The main motivation of the proposed experiment is to determine the Gamow-Teller strength distribution in the daughter nuclei using the Total Absorption Spectrometer "Lucrecia". Recent theoretical results show that from this measurement the shapes of the ground states of the decaying Pb nuclei can be inferred. This study offers an independent way to study the phenomenon of shape co-existence in a region of particular interest.

  11. Studies of the $\\beta$-decay of Sr nuclei on and near the N=Z Line with a Total Absorption Gamma-ray Spectrometer

    CERN Multimedia

    Marechal, F; Caballero ontanaya, L

    2002-01-01

    In the framework of the investigation of the shapes of the ground states of the parent nucleus, we propose to carry out measurements of the complete Gamow-Teller strength distribution for the $^{76-80}$Sr isotopes, with a new Total Absorption Gamma Spectrometer installed on a new beam line. The results will be compared with theoretical calculations based on the mean field approach. A brief report on the IS370 experiment on $^{72-75}$Kr decay, which was recently performed at ISOLDE, will be given and the performance of the sum spectrometer will be presented.

  12. Yb:Lu{sub 2}O{sub 3} hydrothermally-grown single-crystal and ceramic absorption spectra obtained between 298 and 80 K

    Energy Technology Data Exchange (ETDEWEB)

    Moore, Cheryl A. [Snake Creek Lasers LLC, 26741 State Route 267, Friendsville, PA 18818 (United States); Department of Chemistry and Center for Optical Materials Science and Engineering Technologies, Clemson University, Clemson, SC 29634-0973 (United States); Brown, David C., E-mail: dbrown@snakecreeklasers.com [Snake Creek Lasers LLC, 26741 State Route 267, Friendsville, PA 18818 (United States); Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W. [Department of Chemistry and Center for Optical Materials Science and Engineering Technologies, Clemson University, Clemson, SC 29634-0973 (United States)

    2016-06-15

    The hydrothermal growth, doping, and low temperature spectral characterization of Yb doped Lu{sub 2}O{sub 3} was investigated. The absorption of the lutetia-based sesquioxide laser material Yb:Lu{sub 2}O{sub 3} at temperatures of 80, 150, 200, 250, and 298 K, in the wavelength range of 850–1100 nm are reported. Data for both single crystal and ceramic Yb:Lu{sub 2}O{sub 3} were obtained. The resulting absorption cross-section data will enable the further evaluation of Yb:Lu{sub 2}O{sub 3} as a very promising high power cryogenic laser material.

  13. An investigation on the effect of gamma-irradiation on the optical absorption spectra in Cu(II) doped ammonium Tetrachlorozincate (ATZC) single crystals

    International Nuclear Information System (INIS)

    Abu El-Fadl, A.; Mohamad, G.A.; Abd El-Sttar, M.

    2003-01-01

    Optical transmittance measurements were carried out on Ammonium tetrachlorozincate (ATZC) crystals doped with small concentrations of Cu 2+ ions and irradiated with different doses of gamma-radiation. The absorption coefficient (alpha) and the extinction coefficient (K) of unirradiated and irradiated ATZC crystals were calculated. Valued of the allowed indirect optical energy gap (E g ) of ATZC were calculated as a function of gamma-dose. The effect of gamma irradiation is to increase in the absorption coefficient value and to decrease in E g value. The results could be explained in the fact that gamma irradiation produces defects of ionizing type because of internal irradiation with photon or Compton electrons

  14. Theoretical interpretation for 2p − nd absorption spectra of iron, nickel, and copper in X-ray range measured at the LULI2000 facility

    Directory of Open Access Journals (Sweden)

    Poirier M.

    2013-11-01

    Full Text Available The 2p − nd absorption structures in medium Z elements present a valuable benchmark for atomic models since they exhibit a complex dependence on temperature and density. For these transitions lying in the X-ray range, one observes a competition between the spin-orbit splitting and the broadening associated to the excitation of complex structures. Detailed opacity codes based on the HULLAC or FAC suites agree with the statistical code SCO; but in iron computations predict higher peak absorption than measured. An addition procedure on opacities calculated with detailed codes is proposed and successfully tested.

  15. Evidence for pion absorption on four nucleons

    International Nuclear Information System (INIS)

    Rzehorz, B.; Backenstoss, G.; Dzemidzic, M.; Zagreb Univ.; Furic, M.; Zagreb Univ.; Hoffart, A.; Petkovic, T.; Zagreb Univ.; Ullrich, H.; Weyer, H.J.; Weiser, D.; Wildi, M.

    1996-01-01

    Experimental spectra from the coincident detection of three nucleons after the pion absorption in 4 He are displayed. The presence of a mechanism with four nucleons participating in the absorption process is made obvious. The total cross-sections for this absorption mode are: σ 4NA abs =(1.0±0.2)mb at T π =120 MeV and σ 4NA abs =(2.18± 0.65) mb at T π =210 MeV. (orig.)

  16. Vibrational analysis of various irotopes of L-alanyl-L-alanine in aqueous solution: Vibrational Absorption (VA), Vibrational Circular Dichroism (VCD), Raman and Raman Optical Activity (ROA) Spectra

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.; Nieminen, R.M.; Knapp-Mohammady, M.

    2003-01-01

    . DFT Becke3LYP/6-31G* theory has been used to determine the geometry, Hessian, atomic polar tensors (APT), and atomic axial tensors (AAT), and the electric dipole-electric dipole polarizability derivatives (EDEDPD), which are required for us to simulate the VA, VCD, and Raman spectra. The electric...

  17. UV absorption spectra, kinetics and mechanisms of the self-reaction of CHF2O2 radicals in the gas phase at 298-K

    DEFF Research Database (Denmark)

    Nielsen, O.J.; Ellermann, T.; Bartkiewicz, E.

    1992-01-01

    The ultraviolet-absorption spectrum and the self-reaction of CHF2O2 radicals have been studied in the gas phase at 298 K using the pulse radiolysis technique and long-pathlength Fourier transform infrared spectroscopy. Absorption cross sections were quantified over the wavelength range 220-280 nm....... The measured cross section near the absorption maximum was sigma(CHF2O2)(240 nm) = (2.66 +/- 0.46) x 10(-18) cm2 molecule-1. The absorption cross section data were used to derive the observed self-reaction rate constant for the reaction CHF2O2 + CHF2O2 --> products, defined as d[R]/dt = 2k(1obs)[CHF2O2]2, k(1......obs) = (5.0 +/- 0.7) x 10(-12) cm3 molecule-1 s-1 (+/- 2-sigma). The only carbon-containing product observed by FTIR spectroscopy was FC(O)F. These results are discussed with respect to previous studies of peroxy radicals....

  18. Determination of sulfur in human hair using high resolution continuum source graphite furnace molecular absorption spectrometry and its correlation with total protein and albumin

    Science.gov (United States)

    Ozbek, Nil; Baysal, Asli

    2017-04-01

    Human hair is a valuable contributor for biological monitoring. It is an information storage point to assess the effects of environmental, nutritional or occupational sources on the body. Human proteins, amino acids or other compounds are among the key components to find the sources of different effects or disorders in the human body. Sulfur is a significant one of these compounds, and it has great affinity to some metals and compounds. This property of the sulfur affects the human health positively or negatively. In this manuscript, sulfur was determined in hair samples of autistic and age-match control group children via molecular absorption of CS using a high-resolution continuum source graphite furnace atomic absorption spectrometer. For this purpose, hair samples were appropriately washed and dried at 75 °C. Then samples were dissolved in microwave digestion using HNO3 for sulfur determination. Extraction was performed with HCl hydrolysation by incubation for 24 h at 110 °C for total protein and albumin determination. The validity of the method for the sulfur determination was tested using hair standard reference materials. The results were in the uncertainty limits of the certified values at 95% confidence level. Finally correlation of sulfur levels of autistic children's hair with their total protein and albumin levels were done.

  19. Organic, inorganic and total mercury determination in fish by chemical vapor generation with collection on a gold gauze and electrothermal atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Duarte, Fabio Andrei; Bizzi, Cezar Augusto; Goldschmidt Antes, Fabiane; Dressler, Valderi Luiz; Flores, Erico Marlon de Moraes

    2009-01-01

    A method for organic, inorganic and total mercury determination in fish tissue has been developed using chemical vapor generation and collection of mercury vapor on a gold gauze inside a graphite tube and further atomization by electrothermal atomic absorption spectrometry. After drying and cryogenic grinding, potassium bromide and hydrochloric acid solution (1 mol L - 1 KBr in 6 mol L - 1 HCl) was added to the samples. After centrifugation, total mercury was determined in the supernatant. Organomercury compounds were selectively extracted from KBr solution using chloroform and the resultant solution was back extracted with 1% m/v L-cysteine. This solution was used for organic Hg determination. Inorganic Hg remaining in KBr solution was directly determined by chemical vapor generation electrothermal atomic absorption spectrometry. Mercury vapor generation from extracts was performed using 1 mol L - 1 HCl and 2.5% m/v NaBH 4 solutions and a batch chemical vapor generation system. Mercury vapor was collected on the gold gauze heated resistively at 80 deg. C and the atomization temperature was set at 650 deg. C. The selectivity of extraction was evaluated using liquid chromatography coupled to chemical vapor generation and determination by inductively coupled plasma mass spectrometry. The proposed method was applied for mercury analysis in shark, croaker and tuna fish tissues. Certified reference materials were used to check accuracy and the agreement was better than 95%. The characteristic mass was 60 pg and method limits of detection were 5, 1 and 1 ng g - 1 for organic, inorganic and total mercury, respectively. With the proposed method it was possible to analyze up to 2, 2 and 6 samples per hour for organic, inorganic and total Hg determination, respectively.

  20. Extragalactic Background Light expected from photon-photon absorption on spectra of Active Galactic Nuclei at distances from z=0.018 to z=1.375

    International Nuclear Information System (INIS)

    Sinitsyna, V Y; Sinitsyna, V G

    2013-01-01

    Extragalactic background radiation blocks the propagation of TeV gamma-ray over large distances by producing e + e − pairs. As a result, primary spectrum of gamma-source is changed, depending on spectrum of background light. So, hard spectra of Active Galactic Nuclei with high red shifts allow the determination of a EBL spectrum. The redshifts of SHALON TeV gamma-ray sources range from 0.018 to 1.375 those spectra are resolved at the energies from 800 GeV to about 50 TeV. Spectral energy distribution of EBL constrained from observations of Mkn421, Mkn501, Mkn180, OJ287, 3c454.3 and 1739+522 together with models and measurements are presented.

  1. Ionization yield and absorption spectra reveal superexcited Rydberg state relaxation processes in H{sub 2}O and D{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Fillion, J-H [LERMA, CNRS-UMR 8112, Observatoire de Paris-Meudon, 5 place J Janssen, F-92195, Meudon (France); Dulieu, F [LERMA, CNRS-UMR 8112, Observatoire de Paris-Meudon, 5 place J Janssen, F-92195, Meudon (France); Baouche, S [LERMA, CNRS-UMR 8112, Observatoire de Paris-Meudon, 5 place J Janssen, F-92195, Meudon (France); Lemaire, J-L [LERMA, CNRS-UMR 8112, Observatoire de Paris-Meudon, 5 place J Janssen, F-92195, Meudon (France); Jochims, H W [Institut fuer Physikalische und Theoretische Chemie der Freien Universitaet Berlin, Takustrasse 3, D-14195 Berlin 33 (Germany); Leach, S [LERMA, CNRS-UMR 8112, Observatoire de Paris-Meudon, 5 place J Janssen, F-92195, Meudon (France)

    2003-07-14

    The absorption cross section and the ionization quantum yield of H{sub 2}O have been measured using a synchrotron radiation source between 9 and 22 eV. Comparison between the two curves highlights competition between relaxation processes for Rydberg states converging to the first A-tilde {sup 2}A{sub 1} and to the second B-tilde {sup 2}B{sub 2} excited states of H{sub 2}O{sup +}. Comparison with D{sub 2}O absorption and ionization yields, derived from Katayama et al (1973 J. Chem. Phys. 59 4309), reveals specific energy-dependent deuteration effects on competitive predissociation and autoionization relaxation channels. Direct ionization was found to be only slightly affected by deuteration.

  2. Theoretical and experimental study of high-magnetic-field XMCD spectra at the L2,3 absorption edges of mixed-valence rare-earth compounds

    International Nuclear Information System (INIS)

    Kotani, Akio; Matsuda, Yasuhiro H; Nojiri, Hiroyuki

    2009-01-01

    X-ray magnetic circular dichroism(XMCD) spectra at the L 2,3 edges of mixed-valence rare-earth compounds in high magnetic fields are studied both theoretically and experimentally. The theoretical study is based on a new framework proposed recently by Kotani. The Zeeman splitting of 4f states, the mixed-valence character of 4f states, and the 4f-5d exchange interaction are incorporated into a single impurity Anderson model. New XMCD experiments in high magnetic fields up to 40 T are carried out for the mixed-valence compounds EuNi 2 (Si 0.18 Ge 0.82 ) 2 and YbInCu 4 by using a miniature pulsed magnet, which was developed recently by Matsuda et al. The XMCD data are taken at 5 K by transmission measurements for incident X-rays with ± helicities at BL39XU in SPring-8. After giving a survey on recent developments in the theory of XMCD spectra for mixed-valence Ce and Yb compounds, we calculate the XMCD spectra of YbInCu 4 at the field-induced valence transition around 32 T by applying the recent theoretical framework and by newly introducing at 32 T a discontinuous change in the Yb 4f level and that in the hybridization strength between the Yb 4f and conduction electrons. The calculated results are compared with the experimental ones.

  3. Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials

    Energy Technology Data Exchange (ETDEWEB)

    Verma, Prakash; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu [Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States)

    2016-07-21

    Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

  4. Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials.

    Science.gov (United States)

    Verma, Prakash; Bartlett, Rodney J

    2016-07-21

    Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

  5. Photobleaching Response of Different Sources of Chromophoric Dissolved Organic Matter Exposed to Natural Solar Radiation Using Absorption and Excitation?Emission Matrix Spectra

    OpenAIRE

    Zhang, Yunlin; Liu, Xiaohan; Osburn, Christopher L.; Wang, Mingzhu; Qin, Boqiang; Zhou, Yongqiang

    2013-01-01

    CDOM biogeochemical cycle is driven by several physical and biological processes such as river input, biogeneration and photobleaching that act as primary sinks and sources of CDOM. Watershed-derived allochthonous (WDA) and phytoplankton-derived autochthonous (PDA) CDOM were exposed to 9 days of natural solar radiation to assess the photobleaching response of different CDOM sources, using absorption and fluorescence (excitation-emission matrix) spectroscopy. Our results showed a marked decrea...

  6. Variations in the spectral values of specific absorption of phytoplankton

    Digital Repository Service at National Institute of Oceanography (India)

    Sathyendranath, S.; Lazzara, L.; Prieur, L.

    Absorption spectra of laboratory cultures of eight species of phytoplankton were studied. These spectra, normalized per unit of chlorophyll a concentration (specific absorption) show variability in magnitude and spectral form. Specific absorption...

  7. High-resolution Al L2,3-edge x-ray absorption near edge structure spectra of Al-containing crystals and glasses: coordination number and bonding information from edge components

    International Nuclear Information System (INIS)

    Weigel, C; Calas, G; Cormier, L; Galoisy, L; Henderson, G S

    2008-01-01

    High-resolution Al L 2,3 -edge x-ray absorption near edge structure (XANES) spectra have been measured in selected materials containing aluminium in 4-, 5- and 6-coordination. A shift of 1.5 eV is observed between the onset of [4] Al and [6] Al L 2,3 -edge XANES, in agreement with the magnitude of the shift observed at the Al K-edge. The differences in the position and shape of low-energy components of Al L 2,3 -edge XANES spectra provide a unique fingerprint of the geometry of the Al site and of the nature of Al-O chemical bond. The high resolution allows the calculation of electronic parameters such as the spin-orbit coupling and exchange energy using intermediate coupling theory. The electron-hole exchange energy decreases in tetrahedral as compared to octahedral symmetry, in relation with the increased screening of the core hole in the former. Al L 2,3 -edge XANES spectra confirm a major structural difference between glassy and crystalline NaAlSi 2 O 6 , with Al in 4- and 6-coordination, respectively, Al coordination remaining unchanged in NaAl 1-x Fe x Si 2 O 6 glasses, as Fe is substituted for Al

  8. Measure of total nuclear absorption cross sections of photons in the Δ (1232) range. Studied nucleus 12C and 208Pb

    International Nuclear Information System (INIS)

    Ghedira, Lotfi

    1984-01-01

    We present a new determination of the nuclear total photoabsorption cross section, on carbon and lead in the Δ 33 resonance region: 133 MeV ≤ E γ ≤ 531 MeV. The principle of the experimental method is the measurement of the hadronic products emitted during the absorption process. We used the Saclay tagged photon beam obtained by flight annihilation of positrons. The reaction target was placed inside a cylindrical Nal scintillator, covering 93 pc of 4π. A set of plastic scintillators covered the inside of the detector in order to determine the charge multiplicity of the hadronic events. The very large efficiency of this detector allowed the detection of 70 to 80 pc of the total number of hadronic events, so that the uncertainties induced by the extrapolation of the undetected part of the cross section are small. The total hadronic cross section was found to be close to 400 μb/ nucleon at the maximum for both C and Pb. In addition to the total cross section we give values for a few partial cross sections. Previous experimental work as well as theoretical predictions are compared to our results. (author) [fr

  9. Portable ultrahigh-vacuum sample storage system for polarization-dependent total-reflection fluorescence x-ray absorption fine structure spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Yoshihide, E-mail: e0827@mosk.tytlabs.co.jp; Nishimura, Yusaku F.; Suzuki, Ryo; Beniya, Atsushi; Isomura, Noritake [Toyota Central R& D Labs., Inc., Yokomichi 41-1, Nagakute, Aichi 480-1192 (Japan); Uehara, Hiromitsu; Asakura, Kiyotaka; Takakusagi, Satoru [Catalysis Research Center, Hokkaido University, Kita 21-10, Sapporo, Hokkaido 001-0021 (Japan); Nimura, Tomoyuki [AVC Co., Ltd., Inada 1450-6, Hitachinaka, Ibaraki 312-0061 (Japan)

    2016-03-15

    A portable ultrahigh-vacuum sample storage system was designed and built to investigate the detailed geometric structures of mass-selected metal clusters on oxide substrates by polarization-dependent total-reflection fluorescence x-ray absorption fine structure spectroscopy (PTRF-XAFS). This ultrahigh-vacuum (UHV) sample storage system provides the handover of samples between two different sample manipulating systems. The sample storage system is adaptable for public transportation, facilitating experiments using air-sensitive samples in synchrotron radiation or other quantum beam facilities. The samples were transferred by the developed portable UHV transfer system via a public transportation at a distance over 400 km. The performance of the transfer system was demonstrated by a successful PTRF-XAFS study of Pt{sub 4} clusters deposited on a TiO{sub 2}(110) surface.

  10. Atmospheric lifetimes, infrared absorption spectra, radiative forcings and global warming potentials of NF3 and CF3CF2Cl (CFC-115

    Directory of Open Access Journals (Sweden)

    A. Totterdill

    2016-09-01

    Full Text Available Fluorinated compounds such as NF3 and C2F5Cl (CFC-115 are characterised by very large global warming potentials (GWPs, which result from extremely long atmospheric lifetimes and strong infrared absorptions in the atmospheric window. In this study we have experimentally determined the infrared absorption cross sections of NF3 and CFC-115, calculated the radiative forcing and efficiency using two radiative transfer models and identified the effect of clouds and stratospheric adjustment. The infrared cross sections are within 10 % of previous measurements for CFC-115 but are found to be somewhat larger than previous estimates for NF3, leading to a radiative efficiency for NF3 that is 25 % larger than that quoted in the Intergovernmental Panel on Climate Change Fifth Assessment Report. A whole atmosphere chemistry–climate model was used to determine the atmospheric lifetimes of NF3 and CFC-115 to be (509 ± 21 years and (492 ± 22 years, respectively. The GWPs for NF3 are estimated to be 15 600, 19 700 and 19 700 over 20, 100 and 500 years, respectively. Similarly, the GWPs for CFC-115 are 6030, 7570 and 7480 over 20, 100 and 500 years, respectively.

  11. The COS/UVES absorption survey of the Magellanic stream. III. Ionization, total mass, and inflow rate onto the Milky Way

    International Nuclear Information System (INIS)

    Fox, Andrew J.; Thom, Christopher; Tumlinson, Jason; Ely, Justin; Kumari, Nimisha; Wakker, Bart P.; Hernandez, Audra K.; Haffner, L. Matthew; Barger, Kathleen A.; Lehner, Nicolas; Howk, J. Christopher; Richter, Philipp; Bland-Hawthorn, Joss; Charlton, Jane C.; Westmeier, Tobias; Misawa, Toru; Rodriguez-Hidalgo, Paola

    2014-01-01

    Dynamic interactions between the two Magellanic Clouds have flung large quantities of gas into the halo of the Milky Way. The result is a spectacular arrangement of gaseous structures, including the Magellanic Stream, the Magellanic Bridge, and the Leading Arm (collectively referred to as the Magellanic System). In this third paper of a series studying the Magellanic gas in absorption, we analyze the gas ionization level using a sample of 69 Hubble Space Telescope/Cosmic Origins Spectrograph sightlines that pass through or within 30° of the 21 cm emitting regions. We find that 81% (56/69) of the sightlines show UV absorption at Magellanic velocities, indicating that the total cross-section of the Magellanic System is ≈11,000 deg 2 , or around one-quarter of the entire sky. Using observations of the Si III/Si II ratio together with Cloudy photoionization modeling, we calculate the total gas mass (atomic plus ionized) of the Magellanic System to be ≈2.0 × 10 9 M ☉ (d/55 kpc) 2 , with the ionized gas contributing around three times as much mass as the atomic gas. This is larger than the current-day interstellar H I mass of both Magellanic Clouds combined, indicating that they have lost most of their initial gas mass. If the gas in the Magellanic System survives to reach the Galactic disk over its inflow time of ∼0.5-1.0 Gyr, it will represent an average inflow rate of ∼3.7-6.7 M ☉ yr –1 , potentially raising the Galactic star formation rate. However, multiple signs of an evaporative interaction with the hot Galactic corona indicate that the Magellanic gas may not survive its journey to the disk fully intact and will instead add material to (and cool) the corona.

  12. The COS/UVES absorption survey of the Magellanic stream. III. Ionization, total mass, and inflow rate onto the Milky Way

    Energy Technology Data Exchange (ETDEWEB)

    Fox, Andrew J.; Thom, Christopher; Tumlinson, Jason; Ely, Justin; Kumari, Nimisha [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Wakker, Bart P.; Hernandez, Audra K.; Haffner, L. Matthew [Department of Astronomy, University of Wisconsin-Madison, 475 North Charter Street, Madison, WI 53706 (United States); Barger, Kathleen A.; Lehner, Nicolas; Howk, J. Christopher [Department of Physics, University of Notre Dame, 225 Nieuwland Science Hall, Notre Dame, IN 46556 (United States); Richter, Philipp [Institut für Physik und Astronomie, Universität Potsdam, Haus 28, Karl-Liebknecht-Strasse 24/25, D-14476, Potsdam (Germany); Bland-Hawthorn, Joss [Institute of Astronomy, School of Physics, University of Sydney, Sydney, NSW 2006 (Australia); Charlton, Jane C. [Department of Astronomy and Astrophysics, Pennsylvania State University, University Park, PA 16802 (United States); Westmeier, Tobias [ICRAR, The University of Western Australia, 35 Stirling Highway, Crawley, WA 6009 (Australia); Misawa, Toru [School of General Education, Shinshu University, 3-1-1 Asahi, Matsumoto, Nagano 390-8621 (Japan); Rodriguez-Hidalgo, Paola, E-mail: afox@stsci.edu [Department of Physics and Astronomy, York University, 4700 Keele Street, Toronto, ON M3J 1P3 (Canada)

    2014-06-01

    Dynamic interactions between the two Magellanic Clouds have flung large quantities of gas into the halo of the Milky Way. The result is a spectacular arrangement of gaseous structures, including the Magellanic Stream, the Magellanic Bridge, and the Leading Arm (collectively referred to as the Magellanic System). In this third paper of a series studying the Magellanic gas in absorption, we analyze the gas ionization level using a sample of 69 Hubble Space Telescope/Cosmic Origins Spectrograph sightlines that pass through or within 30° of the 21 cm emitting regions. We find that 81% (56/69) of the sightlines show UV absorption at Magellanic velocities, indicating that the total cross-section of the Magellanic System is ≈11,000 deg{sup 2}, or around one-quarter of the entire sky. Using observations of the Si III/Si II ratio together with Cloudy photoionization modeling, we calculate the total gas mass (atomic plus ionized) of the Magellanic System to be ≈2.0 × 10{sup 9} M {sub ☉} (d/55 kpc){sup 2}, with the ionized gas contributing around three times as much mass as the atomic gas. This is larger than the current-day interstellar H I mass of both Magellanic Clouds combined, indicating that they have lost most of their initial gas mass. If the gas in the Magellanic System survives to reach the Galactic disk over its inflow time of ∼0.5-1.0 Gyr, it will represent an average inflow rate of ∼3.7-6.7 M {sub ☉} yr{sup –1}, potentially raising the Galactic star formation rate. However, multiple signs of an evaporative interaction with the hot Galactic corona indicate that the Magellanic gas may not survive its journey to the disk fully intact and will instead add material to (and cool) the corona.

  13. The effects of a ration change from a total mixed ration to pasture on rumen fermentation, volatile fatty acid absorption characteristics, and morphology of dairy cows.

    Science.gov (United States)

    Schären, M; Seyfang, G M; Steingass, H; Dieho, K; Dijkstra, J; Hüther, L; Frahm, J; Beineke, A; von Soosten, D; Meyer, U; Breves, G; Dänicke, S

    2016-05-01

    To investigate the effect of the change from a concentrate and silage-based ration (total mixed ration, TMR) to a pasture-based ration, a 10-wk trial (wk 1-10) was performed, including 10 rumen- and duodenum-fistulated German Holstein dairy cows (182±24 d in milk, 23.5±3.5kg of milk/d; mean ± standard deviation). The cows were divided in either a pasture group (PG, n=5) or a confinement group (CG, n=5). The CG stayed on a TMR-based ration (35% corn silage, 35% grass silage, 30% concentrate; dry matter basis), whereas the PG was gradually transitioned from a TMR to a pasture-based ration (wk 1: TMR only; wk 2: 3 h/d on pasture wk 3 and 4: 12 h/d on pasture wk 5-10: pasture only). Ruminal pH, volatile fatty acids (VFA), NH3-N, and lipopolysaccharide (LPS) concentrations were measured in rumen fluid samples collected medially and ventrally on a weekly basis. Ruminal pH was continuously recorded during 1 to 4 consecutive days each week using ruminal pH measuring devices. In wk 1, 5, and 10, rumen contents were evacuated and weighed, papillae were collected from 3 locations in the rumen, and subsequently a VFA absorption test was performed. In the PG, mean rumen pH and molar acetate proportions decreased, and molar butyrate proportions increased continuously over the course of the trial, which can most likely be ascribed to an increased intake of rapidly fermentable carbohydrates. During the first weeks on a full grazing ration (wk 5-7), variation of rumen pH decreased, and in wk 5 a lower rumen content, papillae surface area, and potential for VFA absorption were observed. In wk 8 to 10, variation of rumen pH and total VFA concentrations increased again, and acetate/propionate ratio decreased. In wk-10 rumen content, papillae area and VFA absorption characteristics similar to initial levels were observed. Although continuous rumen pH assessments and LPS concentrations did not reveal an increased risk for subacute rumen acidosis (SARA) during the adaption period

  14. Characterization of atmospheric aerosols using Synchroton radiation total reflection X-ray fluorescence and Fe K-edge total reflection X-ray fluorescence-X-ray absorption near-edge structure

    Energy Technology Data Exchange (ETDEWEB)

    Fittschen, U.E.A. [Department of Chemistry, University of Hamburg, Martin-Luther-King-Platz 6, 20146 Hamburg (Germany)], E-mail: ursula.fittschen@chemie.uni-hamburg.de; Meirer, F. [Atominstitut, Vienna University of Technology, Stadionallee 2, 1020 Wien (Austria)], E-mail: fmeirer@ati.ac.at; Streli, C. [Atominstitut, Vienna University of Technology, Stadionallee 2, 1020 Wien (Austria)], E-mail: streli@ati.ac.at; Wobrauschek, P. [Atominstitut, Vienna University of Technology, Stadionallee 2, 1020 Wien (Austria)], E-mail: wobi@ati.ac.at; Thiele, J. [Department of Chemistry, University of Hamburg, Martin-Luther-King-Platz 6, 20146 Hamburg (Germany)], E-mail: Julian.Thiele@gmx.de; Falkenberg, G. [Hamburger Synchrotronstrahlungslabor at Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22603 Hamburg (Germany)], E-mail: falkenbe@mail.desy.de; Pepponi, G. [ITC-irst, Via Sommarive 18, 38050 Povo (Trento) (Italy)], E-mail: pepponi@itc.it

    2008-12-15

    In this study a new procedure using Synchrotron total reflection X-ray fluorescence (SR-TXRF) to characterize elemental amounts in atmospheric aerosols down to particle sizes of 0.015 um is presented. The procedure was thoroughly evaluated regarding bounce off effects and blank values. Additionally the potential of total reflection X-ray fluorescence-X-ray absorption near edge structure (SR-TXRF-XANES) for speciation of FeII/III down to amounts of 34 pg in aerosols which were collected for 1 h is shown. The aerosols were collected in the city of Hamburg with a low pressure Berner impactor on Si carriers covered with silicone over time periods of 60 and 20 min each. The particles were collected in four and ten size fractions of 10.0-8.0 {mu}m, 8.0-2.0 {mu}m, 2.0-0.13 {mu}m 0.13-0.015 {mu}m (aerodynamic particle size) and 15-30 nm, 30-60 nm, 60-130 nm, 130-250 nm, 250-500 nm, 0.5-1 {mu}m, 1-2 {mu}m, 2-4 {mu}m, 4-8 {mu}m, 8-16 {mu}m. Prior to the sampling 'bounce off' effects on Silicone and Vaseline coated Si carriers were studied with total reflection X-ray fluorescence. According to the results silicone coated carriers were chosen for the analysis. Additionally, blank levels originating from the sampling device and the calibration procedure were studied. Blank levels of Fe corresponded to 1-10% of Fe in the aerosol samples. Blank levels stemming from the internal standard were found to be negligible. The results from the Synchroton radiation total reflection X-ray fluorescence analysis of the aerosols showed that 20 min of sampling time gave still enough sample material for elemental determination of most elements. For the determination of the oxidation state of Fe in the aerosols different Fe salts were prepared as a reference from suspensions in isopropanol. The results from the Fe K-edge Synchroton radiation total reflection X-ray fluorescence-X-ray absorption near-edge structure analysis of the aerosol samples showed that mainly Fe(III) was present in

  15. Characterization of atmospheric aerosols using Synchroton radiation total reflection X-ray fluorescence and Fe K-edge total reflection X-ray fluorescence-X-ray absorption near-edge structure

    International Nuclear Information System (INIS)

    Fittschen, U.E.A.; Meirer, F.; Streli, C.; Wobrauschek, P.; Thiele, J.; Falkenberg, G.; Pepponi, G.

    2008-01-01

    In this study a new procedure using Synchrotron total reflection X-ray fluorescence (SR-TXRF) to characterize elemental amounts in atmospheric aerosols down to particle sizes of 0.015 um is presented. The procedure was thoroughly evaluated regarding bounce off effects and blank values. Additionally the potential of total reflection X-ray fluorescence-X-ray absorption near edge structure (SR-TXRF-XANES) for speciation of FeII/III down to amounts of 34 pg in aerosols which were collected for 1 h is shown. The aerosols were collected in the city of Hamburg with a low pressure Berner impactor on Si carriers covered with silicone over time periods of 60 and 20 min each. The particles were collected in four and ten size fractions of 10.0-8.0 μm, 8.0-2.0 μm, 2.0-0.13 μm 0.13-0.015 μm (aerodynamic particle size) and 15-30 nm, 30-60 nm, 60-130 nm, 130-250 nm, 250-500 nm, 0.5-1 μm, 1-2 μm, 2-4 μm, 4-8 μm, 8-16 μm. Prior to the sampling 'bounce off' effects on Silicone and Vaseline coated Si carriers were studied with total reflection X-ray fluorescence. According to the results silicone coated carriers were chosen for the analysis. Additionally, blank levels originating from the sampling device and the calibration procedure were studied. Blank levels of Fe corresponded to 1-10% of Fe in the aerosol samples. Blank levels stemming from the internal standard were found to be negligible. The results from the Synchroton radiation total reflection X-ray fluorescence analysis of the aerosols showed that 20 min of sampling time gave still enough sample material for elemental determination of most elements. For the determination of the oxidation state of Fe in the aerosols different Fe salts were prepared as a reference from suspensions in isopropanol. The results from the Fe K-edge Synchroton radiation total reflection X-ray fluorescence-X-ray absorption near-edge structure analysis of the aerosol samples showed that mainly Fe(III) was present in all particle size fractions

  16. Experimental and theoretical studies of the VUV emission and absorption spectra of H{sub 2}, HD and D{sub 2} molecules; Etude experimentale et theorique des spectres d'emission et d'absorption VUV des molecules H{sub 2}, D{sub 2} et HD

    Energy Technology Data Exchange (ETDEWEB)

    Roudjane, M

    2007-12-15

    The aim of this thesis is to carry out an experimental study of the absorption and emission spectra of the D{sub 2} and HD isotopes, with high resolution, in the VUV domain and to supplement it by a theoretical study of the excited electronic states involved in the observed transitions. The emission spectra of HD and D{sub 2} are produced by Penning discharge source operating under low pressure and are recorded in the spectral range 78 - 170 nm. The recorded spectra contains more than 20.000 lines. The analysis of the spectrum consists in identifying and assigning the lines to the electronic transitions between energy levels of the molecule. The present analysis is based on our theoretical calculations of the ro-vibrational energy levels of the excited electronic states and the transition probabilities from these states towards the energy levels of the fundamental state. The theoretical results are obtained by resolving the coupled equations between the excited electronic states B{sup 1}{sigma}{sub u}{sup 1}, B'{sup 1}{sigma}{sub u}{sup 1}, C{sup 1}{pi}{sub u}{sup 1} and D{sup 1}{pi}{sub u}{sup 1}, taking into account the nonadiabatic couplings between these states, and they are obtained in the adiabatic approximation for the excited electronic states B''B-bar{sup 1}{sigma}{sub u}{sup +}, D'{sup 1}{pi}{sub u}{sup 1} and D''{sup 1}{pi}{sub u}{sup 1}. The equations are resolved using a modern method based on the discretization variables representation method. In addition, we have carried out a study of the absorption spectra of the HD and D{sub 2} molecules.

  17. Absorption spectra between 0.8 {mu} and 30 {mu} of mixtures of H{sub 2}O - D{sub 2}O in the liquid state; Le spectre d'absorption des melanges H{sub 2}O-D{sub 2}O a l'etat liquide entre 0,8 et 30 {mu}

    Energy Technology Data Exchange (ETDEWEB)

    Ceccaldi, M; Goldman, M; Roth, E [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1958-07-01

    There has been very little work carried out recently on the absorption bands of H{sub 2}O, HDO and D{sub 2}O in the liquid state. We have established the spectra of these molecules in between 0.8 and 30 p. The table of absorption bands of the molecules HDO and D{sub 2}O for which all the bands corresponding to those for H{sub 2}O had not been established has been completed. We have sought a convenient method of representing the variations in optical density of certain HDO bands as a function of the concentration of heavy water in the mixtures studied. (author) [French] Il y a peu de travaux recents sur les bandes d'absorption de H{sub 2}O, HDO et D{sub 2}O a l'etat liquide. Nous avons releve les spectres de ces molecules entre 0,8 et 30 p. Le tableau des bandes d'absorption des molecules HDO et D{sub 2}O, pour lesquelles le releve de toutes les bandes correspondantes a celles de H{sub 2}O n'etait pas encore effectue, a ete complete. Nous avons cherche des modes de representation commodes des variations de densite optique de certaines bandes de HDO en fonction de la teneur en eau lourde des melanges etudies. (auteur)

  18. Opacity of iron, nickel, and copper plasmas in the x-ray wavelength range: Theoretical interpretation of 2p-3d absorption spectra

    International Nuclear Information System (INIS)

    Blenski, T.; Loisel, G.; Poirier, M.; Thais, F.; Arnault, P.; Caillaud, T.; Fariaut, J.; Gilleron, F.; Pain, J.-C.; Porcherot, Q.; Reverdin, C.; Silvert, V.; Villette, B.; Bastiani-Ceccotti, S.; Turck-Chieze, S.; Foelsner, W.; Gaufridy de Dortan, F. de

    2011-01-01

    This paper deals with theoretical studies on the 2p-3d absorption in iron, nickel, and copper plasmas related to LULI2000 (Laboratoire pour l'Utilisation des Lasers Intenses, 2000J facility) measurements in which target temperatures were of the order of 20 eV and plasma densities were in the range 0.004-0.01 g/cm 3 . The radiatively heated targets were close to local thermodynamic equilibrium (LTE). The structure of 2p-3d transitions has been studied with the help of the statistical superconfiguration opacity code sco and with the fine-structure atomic physics codes hullac and fac. A new mixed version of the sco code allowing one to treat part of the configurations by detailed calculation based on the Cowan's code rcg has been also used in these comparisons. Special attention was paid to comparisons between theory and experiment concerning the term features which cannot be reproduced by sco. The differences in the spin-orbit splitting and the statistical (thermal) broadening of the 2p-3d transitions have been investigated as a function of the atomic number Z. It appears that at the conditions of the experiment the role of the term and configuration broadening was different in the three analyzed elements, this broadening being sensitive to the atomic number. Some effects of the temperature gradients and possible non-LTE effects have been studied with the help of the radiative-collisional code scric. The sensitivity of the 2p-3d structures with respect to temperature and density in medium-Z plasmas may be helpful for diagnostics of LTE plasmas especially in future experiments on the Δn=0 absorption in medium-Z plasmas for astrophysical applications.

  19. Ab Initio Potential Energy Surfaces for Both the Ground (X̃1A′ and Excited (A∼1A′′ Electronic States of HSiBr and the Absorption and Emission Spectra of HSiBr/DSiBr

    Directory of Open Access Journals (Sweden)

    Anyang Li

    2012-01-01

    Full Text Available Ab initio potential energy surfaces for the ground (X̃1A′ and excited (A˜A′′1 electronic states of HSiBr were obtained by using the single and double excitation coupled-cluster theory with a noniterative perturbation treatment of triple excitations and the multireference configuration interaction with Davidson correction, respectively, employing an augmented correlation-consistent polarized valence quadruple zeta basis set. The calculated vibrational energy levels of HSiBr and DSiBr of the ground and excited electronic states are in excellent agreement with the available experimental band origins. In addition, the absorption and emission spectra of HSiBr and DSiBr were calculated using an efficient single Lanczos propagation method and are in good agreement with the available experimental observations.

  20. Determination of total arsenic and arsenic(III) in phosphate fertilizers by hydride generation atomic absorption spectrometry after ultrasound-assisted extraction based on a control acid media.

    Science.gov (United States)

    Rezende, Helen Cristine; Coelho, Nivia Maria Melo

    2014-01-01

    An ultrasound-assisted extraction procedure was developed for determination of inorganic arsenic (As) in phosphate fertilizer by hydride generation atomic absorption spectrometry. The variables that affect the hydride generation step were optimized, including the reducer, acid, sample flow rate, and concentrations of the acid and reducer. The determination of As(lll) was performed through the simple control of solution pH with a 0.5 M citric acid-sodium citrate buffer solution at pH 4.5, and total As was determined after a pre-reduction reaction with 1.0% (w/v) thiourea. Ultrasound-assisted acid extraction was performed, and the parameters sonication time and acid and Triton X-114 concentrations were optimized using a 23 factorial design and central composite design. LODs for As(lll) and total As were 0.029 and 0.022 microg/L, respectively. The accuracy of the method was confirmed with certified reference materials. The method was successfully applied in the determination of inorganic As in phosphate fertilizer samples.

  1. Physical aspects of relaxation and shake-up effects in XPS and core →2π* absorption spectra of CO chemisorbed on Ni (111)

    International Nuclear Information System (INIS)

    Gumhalter, B.

    1985-07-01

    The physical origin of the peculiar relaxation shifts and spectral shapes appearing in x-ray induced core-to-valence excitation and core level photoemission spectra of CO chemisorbed on Ni(111) are discussed and interpreted within a unique framework. Within the model presented the electronic transitions in core-to-valence excitation spectroscopy and XPS are shown to give rise to drastic electronic rearrangements within the adsorption system and to the charge shake-up in the CO 2π* derived resonance partly filled via the backdonation mechanism. Such singular relaxation processes, common to both spectroscopies, are closely related and can be treated on the same footing. This makes possible to establish unique relaxation shifts and spectral characteristics for two seemingly different experimental situations. The use of this formalism in analysing the experimental data enables one to estimate and distinguish between the extra-adsorbate (image or nonbonding) and intra-adsorbate (chemically induced) screening of the core holes created either by x-ray induced core-to-valence electronic transitions or core level photoionization in CO/Ni(111). (author)

  2. Erratum: "Photoionization Modeling of Oxygen K Absorption in the Interstellar Medium, the Chandra Grating Spectra of XTE J1817-330" (2013, Apj, 768, 60)

    Science.gov (United States)

    Gatuzz, E.; Garcia, J.; Mendoza, C.; Kallman, Timothy R.; Witthoeft, Michael C.; Lohfink, A.; Bautista, M. A.; Palmeri, P.; Quinet, P.

    2013-01-01

    In the published version of this paper, there are some minor inaccuracies in the absorption-line wavelengths listed in Table 4 as a result of a faulty reduction procedure of the Obs6615 spectrum. The shifts have been detected in a comparison with the wavelengths listed for this spectrum in the Chandra Transmission Grating Catalog and Archive (TGCat8). They are due to incorrect centroid positions of the zero-order image in both reductions as determined by the tgdetect utility which, when disentangled, yield the improved line positions of the amended Table 4 given below. It must also be pointed out that other quantitative findings of the original paper: 1. Table 5, p. 9: the column density (NH), ionization parameter, oxygen abundance of the warmabs model and the normalization and photon index of the power-law model; 2. Table 6, p. 9: the hydrogen column density of the warmabs fit; 3. Table 7, p. 9: the present oxygen equivalent widths of XTE J1817-330; and 4. Table 8, p. 10: the present oxygen column densities of XTE J1817-330 derived from both the curve of growth and warmabs model fit have been revised in the new light and are, within the estimated uncertainty ranges, in good accord with the new rendering.

  3. Power and polarization dependences of ultra-narrow electromagnetically induced absorption (EIA) spectra of 85 Rb atoms in degenerate two-level system

    Science.gov (United States)

    Qureshi, Muhammad Mohsin; Rehman, Hafeez Ur; Noh, Heung-Ryoul; Kim, Jin-Tae

    2016-05-01

    We have investigated ultra-narrow EIA spectral features with respect to variations of polarizations and powers of pump laser beam in a degenerate two-level system of the transition of 85 Rb D2 transition line. Polarizations of the probe laser beam in two separate experiments were fixed at right circular and horizontal linear polarizations, respectively while the polarizations of the pump lasers were varied from initial polarizations same as the probe laser beams to orthogonal to probe polarizations. One homemade laser combined with AOMs was used to the pump and probe laser beams instead of two different lasers to overcome broad linewidths of the homemade lasers. Theoretically, probe absorption coefficients have been calculated from optical Bloch equations of the degenerate two level system prepared by a pump laser beam. In the case of the circular polarization, EIA signal was obtained as expected theoretically although both pump and probe beams have same polarization. The EIA signal become smaller as power increases and polarizations of the pump and probe beams were same. When the polarization of the pump beam was linear polarization, maximum EIA signal was obtained theoretically and experimentally. Experimental EIA spectral shapes with respect to variations of the pump beam polarization shows similar trends as the theoretical results.

  4. Narrative absorption

    DEFF Research Database (Denmark)

    Narrative Absorption brings together research from the social sciences and Humanities to solve a number of mysteries: Most of us will have had those moments, of being totally absorbed in a book, a movie, or computer game. Typically we do not have any idea about how we ended up in such a state. No...

  5. Method Performance of Total Mercury (Hg) Testing in the Biological Samples by Using Cold Vapour Atomic Absorption Spectrophotometer (CV-AAS)

    International Nuclear Information System (INIS)

    Susanna TS; Samin

    2007-01-01

    Method performance (validation) of total mercury (Hg) testing in the biological samples by using cold vapour atomic absorption spectrophotometer (CV-AAS) has been done. The objective of this research is to know the method performance of CV-AAS as one of points for the accreditation testing of laboratory according IS0/IEC 17025-2005. The method performance covering limit of detection (LOD), accuracy, precision and bias. As a standard material used SRM Oyster Tissue 15660 from Winopal Forshung Germany, whereas the biological samples were human hair. In principle of mercury testing for solid samples using CV-AAS is dissolving this sample and standard with 10 mL HNO 3 supra pure into a closed quartz tube and heating at 150 °C for 4 hours. The concentration of mercury in each samples was determined at the condition of operation were stirring time (T 1 ) 70 seconds, delay time (T 2 ) 15 seconds, heating time (T 3 ) 13 seconds and cooling time (T 4 ) of 25 seconds. Mercury ion in samples are reduced with SnCl 2 10 % in H 2 SO 4 20 %, and then the vapour of mercury from reduction is passed in NaOH 20 % solution and aquatridest. The result of method performance were: limit of detection (LOD) = 0.085 ng, accuracy 99.70 %, precision (RSD) = 1.64 % and bias = 0.30 %. From the validation result showed that the content of mercury total was in the range of certified values. The total mercury content (Hg) in human hair were varied from 406.93 - 699.07 ppb. (author)

  6. Fluence measurements applied to 5-20 MeV/amu ion beam dosimetry by simultaneous use of a total-absorption calorimeter and a Faraday cup

    CERN Document Server

    Kojima, T; Takizawa, H; Tachibana, H; Tanaka, R

    1998-01-01

    A Faraday cup was fabricated for measuring the beam current of a few tens MeV/amu ion beams of the TIARA AVF cyclotron. It has been applied as a beam monitor for studying the characteristics of film dosimeters that are well-established for high doses of sup 6 sup 0 Co gamma-rays and 1 to 10 MeV electrons. A total absorption calorimeter designed to measure energy fluence has also been tested for estimating the uncertainty in fluence measurement of 5-20 MeV/amu ion beams, by simultaneous use of the calorimeter and the Faraday cup in a broad uniform fluence field. The estimated fluence was evaluated on the basis of nominal particle energy values derived from the cyclotron acceleration parameters. The average ratio of the measured fluence values to the estimated values is 1.024, and the average precision is within +-2% at a 68% confidence level, for most of the ion beams with a range of kinetic energy per nucleon, 5-20 MeV/amu, at an integrated charge above 5 nC/cm sup 2.

  7. Copper doped TiO2 nanoparticles characterized by X-ray absorption spectroscopy, total scattering, and powder diffraction--a benchmark structure-property study.

    Science.gov (United States)

    Lock, Nina; Jensen, Ellen M L; Mi, Jianli; Mamakhel, Aref; Norén, Katarina; Qingbo, Meng; Iversen, Bo B

    2013-07-14

    Metal functionalized nanoparticles potentially have improved properties e.g. in catalytic applications, but their precise structures are often very challenging to determine. Here we report a structural benchmark study based on tetragonal anatase TiO2 nanoparticles containing 0-2 wt% copper. The particles were synthesized by continuous flow synthesis under supercritical water-isopropanol conditions. Size determination using synchrotron PXRD, TEM, and X-ray total scattering reveals 5-7 nm monodisperse particles. The precise dopant structure and thermal stability of the highly crystalline powders were characterized by X-ray absorption spectroscopy and multi-temperature synchrotron PXRD (300-1000 K). The combined evidence reveals that copper is present as a dopant on the particle surfaces, most likely in an amorphous oxide or hydroxide shell. UV-VIS spectroscopy shows that copper presence at concentrations higher than 0.3 wt% lowers the band gap energy. The particles are unaffected by heating to 600 K, while growth and partial transformation to rutile TiO2 occur at higher temperatures. Anisotropic unit cell behavior of anatase is observed as a consequence of the particle growth (a decreases and c increases).

  8. Prophylactic Neuroprotection of Total Glucosides of Paeoniae Radix Alba against Semen Strychni-Induced Neurotoxicity in Rats: Suppressing Oxidative Stress and Reducing the Absorption of Toxic Components.

    Science.gov (United States)

    Li, Shujuan; Chu, Yanjie; Zhang, Ruowen; Sun, Linjia; Chen, Xiaohui

    2018-04-20

    Strychnos alkaloids (SAs) are the main toxic constituents in Semen Strychni, a traditional Chinese medicine, which is known for its fatal neurotoxicity. Hence, the present study was carried out to evaluate the neurotoxicity induced by SAs and the pre-protective effects of the total glucosides of Paeoniae Radix Alba (TGP). An SA brain damage model was firstly established. The neurotoxicity induced by SAs and the pre-protective effects of TGP were confirmed by physical and behavioral testing, biochemical assay, and histological examination. Then, a liquid chromatography-tandem mass spectrometry method was developed and validated to investigate the time-course change and distribution of strychnine and brucine (two main SAs) in the brain after oral SA administration with or without TGP pretreatment. Biochemical analysis results indicated that TGP could ameliorate the oxidative stress status caused by SAs. Time-course change and distribution studies demonstrated that strychnine and brucine were rapidly absorbed into the brain, peaked early at 0.5 h, and were mainly located in the hippocampus and cerebellum. TGP showed a pre-protective effect against neurotoxicity by reducing the absorption of toxic alkaloids into the brain. These findings could provide beneficial information in facilitating future studies of Semen Strychni neurotoxicity and developing herbal medicines to alleviate neurotoxicity in the clinic.

  9. Prophylactic Neuroprotection of Total Glucosides of Paeoniae Radix Alba against Semen Strychni-Induced Neurotoxicity in Rats: Suppressing Oxidative Stress and Reducing the Absorption of Toxic Components

    Directory of Open Access Journals (Sweden)

    Shujuan Li

    2018-04-01

    Full Text Available Strychnos alkaloids (SAs are the main toxic constituents in Semen Strychni, a traditional Chinese medicine, which is known for its fatal neurotoxicity. Hence, the present study was carried out to evaluate the neurotoxicity induced by SAs and the pre-protective effects of the total glucosides of Paeoniae Radix Alba (TGP. An SA brain damage model was firstly established. The neurotoxicity induced by SAs and the pre-protective effects of TGP were confirmed by physical and behavioral testing, biochemical assay, and histological examination. Then, a liquid chromatography-tandem mass spectrometry method was developed and validated to investigate the time-course change and distribution of strychnine and brucine (two main SAs in the brain after oral SA administration with or without TGP pretreatment. Biochemical analysis results indicated that TGP could ameliorate the oxidative stress status caused by SAs. Time-course change and distribution studies demonstrated that strychnine and brucine were rapidly absorbed into the brain, peaked early at 0.5 h, and were mainly located in the hippocampus and cerebellum. TGP showed a pre-protective effect against neurotoxicity by reducing the absorption of toxic alkaloids into the brain. These findings could provide beneficial information in facilitating future studies of Semen Strychni neurotoxicity and developing herbal medicines to alleviate neurotoxicity in the clinic.

  10. Analysis of heavy metals and minerals elements in the turmeric using Total-Reflection X-ray Fluorescence analysis technique and Atomic Absorption Spectrometry

    International Nuclear Information System (INIS)

    Andriamisetra, V.M.Z.

    2014-01-01

    Currently, many studies demonstrate anti-cancer and anti-inflammatory benefits of turmeric. The aims of this work is to perform analysis of metals such as calcium, chromium, manganese, iron, cobalt, nickel, copper, zinc, arsenic, bromine, rubidium, strontium, cadmium and lead in the turmeric collected from various places in Madagascar. The analysis by total reflection X-ray fluorescence technique is used to determine the concentrations of heavy metals, while the atomic absorption spectrometry is used for the determination of trace elements. Analysis results show that the concentration of calcium in the turmeric is very high, its average concentration is 1025.8 mg.kg -1 . The average concentrations of manganese, of copper and of iron are respectively 44.7 mg.kg -1 ; 19.7 mg.kg -1 and 53.6 mg.kg -1 . The average concentrations of zinc, of rubidium and of strontium are respectively 17.3 mg.kg -1 ; 35.2 mg.kg -1 and 21.7 mg.kg -1 [fr

  11. Measurement of the 238U(n ,γ ) cross section up to 80 keV with the Total Absorption Calorimeter at the CERN n_TOF facility

    Science.gov (United States)

    Wright, T.; Guerrero, C.; Billowes, J.; Cano-Ott, D.; Mendoza, E.; Altstadt, S.; Andrzejewski, J.; Audouin, L.; Bécares, V.; Barbagallo, M.; Bečvář, F.; Belloni, F.; Berthoumieux, E.; Bosnar, D.; Brugger, M.; Calviño, F.; Calviani, M.; Carrapiço, C.; Cerutti, F.; Chiaveri, E.; Chin, M.; Colonna, N.; Cortés, G.; Cortés-Giraldo, M. A.; Diakaki, M.; Dietz, M.; Domingo-Pardo, C.; Durán, I.; Dzysiuk, N.; Eleftheriadis, C.; Ferrari, A.; Fraval, K.; Furman, V.; Gómez-Hornillos, M. B.; Ganesan, S.; García, A. R.; Giubrone, G.; Gonçalves, I. F.; González-Romero, E.; Goverdovski, A.; Griesmayer, E.; Gunsing, F.; Gurusamy, P.; Heftrich, T.; Hernández-Prieto, A.; Jenkins, D. G.; Jericha, E.; Käppeler, F.; Kadi, Y.; Karadimos, D.; Katabuchi, T.; Ketlerov, V.; Khryachkov, V.; Koehler, P.; Kokkoris, M.; Kroll, J.; Krtička, M.; Lampoudis, C.; Langer, C.; Leal-Cidoncha, E.; Lederer, C.; Leeb, H.; Leong, L. S.; Lerendegui-Marco, J.; Losito, R.; Manousos, A.; Marganiec, J.; Martínez, T.; Massimi, C.; Mastinu, P.; Mengoni, A.; Milazzo, P. M.; Mingrone, F.; Mirea, M.; Paradela, C.; Pavlik, A.; Perkowski, J.; Praena, J.; Quesada, J. M.; Rauscher, T.; Reifarth, R.; Riego-Perez, A.; Robles, M.; Roman, F.; Rubbia, C.; Ryan, J. A.; Sabaté-Gilarte, M.; Sarmento, R.; Saxena, A.; Schillebeeckx, P.; Schmidt, S.; Schumann, D.; Sedyshev, P.; Tagliente, G.; Tain, J. L.; Tarifeño-Saldivia, A.; Tarrío, D.; Tassan-Got, L.; Tsinganis, A.; Valenta, S.; Vannini, G.; Variale, V.; Vaz, P.; Ventura, A.; Vermeulen, M. J.; Versaci, R.; Vlachoudis, V.; Vlastou, R.; Wallner, A.; Ware, T.; Weigand, M.; Weiss, C.; Žugec, P.; n TOF Collaboration

    2017-12-01

    The radiative capture cross section of a highly pure (99.999%), 6.125(2) grams and 9.56(5)×10-4 atoms/barn areal density 238U sample has been measured with the Total Absorption Calorimeter (TAC) in the 185 m flight path at the CERN neutron time-of-flight facility n_TOF. This measurement is in response to the NEA High Priority Request list, which demands an accuracy in this cross section of less than 3% below 25 keV. These data have undergone careful background subtraction, with special care being given to the background originating from neutrons scattered by the 238U sample. Pileup and dead-time effects have been corrected for. The measured cross section covers an energy range between 0.2 eV and 80 keV, with an accuracy that varies with neutron energy, being better than 4% below 25 keV and reaching at most 6% at higher energies.

  12. Speciation of Mn(II), Mn(VII) and total manganese in water and food samples by coprecipitation-atomic absorption spectrometry combination

    International Nuclear Information System (INIS)

    Citak, Demirhan; Tuzen, Mustafa; Soylak, Mustafa

    2010-01-01

    A speciation procedure based on the coprecipitation of manganese(II) with zirconium(IV) hydroxide has been developed for the investigation of levels of manganese species. The determination of manganese levels was performed by flame atomic absorption spectrometry (FAAS). Total manganese was determined after the reduction of Mn(VII) to Mn(II) by ascorbic acid. The analytical parameters including pH, amount of zirconium(IV), sample volume, etc., were investigated for the quantitative recoveries of manganese(II). The effects of matrix ions were also examined. The recoveries for manganese(II) were in the range of 95-98%. Preconcentration factor was calculated as 50. The detection limit for the analyte ions based on 3 sigma (n = 21) was 0.75 μg L -1 for Mn(II). The relative standard deviation was found to be lower than 7%. The validation of the presented procedure was performed by analysis of certified reference material having different matrices, NIST SRM 1515 (Apple Leaves) and NIST SRM 1568a (Rice Flour). The procedure was successfully applied to natural waters and food samples.

  13. Zinc, copper and lead contents of wines. Comparison between the total concentrations by atomic absorption spectrometry and the concentrations of the free ions by polarography

    Directory of Open Access Journals (Sweden)

    J.-B. Fournier

    1998-03-01

    Full Text Available In the introduction of this article, some examples of the use of trace element data in the characterisation of viticultural produce are reminded. This paper described the determination of zinc, copper and lead by two techniques based on radically different principles. The atomic absorption spectrometry, applied after the mineralisation of the samples by wet process, allows the determination of the total element contents in wine. The polarography allows the analysis of the concentrations of these elements that are under labile chemical forms, and which are dissolved under the ionic forms Zn++, Cu++ and Pb++. The wines analysed in this study were produced from three different parcels chosen in relation to their geological qualities. The vines implanted on these parcels are strictly identical, and three fermentation techniques were applied to each lots of grapes. The results obtained shows that the copper is only under ionic form and that the temperature of the fermentation influences the total copper level in the final wine. At the opposite, there is no ion Pb++ in the samples, but a long duration of maceration increases the lead content. Concerning zinc, only the ions Zn++ are present in the wine in case of a short duration of the maceration. When this duration increases, some other chemical forms of zinc are dissolved in addition to the ions Zn++ which are instantaneously dissociated in aqueous solutions. The problem of the contamination of grapes by the materials used, the phytosanitary treatments and the atmospheric pollution is discussed. The knowledge of the proportion of a trace element that is under ionic forms is indispensable to evaluate the bio-availability of the considered element and the toxicologic risks. The advent and the expansion of the electrochemical methods is expected as an important advance in this field of research.

  14. Total calcium absorption is similar from infant formulas with and without prebiotics and exceeds that in human milk-fed infants

    Science.gov (United States)

    Our goal was to evaluate calcium absorption in infants fed a formula containing prebiotics (PF) and one without prebiotics (CF), and to compare calcium absorption from these formulas with a group of human milk-fed (HM) infants. A dual tracer stable isotope method was used to assess calcium absorptio...

  15. UV laser long-path absorption spectroscopy

    Science.gov (United States)

    Dorn, Hans-Peter; Brauers, Theo; Neuroth, Rudolf

    1994-01-01

    Long path Differential Optical Absorption Spectroscopy (DOAS) using a picosecond UV laser as a light source was developed in our institute. Tropospheric OH radicals are measured by their rotational absorption lines around 308 nm. The spectra are obtained using a high resolution spectrograph. The detection system has been improved over the formerly used optomechanical scanning device by application of a photodiode array which increased the observed spectral range by a factor of 6 and which utilizes the light much more effectively leading to a considerable reduction of the measurement time. This technique provides direct measurements of OH because the signal is given by the product of the absorption coefficient and the OH concentration along the light path according to Lambert-Beers law. No calibration is needed. Since the integrated absorption coefficient is well known the accuracy of the measurement essentially depends on the extent to which the OH absorption pattern can be detected in the spectra. No interference by self generated OH radicals in the detection lightpath has been observed. The large bandwidth (greater than 0.15 nm) and the high spectral resolution (1.5 pm) allows absolute determination of interferences by other trace gas absorptions. The measurement error is directly accessible from the absorption-signal to baseline-noise ratio in the spectra. The applicability of the method strongly depends on visibility. Elevated concentrations of aerosols lead to considerable attenuation of the laser light which reduces the S/N-ratio. In the moderately polluted air of Julich, where we performed a number of OH measurement spectra. In addition absorption features of unidentified species were frequently detected. A quantitative deconvolution even of the known species is not easy to achieve and can leave residual structures in the spectra. Thus interferences usually increase the noise and deteriorate the OH detection sensitivity. Using diode arrays for sensitive

  16. Determination of As(III) and total inorganic As in water samples using an on-line solid phase extraction and flow injection hydride generation atomic absorption spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Sigrist, Mirna, E-mail: msigrist@fiq.unl.edu.ar [Laboratorio Central, Facultad de Ingenieria Quimica, Universidad Nacional del Litoral, Santiago del Estero 2654-Piso 6, (3000) Santa Fe (Argentina); Albertengo, Antonela; Beldomenico, Horacio [Laboratorio Central, Facultad de Ingenieria Quimica, Universidad Nacional del Litoral, Santiago del Estero 2654-Piso 6, (3000) Santa Fe (Argentina); Tudino, Mabel [Laboratorio de Analisis de Trazas, Departamento de Quimica Inorganica, Analitica y Quimica Fisica/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Pabellon II, Ciudad Universitaria (1428), Buenos Aires (Argentina)

    2011-04-15

    A simple and robust on-line sequential injection system based on solid phase extraction (SPE) coupled to a flow injection hydride generation atomic absorption spectrometer (FI-HGAAS) with a heated quartz tube atomizer (QTA) was developed and optimized for the determination of As(III) in groundwater without any kind of sample pretreatment. The method was based on the selective retention of inorganic As(V) that was carried out by passing the filtered original sample through a cartridge containing a chloride-form strong anion exchanger. Thus the most toxic form, inorganic As(III), was determined fast and directly by AsH{sub 3} generation using 3.5 mol L{sup -1} HCl as carrier solution and 0.35% (m/v) NaBH{sub 4} in 0.025% NaOH as the reductant. Since the uptake of As(V) should be interfered by several anions of natural occurrence in waters, the effect of Cl{sup -}, SO{sub 4}{sup 2-}, NO{sub 3}{sup -}, HPO{sub 4}{sup 2-}, HCO{sub 3}{sup -} on retention was evaluated and discussed. The total soluble inorganic arsenic concentration was determined on aliquots of filtered samples acidified with concentrated HCl and pre-reduced with 5% KI-5% C{sub 6}H{sub 8}O{sub 6} solution. The concentration of As(V) was calculated by difference between the total soluble inorganic arsenic and As(III) concentrations. Detection limits (LODs) of 0.5 {mu}g L{sup -1} and 0.6 {mu}g L{sup -1} for As(III) and inorganic total As, respectively, were obtained for a 500 {mu}L sample volume. The obtained limits of detection allowed testing the water quality according to the national and international regulations. The analytical recovery for water samples spiked with As(III) ranged between 98% and 106%. The sampling throughput for As(III) determination was 60 samples h{sup -1}. The device for groundwater sampling was especially designed for the authors. Metallic components were avoided and the contact between the sample and the atmospheric oxygen was carried to a minimum. On-field arsenic species

  17. Determination of sub-ng g-1 levels of total inorganic arsenic and selenium in foods by hydride-generation atomic absorption spectrometry after pre-concentration.

    Science.gov (United States)

    Altunay, Nail; Gürkan, Ramazan

    2017-03-01

    A new and simple ultrasonic-assisted extraction (UAE) procedure was developed for the determination of inorganic arsenic and selenium in foods by hydride-generation atomic absorption spectrometry (HG-AAS). The various analytical variables affecting complex formation and extraction efficiency were investigated and optimised. The method is based on selective complex formation of As(III) and Se(IV) in the presence of excess As(V) and Se(VI) with toluidine red in the presence of tartaric acid at pH 4.5, and then extraction of the resulting condensation products into the micellar phase of non-ionic surfactant, polyethylene glycol dodecyl ether, Brij 35. Under optimised conditions, good linear relationships were obtained in the ranges of 4-225 and 12-400 ng l - 1 with limits of detection of 1.1 and 3.5 ng l - 1 for As(III) and Se(IV), respectively. The repeatability was better than 3.9% for both analytes (n = 10, 25 ng l - 1 ) while reproducibility ranged from 4.2% to 4.8%. The recoveries of As(III) and Se(IV) spiked at 25-100 ng l - 1 were in the range of 94.2-104.8%. After pre-concentration of a 5.0 ml sample, the sensitivity enhancement factors for As(III) and Se(IV) were 185 and 140, respectively. Accuracy was assessed by analysis of two standard reference materials (SRMs) and spiked recovery experiments. The method was successfully applied to the accurate and reliable determination of total As and total Se by HG-AAS after pre-reduction with a mixture of L-cysteine and tartaric acid. Finally, the method was shown to be rapid and sensitive, with good results for extraction, pre-concentration and determination of total As and Se contents (as As(III) and Se(IV)) from food samples.

  18. Determination of As(III) and total inorganic As in water samples using an on-line solid phase extraction and flow injection hydride generation atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Sigrist, Mirna; Albertengo, Antonela; Beldomenico, Horacio; Tudino, Mabel

    2011-01-01

    A simple and robust on-line sequential injection system based on solid phase extraction (SPE) coupled to a flow injection hydride generation atomic absorption spectrometer (FI-HGAAS) with a heated quartz tube atomizer (QTA) was developed and optimized for the determination of As(III) in groundwater without any kind of sample pretreatment. The method was based on the selective retention of inorganic As(V) that was carried out by passing the filtered original sample through a cartridge containing a chloride-form strong anion exchanger. Thus the most toxic form, inorganic As(III), was determined fast and directly by AsH 3 generation using 3.5 mol L -1 HCl as carrier solution and 0.35% (m/v) NaBH 4 in 0.025% NaOH as the reductant. Since the uptake of As(V) should be interfered by several anions of natural occurrence in waters, the effect of Cl - , SO 4 2- , NO 3 - , HPO 4 2- , HCO 3 - on retention was evaluated and discussed. The total soluble inorganic arsenic concentration was determined on aliquots of filtered samples acidified with concentrated HCl and pre-reduced with 5% KI-5% C 6 H 8 O 6 solution. The concentration of As(V) was calculated by difference between the total soluble inorganic arsenic and As(III) concentrations. Detection limits (LODs) of 0.5 μg L -1 and 0.6 μg L -1 for As(III) and inorganic total As, respectively, were obtained for a 500 μL sample volume. The obtained limits of detection allowed testing the water quality according to the national and international regulations. The analytical recovery for water samples spiked with As(III) ranged between 98% and 106%. The sampling throughput for As(III) determination was 60 samples h -1 . The device for groundwater sampling was especially designed for the authors. Metallic components were avoided and the contact between the sample and the atmospheric oxygen was carried to a minimum. On-field arsenic species separation was performed through the employ of a serial connection of membrane filters and

  19. FSFE: Fake Spectra Flux Extractor

    Science.gov (United States)

    Bird, Simeon

    2017-10-01

    The fake spectra flux extractor generates simulated quasar absorption spectra from a particle or adaptive mesh-based hydrodynamic simulation. It is implemented as a python module. It can produce both hydrogen and metal line spectra, if the simulation includes metals. The cloudy table for metal ionization fractions is included. Unlike earlier spectral generation codes, it produces absorption from each particle close to the sight-line individually, rather than first producing an average density in each spectral pixel, thus substantially preserving more of the small-scale velocity structure of the gas. The code supports both Gadget (ascl:0003.001) and AREPO.

  20. Speciation of copper and zinc in size-fractionated atmospheric particulate matter using total reflection mode X-ray absorption near-edge structure spectrometry

    International Nuclear Information System (INIS)

    Osan, Janos; Meirer, Florian; Groma, Veronika; Toeroek, Szabina; Ingerle, Dieter; Streli, Christina; Pepponi, Giancarlo

    2010-01-01

    The health effects of aerosol depend on the size distribution and the chemical composition of the particles. Heavy metals of anthropogenic origin are bound to the fine aerosol fraction (PM 2.5 ). The composition and speciation of aerosol particles can be variable in time, due to the time-dependence of anthropogenic sources as well as meteorological conditions. Synchrotron-radiation total reflection X-ray fluorescence (SR-TXRF) provides very high sensitivity for characterization of atmospheric particulate matter. X-ray absorption near-edge structure (XANES) spectrometry in conjunction with TXRF detection can deliver speciation information on heavy metals in aerosol particles collected directly on the reflector surface. The suitability of TXRF-XANES for copper and zinc speciation in size-fractionated atmospheric particulate matter from a short sampling period is presented. For high size resolution analysis, atmospheric aerosol particles were collected at different urban and rural locations using a 7-stage May cascade impactor having adapted for sampling on Si wafers. The thin stripe geometry formed by the particulate matter deposited on the May-impactor plates is ideally suited to SR-TXRF. Capabilities of the combination of the May-impactor sampling and TXRF-XANES measurements at HASYLAB Beamline L to Cu and Zn speciation in size-fractionated atmospheric particulate matter are demonstrated. Information on Cu and Zn speciation could be performed for elemental concentrations as low as 140 pg/m 3 . The Cu and Zn speciation in the different size fraction was found to be very distinctive for samples of different origin. Zn and Cu chemical state typical for soils was detected only in the largest particles studied (2-4 μm fraction). The fine particles, however, contained the metals of interest in the sulfate and nitrate forms.

  1. Determination of total antimony and inorganic antimony species by hydride generation in situ trapping flame atomic absorption spectrometry: a new way to (ultra)trace speciation analysis

    Energy Technology Data Exchange (ETDEWEB)

    Henryk Matusiewicz; Magdalena Krawczyk

    2008-07-01

    The analytical performance of non-chromatographic coupled hydride generation, integrated atom trap (HG-IAT) atomizer flame absorption spectrometry (FAAS) systems were evaluated for the speciation analysis of antimony in environmental samples. Antimony, using formation of stibine (SbH{sub 3}) vapors were atomized in an air-acetylene flame-heated IAT. A new design of HG-IAT-FAAS hyphenated technique that would exceed the operational capabilities of existing arrangements was investigated. For the estimation of Sb(III) and Sb(V) concentrations in samples, the difference between the analytical sensitivities of the absorbance signals obtained for antimony hydride without and with previous treatment of samples with L-cysteine can be used. The concentration of Sb(V) was calculated by the difference between total Sb and Sb(III). A dramatic improvement in detection limit was achieved compared with that obtained using either of the atom trapping techniques, presented above, separately. This novel approach decreases the detection limit down to low pg mL{sup -1} levels. The concentration detection limit, defined as 3 times the blank standard deviation was 0.2 ng mL{sup -1}. For a 120 s in situ pre-concentration time , sensitivity enhancement compared to flame AAS, was 550 fold for Sb, using hydride generation-atom trapping technique. The accuracy of the method was verified by the use of certified reference materials (NIST SRM 2704 Buffalo River Sediment, SRM 2710 Montana Soil, SRM 1633a Coal Fly Ash, SRM 1575 Pine Needles, SRM 1643e Trace Elements in Water) and by aqueous standard calibration technique. The measured Sb content, in reference materials, were in satisfactory agreement with the certified values. The hyphenated technique was applied for antimony determinations in soil, sediment, coal fly ash, sewage and river water.

  2. BETA SPECTRA. I. Negatrons spectra

    International Nuclear Information System (INIS)

    Grau Malonda, A.; Garcia-Torano, E.

    1978-01-01

    Using the Fermi theory of beta decay, the beta spectra for 62 negatrons emitters have been computed introducing a correction factor for unique forbidden transitions. These spectra are plotted vs. energy, once normal i sed, and tabulated with the related Fermi functions. The average and median energies are calculated. (Author)

  3. Simultaneous observations of electromagnetically induced transparency (EIT) and absorption (EIA) in a multi-level V-type system of 87Rb and theoretical simulation of the observed spectra using a multi-mode approach.

    Science.gov (United States)

    Das, Bankim Chandra; Bhattacharyya, Dipankar; Das, Arpita; Chakrabarti, Shrabana; De, Sankar

    2016-12-14

    We report here simultaneous experimental observation of Electromagnetically Induced Transparency (EIT) and Electromagnetically Induced Absorption (EIA) in a multi-level V-type system in D 2 transition of Rb87, i.e., F=2→F ' with a strong pump and a weak probe beam. We studied the probe spectrum by locking the probe beam to the transition F=2→F ' =2 while the pump is scanned from F=2→F ' . EIA is observed for the open transition (F=2→F ' =2) whereas EIT is observed in the closed transition (F=2→F ' =3). Sub natural line-width is observed for the EIA. To simulate the observed spectra theoretically, Liouville equation for the three-level V-type system is solved analytically with a multi-mode approach for the density matrix elements. We assumed both the pump and the probe beams can couple the excited states. A multi-mode approach for the coherence terms facilitates the study of all the frequency contributions due to the pump and the probe fields. Since the terms contain higher harmonics of the pump and the probe frequencies, we expressed them in Fourier transformed forms. To simulate the probe spectrum, we have solved inhomogeneous difference equations for the coherence terms using the Green's function technique and continued fraction theory. The experimental line-widths of the EIT and the EIA are compared with our theoretical model. Our system can be useful in optical switching applications as it can be precisely tuned to render the medium opaque and transparent simultaneously.

  4. Tropospheric and total ozone columns over Paris (France measured using medium-resolution ground-based solar-absorption Fourier-transform infrared spectroscopy

    Directory of Open Access Journals (Sweden)

    C. Viatte

    2011-10-01

    Full Text Available Ground-based Fourier-transform infrared (FTIR solar absorption spectroscopy is a powerful remote sensing technique providing information on the vertical distribution of various atmospheric constituents. This work presents the first evaluation of a mid-resolution ground-based FTIR to measure tropospheric ozone, independently of stratospheric ozone. This is demonstrated using a new atmospheric observatory (named OASIS for "Observations of the Atmosphere by Solar absorption Infrared Spectroscopy", installed in Créteil (France. The capacity of the technique to separate stratospheric and tropospheric ozone is demonstrated. Daily mean tropospheric ozone columns derived from the Infrared Atmospheric Sounding Interferometer (IASI and from OASIS measurements are compared for summer 2009 and a good agreement of −5.6 (±16.1 % is observed. Also, a qualitative comparison between in-situ surface ozone measurements and OASIS data reveals OASIS's capacity to monitor seasonal tropospheric ozone variations, as well as ozone pollution episodes in summer 2009 around Paris. Two extreme pollution events are identified (on the 1 July and 6 August 2009 for which ozone partial columns from OASIS and predictions from a regional air-quality model (CHIMERE are compared following strict criteria of temporal and spatial coincidence. An average bias of 0.2%, a mean square error deviation of 7.6%, and a correlation coefficient of 0.91 is found between CHIMERE and OASIS, demonstrating the potential of a mid-resolution FTIR instrument in ground-based solar absorption geometry for tropospheric ozone monitoring.

  5. Optical absorption of irradiated carbohydrates

    International Nuclear Information System (INIS)

    Supe, A.A.; Tiliks, Yu.E.

    1994-01-01

    The optical absorption spectra of γ-irradiated carbohydrates (glucose, lactose, sucrose, maltose, and starch) and their aqueous solutions were studied. The comparison of the data obtained with the determination of the concentrations of molecular and radical products of radiolysis allows the absorption bands with maxima at 250 and 310 nm to be assigned to the radicals trapped in the irradiated carbohydrates

  6. TU-F-CAMPUS-T-01: Dose and Energy Spectra From Neutron Induced Radioactivity in Medical Linear Accelerators Following High Energy Total Body Irradiation

    International Nuclear Information System (INIS)

    Keehan, S; Taylor, M; Franich, R; Smith, R; Dunn, L; Kron, T

    2015-01-01

    Purpose: To assess the risk posed by neutron induced activation of components in medical linear accelerators (linacs) following the delivery of high monitor unit 18 MV photon beams such as used in TBI. Methods: Gamma spectroscopy was used to identify radioisotopes produced in components of a Varian 21EX and an Elekta Synergy following delivery of photon beams. Dose and risk estimates for TBI were assessed using dose deliveries from an actual patient treatment. A 1 litre spherical ion chamber (PTW, Germany) has been used to measure the dose at the beam exit window and at the total body irradiation (TBI) treatment couch following large and small field beams with long beam-on times. Measurements were also made outside of the closed jaws to quantify the benefit of the attenuation provided by the jaws. Results: The radioisotopes produced in the linac head have been identified as 187 W, 56 Mn, 24 Na and 28 Al, which have half-lives from between 2.3 min to 24 hours. The dose at the beam exit window following an 18 MV 2197 MU TBI beam delivery was 12.6 µSv in ten minutes. The dose rate at the TBI treatment couch 4.8 m away is a factor of ten lower. For a typical TBI delivered in six fractions each consisting of four beams and an annual patient load of 24, the annual dose estimate for a staff member at the treatment couch for ten minutes is 750 µSv. This can be further reduced by a factor of about twelve if the jaws are closed before entering the room, resulting in a dose estimate of 65 µSv. Conclusion: The dose resulting from the activation products for a representative TBI workload at our clinic of 24 patients per year is 750 µSv, which can be further reduced to 65 µSv by closing the jaws

  7. UV and infrared absorption spectra, atmospheric lifetimes, and ozone depletion and global warming potentials for CCl2FCCl2F (CFC-112, CCl3CClF2 (CFC-112a, CCl3CF3 (CFC-113a, and CCl2FCF3 (CFC-114a

    Directory of Open Access Journals (Sweden)

    M. E. Davis

    2016-07-01

    Full Text Available The potential impact of CCl2FCF3 (CFC-114a and the recently observed CCl2FCCl2F (CFC-112, CCl3CClF2 (CFC-112a, and CCl3CF3 (CFC-113a chlorofluorocarbons (CFCs on stratospheric ozone and climate is presently not well characterized. In this study, the UV absorption spectra of these CFCs were measured between 192.5 and 235 nm over the temperature range 207–323 K. Precise parameterizations of the UV absorption spectra are presented. A 2-D atmospheric model was used to evaluate the CFC atmospheric loss processes, lifetimes, ozone depletion potentials (ODPs, and the associated uncertainty ranges in these metrics due to the kinetic and photochemical uncertainty. The CFCs are primarily removed in the stratosphere by short-wavelength UV photolysis with calculated global annually averaged steady-state lifetimes (years of 63.6 (61.9–64.7, 51.5 (50.0–52.6, 55.4 (54.3–56.3, and 105.3 (102.9–107.4 for CFC-112, CFC-112a, CFC-113a, and CFC-114a, respectively. The range of lifetimes given in parentheses is due to the 2σ uncertainty in the UV absorption spectra and O(1D rate coefficients included in the model calculations. The 2-D model was also used to calculate the CFC ozone depletion potentials (ODPs with values of 0.98, 0.86, 0.73, and 0.72 obtained for CFC-112, CFC-112a, CFC-113a, and CFC-114a, respectively. Using the infrared absorption spectra and lifetimes determined in this work, the CFC global warming potentials (GWPs were estimated to be 4260 (CFC-112, 3330 (CFC-112a, 3650 (CFC-113a, and 6510 (CFC-114a for the 100-year time horizon.

  8. Study of Absorption Characteristics of the Total Saponins from Radix Ilicis Pubescentis in an In Situ Single-Pass Intestinal Perfusion (SPIP Rat Model by Using Ultra Performance Liquid Chromatography (UPLC

    Directory of Open Access Journals (Sweden)

    Guojun Kuang

    2017-11-01

    Full Text Available In contrast to the extensively reported therapeutic activities, far less attention has been paid to the intestinal absorption of the total saponins from Radix Ilicis Pubescentis (in Chinese Mao-Dong-Qing, MDQ. This study aimed to investigate the intestinal absorption characteristics of ilexgenin A (C1, ilexsaponin A1 (C2, ilexsaponin B1 (C3, ilexsaponin B2 (C4, ilexsaponin B3 (DC1, and ilexoside O (DC2 when administrated with the total saponins from MDQ (MDQ-TS. An UPLC method for simultaneous determination of C1, C2, C3, C4, DC1, and DC2 in intestinal outflow perfusate was developed and validated. The absorption characteristics of MDQ-TS were investigated by evaluating the effects of intestinal segments, drug concentration, P-glycoprotein (P-gp inhibitor (verapomil, endocytosis inhibitor (amantadine and ethylene diamine tetraacetic acid (EDTA, tight junction modulator on the intestinal transportation of MDQ-TS by using a single-pass intestinal perfusion (SPIP rat model, and the influence of co-existing components on the intestinal transport of the six saponins was discussed. The results showed that effective apparent permeability (Papp of C1, C2, C3, C4, and DC2 administrated in MDQ-TS form had no segment-dependent changes at low and middle dosage levels. C1, C2, C3, D4, DC1, and DC2 administrated in MDQ-TS form all exhibited excellent transmembrane permeability with Papp > 0.12 × 10−2 cm·min−1. Meanwhile, Papp and effective absorption rate constant (Ka values for the most saponins showed concentration dependence and saturation characteristics. After combining with P-gp inhibitor of verapamil, Papp of C2, C3, and DC1 in MDQ-TS group was significantly increased up to about 2.3-fold, 1.4-fold, and 3.4-fold, respectively in comparison to that of non-verapamil added group. Verapamil was found to improve the absorption of C2, C3, and DC1, indicating the involvement of an active transport mechanism in the absorption process. Compared with the

  9. Raman spectra of lithium compounds

    Science.gov (United States)

    Gorelik, V. S.; Bi, Dongxue; Voinov, Y. P.; Vodchits, A. I.; Gorshunov, B. P.; Yurasov, N. I.; Yurasova, I. I.

    2017-11-01

    The paper is devoted to the results of investigating the spontaneous Raman scattering spectra in the lithium compounds crystals in a wide spectral range by the fibre-optic spectroscopy method. We also present the stimulated Raman scattering spectra in the lithium hydroxide and lithium deuteride crystals obtained with the use of powerful laser source. The symmetry properties of the lithium hydroxide, lithium hydroxide monohydrate and lithium deuteride crystals optical modes were analyzed by means of the irreducible representations of the point symmetry groups. We have established the selection rules in the Raman and infrared absorption spectra of LiOH, LiOH·H2O and LiD crystals.

  10. The Absorption of Light in Lakes: Negative Impact of Dissolved Organic Carbon on Primary Productivity

    OpenAIRE

    Thrane, Jan-Erik; Hessen, Dag O.; Andersen, Tom

    2014-01-01

    Colored dissolved organic matter (CDOM) absorbs a substantial fraction of photosynthetically active radiation (PAR) in boreal lakes. However, few studies have systematically estimated how this light absorption influences pelagic primary productivity. In this study, 75 boreal lakes spanning wide and orthogonal gradients in dissolved organic carbon (DOC) and total phosphorus (TP) were sampled during a synoptic survey. We measured absorption spectra of phytoplankton pigments, CDOM, and non-algal...

  11. Validation of an electrothermal atomization atomic absorption spectrometry method for quantification of total chromium and chromium(VI) in wild mushrooms and underlying soils.

    Science.gov (United States)

    Figueiredo, Estela; Soares, M Elisa; Baptista, Paula; Castro, Marisa; Bastos, M Lourdes

    2007-08-22

    An ETAAS method was validated to quantify total Cr and Cr(VI) in mushrooms and the underlying soils. The method includes a sample pretreatment for total Cr dissolution using a wet acid digestion procedure and a selective alkaline extraction for Cr(VI). The limits of detection were, expressed in microg/L, 0.15 and 0.17 for total Cr and Cr(VI), respectively. The linearity ranges under the optimized conditions were 0.15-25.0 and 0.17-20.0 microg/L for total Cr and Cr(VI), respectively. The limits of quantification were, expressed in microg/g of dry weight, 0.0163 and 0.0085 for total and hexavalent chromium, respectively. The precision of the instrumental method for total Cr and Cr(VI) was lower than 1.6%, and for the analytical method, it was lower than 10%. The accuracy of the method for Cr(VI) quantification was evaluated by the standard additions method, with the recoveries being higher than 90% for all of the added concentrations. For total Cr, certified reference materials (lichen CRM 482 and soil sample NCS ZC73001) were used. An interference study was also carried out in a mushroom simulated matrix, and it was verified that the deviations of the expected values were lower than 4.0% for both total Cr and Cr(VI). The validated method was applied to the evaluation of total Cr and Cr(VI) in 34 wild mushrooms and 34 respective underlying soil samples collected in two different regions of Portugal (Beira Interior and TrAs-os-Montes), with different locations regarded as noncontaminated or contaminated areas. The species were identified by a mycologist and subdivided into 10 genera and 15 species: Amanita (rubescens, muscaria, and ponderosa), Boletus (regius), Lactarius (deliciosus, vellereus, and piperatus), Suillus (granulatus and luteus), Tricholoma (acerbum), Agaricus (sylvicola), Volvariella (gloiocephala), Lecopaxillus (giganteus), Macrolepiota (procera), and Psilocybe (fascicularis). The mean values found for total Cr were 1.14 and 1.11 microg/g of dry weight

  12. Lattice vibration spectra. 16

    International Nuclear Information System (INIS)

    Lutz, H.D.; Willich, P.

    1977-01-01

    The FIR absorption spectra of pyrite type compounds RuS 2 , RuSsub(2-x)Sesub(x), RuSe 2 , RuTe 2 , OsS 2 , OsSe 2 , and PtP 2 as well as loellingite type phosphides FeP 2 , RuP 2 , and OsP 2 are reported. For RuS 2 , RuSe 2 , RuTe 2 , OsS 2 , and PtP 2 all of the five infrared allowed modes (k = 0) are observed. As a first result of a numerical normal coordinate treatment vibration forms of pyrite structure are communicated. The spectra show that lattice forces of corresponding sulfides, tellurides, and phosphides are about the same strength, but increase strongly by substitution of iron by ruthenium and especially of ruthenium by osmium. The lattice constants of the RuSsub(2-x)Sesub(x) solid solution obey Vegard's rule. (author)

  13. Quasar Absorption Studies

    Science.gov (United States)

    Mushotzky, Richard (Technical Monitor); Elvis, Martin

    2004-01-01

    The aim of the proposal is to investigate the absorption properties of a sample of inter-mediate redshift quasars. The main goals of the project are: Measure the redshift and the column density of the X-ray absorbers; test the correlation between absorption and redshift suggested by ROSAT and ASCA data; constrain the absorber ionization status and metallicity; constrain the absorber dust content and composition through the comparison between the amount of X-ray absorption and optical dust extinction. Unanticipated low energy cut-offs where discovered in ROSAT spectra of quasars and confirmed by ASCA, BeppoSAX and Chandra. In most cases it was not possible to constrain adequately the redshift of the absorber from the X-ray data alone. Two possibilities remain open: a) absorption at the quasar redshift; and b) intervening absorption. The evidences in favour of intrinsic absorption are all indirect. Sensitive XMM observations can discriminate between these different scenarios. If the absorption is at the quasar redshift we can study whether the quasar environment evolves with the Cosmic time.

  14. Validation of an analytical method for the determination of total mercury in urine samples using cold vapor atomic absorption spectrometry (CV-AAS)

    International Nuclear Information System (INIS)

    Guilhen, Sabine Neusatz

    2009-01-01

    Mercury (Hg) is a toxic metal applied to a variety of products and processes, representing a risk to the health of occupationally or accidentally exposed subjects. Dental amalgam is a restorative material composed of metallic mercury, which use has been widely debated in the last decades. Due to the dubiety of the studies concerning dental amalgam, many efforts concerning this issue have been conducted. The Tropical Medicine Foundation (Tocantins, Brazil) has recently initiated a study to evaluate the environmental and occupational levels of exposure to mercury in dentistry attendants at public consulting rooms in the city of Araguaina (TO). In collaboration with this study, the laboratory of analysis at IPEN's Chemistry and Environment Center is undertaking the analysis of mercury levels in exposed subjects' urine samples using cold vapor atomic absorption spectrometry. This analysis requires the definition of a methodology capable of generating reliable results. Such methodology can only be implemented after a rigorous validation procedure. As part of this work, a series of tests were conducted in order to confirm the suitability of the selected methodology and to assert that the laboratory addresses all requirements needed for a successful implementation of the methodology. The following parameters were considered in order to test the method's performance: detection and quantitation limits, selectivity, sensitivity, linearity, accuracy and precision. The assays were carried out with certified reference material, which assures the traceability of the results. Taking into account the estimated parameters, the method can be considered suitable for the afore mentioned purpose. The mercury concentration found for the reference material was of (95,12 +- 11,70)mug.L -1 with a recovery rate of 97%. The method was also applied to 39 urine samples, six of which (15%) showing urinary mercury levels above the normal limit of 10μg.L -1 . The obtained results fall into a

  15. X-ray Absorption Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yano, Junko; Yachandra, Vittal K.

    2009-07-09

    This review gives a brief description of the theory and application of X-ray absorption spectroscopy, both X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS), especially, pertaining to photosynthesis. The advantages and limitations of the methods are discussed. Recent advances in extended EXAFS and polarized EXAFS using oriented membranes and single crystals are explained. Developments in theory in understanding the XANES spectra are described. The application of X-ray absorption spectroscopy to the study of the Mn4Ca cluster in Photosystem II is presented.

  16. The effects of a ration change from a total mixed ration to pasture on rumen fermentation, volatile fatty acid absorption characteristics, and morphology of dairy cows

    NARCIS (Netherlands)

    Schären, M.; Seyfang, G.M.; Steingass, H.; Dieho, K.; Dijkstra, J.; Hüther, L.; Frahm, J.; Beineke, A.; Soosten, von D.; Meyer, U.; Breves, G.; Dänicke, S.

    2016-01-01

    To investigate the effect of the change from a concentrate and silage-based ration (total mixed ration, TMR) to a pasture-based ration, a 10-wk trial (wk 1-10) was performed, including 10 rumen- and duodenum-fistulated German Holstein dairy cows (182 ± 24 d in milk, 23.5 ± 3.5 kg of milk/d; mean

  17. Importance of the green color, absorption gradient, and spectral absorption of chloroplasts for the radiative energy balance of leaves.

    Science.gov (United States)

    Kume, Atsushi

    2017-05-01

    Terrestrial green plants absorb photosynthetically active radiation (PAR; 400-700 nm) but do not absorb photons evenly across the PAR waveband. The spectral absorbance of photosystems and chloroplasts is lowest for green light, which occurs within the highest irradiance waveband of direct solar radiation. We demonstrate a close relationship between this phenomenon and the safe and efficient utilization of direct solar radiation in simple biophysiological models. The effects of spectral absorptance on the photon and irradiance absorption processes are evaluated using the spectra of direct and diffuse solar radiation. The radiation absorption of a leaf arises as a consequence of the absorption of chloroplasts. The photon absorption of chloroplasts is strongly dependent on the distribution of pigment concentrations and their absorbance spectra. While chloroplast movements in response to light are important mechanisms controlling PAR absorption, they are not effective for green light because chloroplasts have the lowest spectral absorptance in the waveband. With the development of palisade tissue, the incident photons per total palisade cell surface area and the absorbed photons per chloroplast decrease. The spectral absorbance of carotenoids is effective in eliminating shortwave PAR (solar radiation. However, most of the near infrared radiation is unabsorbed and heat stress is greatly reduced. The incident solar radiation is too strong to be utilized for photosynthesis under the current CO 2 concentration in the terrestrial environment. Therefore, the photon absorption of a whole leaf is efficiently regulated by photosynthetic pigments with low spectral absorptance in the highest irradiance waveband and through a combination of pigment density distribution and leaf anatomical structures.

  18. Age dependency in the absorption of radioactive Iodine (131I) in the thyroid and total body of newborn, pubertal and adult fischer 344 rats

    International Nuclear Information System (INIS)

    Nitta, Yumiko; Endo, Satoru; Fujimoto, Nariaki; Kamiya, Kenji; Ohtaki, Megu; Hayakawa, Norihiko; Takada, Jun; Hoshi, Masaharu

    1998-01-01

    In this study, activities of 131 I in the thyroid, total body and blood were measured for rats of three different ages to estimate the movement of 131 I in the body, the absorbed doses were calculated in the thyroid and total body under the exposed condition of iodine deficiency and sufficiency, and the standard curves for the determination of absorbed doses in the thyroid and total body were obtained for rats of newborn, pubertal and adult. Authors used female rats of Fisher 344 strain in this experiment and set up twelve experimental group of different ages (1, 4 and 9 weeks old), and divided each age group into one standard diet (SD) group and three iodine deficient diet (IDD) groups. Rats were intravenously injected once with 131 I in 0.9% saline with the activity of 0.38, 1.03 and 9.42 kBq per g weight. In the thyroid and total body, the absorbed dose values increased in an injected activity-dependent manner, and those of 1-week-old rats were significantly higher than those of 4- and 9-weeks old rats. The absorbed dose values in IDD-treated groups were higher than those in the SD-treated groups. The speed of 131 I accumulation into the thyroid and that of 131 I excretion from the body was slow in 1-week-old groups. The data also showed that most of injected 131 I distributed in the thyroid and blood in 4- and 9-week-old groups but not in the 1-week-old group, indicating that 131 I is pooled in certain tissues or organs except the thyroid in rats of the 1-week-old group at which the development of the thyroid has not been completed. Standard curves were obtained for the estimation of absorbed doses in the thyroid and total body on the bases of injected activity of 131 I for each age group of rats. These standard curves are to be used in the carcinogenesis experiment which compare the effectiveness of internal with external irradiation under the condition of iodine deficiency or sufficiency in the rats of different ages. (K.H.)

  19. Spectrophotometry of six broad absorption line QSOs

    Science.gov (United States)

    Junkkarinen, Vesa T.; Burbidge, E. Margaret; Smith, Harding E.

    1987-01-01

    Spectrophotometric observations of six broad absorption-line QSOs (BALQSOs) are presented. The continua and emission lines are compared with those in the spectra of QSOs without BALs. A statistically significant difference is found in the emission-line intensity ratio for (N V 1240-A)/(C IV 1549-A). The median value of (N V)/(C IV) for the BALQSOs is two to three times the median for QSOs without BALs. The absorption features of the BALQSOs are described, and the column densities and limits on the ionization structure of the BAL region are discussed. If the dominant ionization mechanism is photoionization, then it is likely that either the ionizing spectrum is steep or the abundances are considerably different from solar. Collisional ionization may be a significant factor, but it cannot totally dominate the ionization rate.

  20. Optical spectra analysis for breast cancer diagnostics

    Science.gov (United States)

    Belkov, S. A.; Kochemasov, G. G.; Lyubynskaya, T. E.; Maslov, N. V.; Nuzhny, A. S.; da Silva, L. B.; Rubenchik, A.

    2011-11-01

    Minimally invasive probe and optical biopsy system based on optical spectra recording and analysis seem to be a promising tool for early diagnostics of breast cancer. Light scattering and absorption spectra are generated continuously as far as the needle-like probe with one emitting and several collecting optical fibers penetrates through the tissues toward to the suspicious area. That allows analyzing not only the state of local site, but also the structure of tissues along the needle trace. The suggested method has the advantages of automated on-line diagnosing and minimal tissue destruction and in parallel with the conventional diagnostic procedures provides the ground for decision-making. 165 medical trials were completed in Nizhny Novgorod Regional Oncology Centre, Russia. Independent diagnoses were the results of fine biopsy and histology. Application of wavelet expansion and clasterization techniques for spectra analysis revealed several main spectral types for malignant and benign tumors. Automatic classification algorithm demonstrated specificity ˜90% and sensitivity ˜91%. Large amount of information, fuzziness in criteria and data noisiness make neural networks to be an attractive analytic tool. The model based on three-layer perceptron was tested over the sample of 29 `cancer' and 29 `non-cancer' cases and demonstrated total separation.

  1. Galactic absorption line coronae

    International Nuclear Information System (INIS)

    Bregman, J.N.

    1981-01-01

    We have investigated whether gaseous coronae around galaxies rise to the absorption systems seen in quasar spectra. In our model, gas originally located in the disk is heated to the million degree range and rises to surround the galaxy; the gas remains bound to the galaxy. Optically thin radiative cooling drives a thermal instability in the hot gas which causes cool clouds (T 4 K) to condense out of the corona. These clouds, which follow ballistic trajectories back to the disk, are the absorption sites. A two-dimensional hydrodynamic code with radiative cooling was used to study the dynamics and thermodynamics of the corona as well as the position rate at which clouds form. Coupled to the code is a galaxy with two mass components, a disk (approx.10 11 M/sub sun/) and a dark halo (approx.10 12 M/sub sun/). In a model where the temperature at the base of the corona (in the disk) is 3 x 10 6 K, absorbing gas of column density NL> or approx. =10 18 cm 2 extends radially to 100 kpc (face-on orientation) and vertically to 60 Kpc (edge-on orientation). The total mass of gas required here (coronal plus cloud gas) is 1.4 x 10 10 M/sub sun/, while the minimum supernova heating rate is one supernova per 27 years. In two other models (base coronal temperatures of 0.50 x 10 6 K and 1 x 10 6 K), coronal gas rises from an extended gaseous disk (in the previous model, the gas comes from a typical gaseous disk approximately 15 kpc in extent). Here, column densities of 10 19 cm -2 out to a radius of 70 kpc (face-on orientation) are achieved with a total gas mass of 1.7 x 10 9 M/sub direct-product/ and 2.0 x 10 9 M/sub sun/ and minimum heating rates of approximately one supernova per 170 years and one supernova per 60 years

  2. Subgap absorption in conjugated polymers

    Energy Technology Data Exchange (ETDEWEB)

    Sinclair, M.; Seager, C.H. (Sandia National Labs., Albuquerque, NM (USA)); McBranch, D.; Heeger, A.J. (California Univ., Santa Barbara, CA (USA)); Baker, G.L. (Bell Communications Research, Inc., Red Bank, NJ (USA))

    1991-01-01

    Along with X{sup (3)}, the magnitude of the optical absorption in the transparent window below the principal absorption edge is an important parameter which will ultimately determine the utility of conjugated polymers in active integrated optical devices. With an absorptance sensitivity of < 10{sup {minus}5}, Photothermal Deflection Spectroscopy (PDS) is ideal for determining the absorption coefficients of thin films of transparent'' materials. We have used PDS to measure the optical absorption spectra of the conjugated polymers poly(1,4-phenylene-vinylene) (and derivitives) and polydiacetylene-4BCMU in the spectral region from 0.55 eV to 3 eV. Our spectra show that the shape of the absorption edge varies considerably from polymer to polymer, with polydiacetylene-4BCMU having the steepest absorption edge. The minimum absorption coefficients measured varied somewhat with sample age and quality, but were typically in the range 1 cm{sup {minus}1} to 10 cm{sup {minus}1}. In the region below 1 eV, overtones of C-H stretching modes were observed, indicating that further improvements in transparency in this spectral region might be achieved via deuteration of fluorination. 11 refs., 4 figs.

  3. Calcium absorption

    International Nuclear Information System (INIS)

    Carlmark, B.; Reizenstein, P.; Dudley, R.A.

    1976-01-01

    The methods most commonly used to measure the absorption and retention of orally administered calcium are reviewed. Nearly all make use of calcium radioisotopes. The magnitude of calcium absorption and retention depends upon the chemical form and amount of calcium administered, and the clinical and nutritional status of the subject; these influences are briefly surveyed. (author)

  4. Absorption studies

    International Nuclear Information System (INIS)

    Ganatra, R.D.

    1992-01-01

    Absorption studies were once quite popular but hardly anyone does them these days. It is easier to estimate the blood level of the nutrient directly by radioimmunoassay (RIA). However, the information obtained by estimating the blood levels of the nutrients is not the same that can be obtained from the absorption studies. Absorption studies are primarily done to find out whether some of the essential nutrients are absorbed from the gut or not and if they are absorbed, to determine how much is being absorbed. In the advanced countries, these tests were mostly done to detect pernicious anaemia where vitamin B 12 is not absorbed because of the lack of the intrinsic factor in the stomach. In the tropical countries, ''malabsorption syndrome'' is quire common. In this condition, several nutrients like fat, folic acid and vitamin B 12 are not absorbed. It is possible to study absorption of these nutrients by radioisotopic absorption studies

  5. Spectral interferences in atomic absorption spectrometry, (5)

    International Nuclear Information System (INIS)

    Daidoji, Hidehiro

    1979-01-01

    Spectral interferences were observed in trace element analysis of concentrated solutions by atomic absorption spectrometry. Molecular absorption and emission spectra for strontium chloride and nitrate, barium chloride and nitrate containing 12 mg/ml of metal ion in airacetylene flame were measured in the wavelength range from 200 to 700 nm. The absorption and emission spectra of SrO were centered near 364.6 nm. The absorption spectra of SrOH around 606.0, 671.0 and 682.0 nm were very strong. And, emission spectrum of BaOH in the wavelength range from 480 to 550 nm was stronger. But, the absorption of this band spectrum was very weak. In the wavelength range from 200 to 400 nm, some unknown bands of absorption were observed for strontium and barium. Absorption spectra of SrCl and BaCl were observed in the argon-hydrogen flame. Also, in the carbon tube atomizer, the absorption spectra of SrCl and BaCl were detected clearly in the wavelength range from 185 to 400 nm. (author)

  6. Collision-induced absorption by D2 pairs in the first overtone band at 77, 201 and 298 K

    International Nuclear Information System (INIS)

    Abu-Kharma, M.; Gillard, P.G.; Reddy, S.P.

    2006-01-01

    Collision induced absorption (CIA) spectra of pure D 2 in the first overtone region from 5250 to 7250 cm -1 , recorded at 77, 201 and 298 K, have been analyzed. The observed spectra at 77, 201 and 298 K were modelled by a total of 92, 214 and 267 components respectively of double vibrational transitions at room temperature of the type X 2 (J) +X 0 (J) and X 1 (J) + X 1 (J), where X is O, Q or S transitions. Profile analyses of the spectra were carried out using the Birnbaum-Cohen line-shape function for the individual components of the band, and characteristic line shape parameters were determined from the analysis. The observed and calculated profiles agree well over the whole overtone band, and the agreement is better than 97% in the three cases studied. Binary and ternary absorption coefficients were determined from the integrated absorption of the band. (authors)

  7. Crystal-field analysis for RE3+ ions in laser materials: II. Absorption spectra and energy levels calculations for Nd3+ ions doped into SrLaGa3O7 and BaLaGa3O7 crystals and Tm3+ ions in SrGdGa3O7

    International Nuclear Information System (INIS)

    Karbowiak, M.; Gnutek, P.; Rudowicz, C.; Ryba-Romanowski, W.

    2011-01-01

    Graphical abstract: In this paper we report a detailed analysis of spectroscopic data obtained from low temperature absorption spectra, which enabled assignment of energy levels, and subsequently their analysis in terms of the free-ion and crystal field (CF) parameters. Highlights: → Polarized absorption spectra measured for Nd 3+ and Tm 3+ ions in ABC 3 O 7 crystals. → Energy levels analyzed in terms of the free-ion and crystal-field (CF) parameters. → The combined ADS/SPM procedure have been successfully applied. → The B-bar k parameters and the power law exponents t k of SPM model are determined. → The energies of levels are important for evaluation of the emission cross-section. - Abstract: Low temperature polarized absorption spectra are analyzed to achieve assignments of energy levels for Nd 3+ and Tm 3+ ions at monoclinic C s site symmetry in ABC 3 O 7 crystals. Based on the concept of average optical center, the experimental energy levels for single crystals of SrLaGa 3 O 7 :Nd 3+ (SLG:Nd), BaLaGa 3 O 7 :Nd 3+ (BLG:Nd), and SrGdGa 3 O 7 :Tm 3+ (SGG:Tm) were analyzed in terms of the free-ion parameters and the crystal field (CF) ones, B kq . Assignments of the energy levels resolved in the spectra were done in stages applying the ascent/descent in symmetry method in CF analysis. The actual monoclinic C s site symmetry at the metal centers in ABC 3 O 7 crystals and the approximated orthorhombic C 2v and tetragonal C 4v symmetry were considered. The starting values of B kq 's for SLG:Nd and BLG:Nd crystals were obtained from superposition model (SPM) analysis. The final fitted crystal field parameters show high compatibility with the existing data for structurally similar ion-host systems. The obtained values of the intrinsic parameters provide basis for SPM analysis of CF parameters for rare earth ions in other similar systems, especially those exhibiting low-symmetry sites. The SPM parameters derived for SLG:Nd are used for simulation and

  8. Folate absorption

    International Nuclear Information System (INIS)

    Baker, S.J.

    1976-01-01

    Folate is the generic term given to numerous compounds of pteroic acid with glutamic acid. Knowledge of absorption is limited because of the complexities introduced by the variety of compounds and because of the inadequacy of investigational methods. Two assay methods are in use, namely microbiological and radioactive. Techniques used to study absorption include measurement of urinary excretion, serum concentration, faecal excretion, intestinal perfusion, and haematological response. It is probably necessary to test absorption of both pteroylmonoglutamic acid and one or more polyglutamates, and such tests would be facilitated by availability of synthesized compounds labelled with radioactive tracers at specifically selected sites. (author)

  9. Biological Action Spectra (invited paper)

    International Nuclear Information System (INIS)

    Gruijl, F.R. de

    2000-01-01

    Ultraviolet (UV) radiation induces a wide variety of biological responses: ranging in humans from well-known short-term effects like sunburn to long-term effects like skin cancer. The wavelength dependencies ('action spectra') of the responses can differ significantly, depending on the UV-targeted molecules (their absorption spectra), their localisation (transmission to the target depth) and the photochemical reactions involved (e.g. quantum yields, competing reaction). An action spectrum (e.g. of sunburn) is usually determined in a wavelength by wavelength analysis of the response. This is not always possible (e.g. in case of skin cancer), and an action spectrum may then be extracted mathematically from differences in responses to broadband UV sources of various spectral compositions (yielding 'biological spectral weights'). However, relative spectral weights may shift with exposure levels and contributions from different wavelengths may not always add up. Under these circumstances conventional analyses will yield different action spectra for different experimental conditions. (author)

  10. Subgap Absorption in Conjugated Polymers

    Science.gov (United States)

    Sinclair, M.; Seager, C. H.; McBranch, D.; Heeger, A. J; Baker, G. L.

    1991-01-01

    Along with X{sup (3)}, the magnitude of the optical absorption in the transparent window below the principal absorption edge is an important parameter which will ultimately determine the utility of conjugated polymers in active integrated optical devices. With an absorptance sensitivity of materials. We have used PDS to measure the optical absorption spectra of the conjugated polymers poly(1,4-phenylene-vinylene) (and derivitives) and polydiacetylene-4BCMU in the spectral region from 0.55 eV to 3 eV. Our spectra show that the shape of the absorption edge varies considerably from polymer to polymer, with polydiacetylene-4BCMU having the steepest absorption edge. The minimum absorption coefficients measured varied somewhat with sample age and quality, but were typically in the range 1 cm{sup {minus}1} to 10 cm{sup {minus}1}. In the region below 1 eV, overtones of C-H stretching modes were observed, indicating that further improvements in transparency in this spectral region might be achieved via deuteration of fluorination.

  11. Optical absorption in dendrimers

    International Nuclear Information System (INIS)

    Supritz, C.; Engelmann, A.; Reineker, P.

    2004-01-01

    Dendrimers are highly branched molecules, which are expected to be useful, for example, as efficient artificial light harvesting systems in nano-technological applications. There are two different classes of dendrimers: compact dendrimers with constant distance between neighboring branching points throughout the macromolecule and extended dendrimers, where this distance increases from the system periphery to the center. We investigate the linear absorption spectra of these dendrimer types using the Frenkel exciton concept. The electron-phonon interaction is taken into account by introducing a heat bath that interacts with the exciton in a stochastic manner

  12. A transient absorption study of allophycocyanin

    Indian Academy of Sciences (India)

    Transient dynamics of allophycocyanin trimers and monomers are observed by using the pump-probe, transient absorption technique. The origin of spectral components of the transient absorption spectra is discussed in terms of both kinetics and spectroscopy. We find that the energy gap between the ground and excited ...

  13. Photoacoustic spectra of rare earth pentaphosphates

    International Nuclear Information System (INIS)

    Strek, W.; Lukowiak, E.; Marchewka, M.; Ratajczak, H.

    1987-01-01

    The photoacoustic (PA) spectra of raee earth pentaphosphates of the general formula REP 5 O 14 , where RE = Pr,Nd,Ho,Er,Tm, are reported. The photoacoustic bands were identified and compared with the absorption spectra. For quantitative analysis of PA bands of lanthanide (III) ions, the intensity ratio vector is introduced characterizing the intensity distribution of f-f transitions. It was found that the relative intensities of photoacoustic bands are comparable with the intensities of absorption bands. It is concluded that the nonradiative relaxation mechanism leading to the PA signal is independent of the manifold-to-manifold J-J' radiationless transitions

  14. Crystal structure and optical absorption spectra of Ga0.5Fe0.5InS3 and Ga0.5Fe0.25In1.25S3 crystals

    International Nuclear Information System (INIS)

    Gusejnov, G.G.; Musaeva, N.N.; Kyazumov, M.G.; Asadova, I.B.; Aliev, O.M.

    2003-01-01

    Single crystals of Ga 0.5 Fe 0.5 InS 3 are grown by the method of chemical gas-transport reactions and those of Ga 0.5 Fe 0.25 In 1.25 S 3 - by Bridgman method. X-ray diffraction studies reveal that they crystallize in trigonal and rhombohedral systems with lattice parameters of a = 3.796 x 2 A, c = 12.210 A, P3m1; a = 3.786 x 2 A, c = 36.606 A, R3m, respectively. An optical absorption edge in a wide range of photon energy and an energy gap width are determined: E g = 1.885 eV for Ga 0.5 Fe 0.5 InS 3 and E g 1.843 eV for Ga 0.5 Fe 0.25 In 1.25 S 3 [ru

  15. Total absorption γ -ray spectroscopy of the β -delayed neutron emitters Br87 , Br88 , and Rb94

    Energy Technology Data Exchange (ETDEWEB)

    Valencia, E.; Tain, J. L.; Algora, A.; Agramunt, J.; Estevez, E.; Jordan, M. D.; Rubio, B.; Rice, S.; Regan, P.; Gelletly, W.; Podolyák, Z.; Bowry, M.; Mason, P.; Farrelly, G. F.; Zakari-Issoufou, A.; Fallot, M.; Porta, A.; Bui, V. M.; Rissanen, J.; Eronen, T.; Moore, I.; Penttilä, H.; Äystö, J.; Elomaa, V. -V.; Hakala, J.; Jokinen, A.; Kolhinen, V. S.; Reponen, M.; Sonnenschein, V.; Cano-Ott, D.; Garcia, A. R.; Martínez, T.; Mendoza, E.; Caballero-Folch, R.; Gomez-Hornillos, B.; Gorlichev, V.; Kondev, F. G.; Sonzogni, A. A.; Batist, L.

    2017-02-01

    We investigate the decay of Br-87,Br-88 and Rb-94 using total absorption gamma-ray spectroscopy. These important fission products are beta-delayed neutron emitters. Our data show considerable beta gamma intensity, so far unobserved in high-resolution gamma-ray spectroscopy, from states at high excitation energy. We also find significant differences with the beta intensity that can be deduced from existing measurements of the beta spectrum. We evaluate the impact of the present data on reactor decay heat using summation calculations. Although the effect is relatively small it helps to reduce the discrepancy between calculations and integral measurements of the photon component for U-235 fission at cooling times in the range 1-100 s. We also use summation calculations to evaluate the impact of present data on reactor antineutrino spectra. We find a significant effect at antineutrino energies in the range of 5 to 9 MeV. In addition, we observe an unexpected strong probability for. emission from neutron unbound states populated in the daughter nucleus. The. branching is compared to Hauser-Feshbach calculations, which allow one to explain the large value for bromine isotopes as due to nuclear structure. However the branching for Rb-94, although much smaller, hints of the need to increase the radiative width gamma by one order of magnitude. This increase in gamma would lead to a similar increase in the calculated (n, gamma) cross section for this very neutron-rich nucleus with a potential impact on r process abundance calculations.

  16. Variations in Spectral Absorption Properties of Phytoplankton, Non-algal Particles and Chromophoric Dissolved Organic Matter in Lake Qiandaohu

    Directory of Open Access Journals (Sweden)

    Liangliang Shi

    2017-05-01

    Full Text Available Light absorption by phytoplankton, non-algal particles (NAP and chromophoric dissolved organic matter (CDOM was investigated at 90 sites of a clear, deep artificial lake (Lake Qiandaohu to study natural variability of absorption coefficients. Our study shows that CDOM absorption is a major contributor to the total absorption signal in Lake Qiandaohu during all seasons, except autumn when it has an equivalent contribution as total particle absorption. The exponential slope of CDOM absorption varies within a narrow range around a mean value of 0.0164 nm−1 ( s d = 0.00176 nm−1. Our study finds some evidence for thIS autochthonous production of CDOM in winter and spring. Absorption by phytoplankton, and therefore its contribution to total absorption, is generally greatest in spring, suggesting that phytoplankton growth in Lake Qiandaohu occurs predominantly in the spring. Phytoplankton absorption in freshwater lakes generally has a direct relationship with chlorophyll-a concentration, similar to the one established for open ocean waters. The NAP absorption, whose relative contribution to total absorption is highest in summer, has a spectral shape that can be well fitted by an exponential function with an average slope of 0.0065 nm−1 ( s d = 0.00076 nm−1. There is significant spatial variability present in the summer of Lake Qiandaohu, especially in the northwestern and southwestern extremes where the optical properties of the water column are strongly affected by the presence of allochthonous matter. Variations in the properties of the particle absorption spectra with depths provides evidence that the water column was vertically inhomogeneous and can be monitored with an optical measurement program. Moreover, the optical inhomogeneity in winter is less obvious. Our study will support the parameterization of the Bio-optical model for Lake Qiandaohu from in situ or remotely sensing aquatic color signals.

  17. Analysis of trace and mineral elements in vanilla pods from the region of S.A.V.A using total reflection X-ray fluorescence, atomic absorption and ion chromatography techniques

    International Nuclear Information System (INIS)

    Be, K.

    2013-01-01

    In the case of studies of food security, - arsenic, cobalt, chromium, copper, iron, manganese, nickel, rubidium, selenium, strontium, titanium, zinc - cadmium, lead - are almost always analyzed. Guide values are used to express the level of quality in matter of consumption. Analytical laboratories of Madagascar-INSTN outline usually their research on quantifying those elements by using two different analytical methods, the Total Reflection X-Ray Fluorescence for the first twelve metals and the Atomic Absorption Spectrometry dedicated to lead and cadmium. Supplementary analysis is carried out for the quantification of essential mineral elements such as calcium, magnesium and potassium by using Ion Chromatograph. The aim of this study was to set up the analysis of the above mentioned elements in vanilla pods collected from Sambava, Antalaha and Andapa for a routine use. After all the parameters were established, the validation was particularly focused on the limits of detection and quantification and the accuracy of each element. The used methods fulfil the scope of application needed and are easy to use in routine. [fr

  18. Different mathematical processing of absorption, ratio and derivative spectra for quantification of mixtures containing minor component: An application to the analysis of the recently co-formulated antidiabetic drugs; canagliflozin and metformin

    Science.gov (United States)

    Lotfy, Hayam M.; Mohamed, Dalia; Elshahed, Mona S.

    2018-01-01

    In the presented work several spectrophotometric methods were performed for the quantification of canagliflozin (CGZ) and metformin hydrochloride (MTF) simultaneously in their binary mixture. Two of these methods; response correlation (RC) and advanced balance point-spectrum subtraction (ABP-SS) were developed and introduced for the first time in this work, where the latter method (ABP-SS) was performed on both the zero order and the first derivative spectra of the drugs. Besides, two recently established methods; advanced amplitude modulation (AAM) and advanced absorbance subtraction (AAS) were also accomplished. All the proposed methods were validated in accordance to the ICH guidelines, where all methods were proved to be accurate and precise. Additionally, the linearity range, limit of detection and limit of quantification were determined and the selectivity was examined through the analysis of laboratory prepared mixtures and the combined dosage form of the drugs. The proposed methods were capable of determining the two drugs in the ratio present in the pharmaceutical formulation CGZ:MTF (1:17) without the requirement of any preliminary separation, further dilution or standard spiking. The results obtained by the proposed methods were in compliance with the reported chromatographic method when compared statistically, proving the absence of any significant difference in accuracy and precision between the proposed and reported methods.

  19. Spectra from 2.5-15 μm of tissue phantom materials, optical clearing agents and ex vivo human skin: implications for depth profiling of human skin

    International Nuclear Information System (INIS)

    Viator, John A; Choi, Bernard; Peavy, George M; Kimel, Sol; Nelson, J Stuart

    2003-01-01

    Infrared measurements have been used to profile or image biological tissue, including human skin. Usually, analysis of such measurements has assumed that infrared absorption is due to water and collagen. Such an assumption may be reasonable for soft tissue, but introduction of exogenous agents into skin or the measurement of tissue phantoms has raised the question of their infrared absorption spectrum. We used Fourier transform infrared spectroscopy in attenuated total reflection mode to measure the infrared absorption spectra, in the range of 2-15 μm, of water, polyacrylamide, Intralipid, collagen gels, four hyperosmotic clearing agents (glycerol, 1,3-butylene glycol, trimethylolpropane, Topicare TM ), and ex vivo human stratum corneum and dermis. The absorption spectra of the phantom materials were similar to that of water, although additional structure was noted in the range of 6-10 μm. The absorption spectra of the clearing agents were more complex, with molecular absorption bands dominating between 6 and 12 μm. Dermis was similar to water, with collagen structure evident in the 6-10 μm range. Stratum corneum had a significantly lower absorption than dermis due to a lower content of water. These results suggest that the assumption of water-dominated absorption in the 2.5-6 μm range is valid. At longer wavelengths, clearing agent absorption spectra differ significantly from the water spectrum. This spectral information can be used in pulsed photothermal radiometry or utilized in the interpretation of reconstructions in which a constant μ ir is used. In such cases, overestimating μ ir will underestimate chromophore depth and vice versa, although the effect is dependent on actual chromophore depth. (note)

  20. Influence of environmental factors on absorption characteristics of suspended particulate matter and CDOM in Liaohe River watershed, northeast China.

    Science.gov (United States)

    Shao, Tiantian; Zheng, Hui; Song, Kaishan; Zhao, Ying; Zhang, Bai

    2017-08-01

    Absorption characteristics of optically active substances, including non-algal particles, phytoplankton, and chromophoric dissolved organic matter (CDOM), were measured in conjunction with environmental factors in five rivers within the Liaohe River watershed. Spectral absorption of non-algal particles [a NAP (λ)] was similar to that of total particles for most samples, suggesting that the absorption of the total particles [a p (λ)] was dominated by a NAP (λ). The CDOM absorption spectra [a CDOM (λ)] of West Liaohe and Taizihe rivers were easily distinguished from those of Hunhe, Liaohe, and East Liaohe rivers. Redundancy analysis indicated that absorption by optically active substances and anthropogenic nutrient disturbances probably resulted in the diversity of water quality parameters. The environmental variables including dissolved organic carbon, total alkalinity (TAlk), and total nitrogen (TN) had a significant correlation with CDOM absorption at 440 nm [a CDOM (440)]. There was almost no correlation between a p (λ) and chlorophyll a, TN, total phosphorus, and TAlk. Moreover, total copper ion concentration and mercury ion concentration had a strong correlation with a p (440), a p (675), a NAP (440), and a NAP (675). The concentration of total aluminum ions exhibited a positive correlation with a p (675) and a NAP (675) (p CDOM (440). Furthermore, the interaction between metal ions and optically active substances provided an insight into particulates and CDOM properties linked to water quality characteristics for rivers in semiarid areas.

  1. Absorptive products

    International Nuclear Information System (INIS)

    Assarsson, P.G.; King, P.A.

    1976-01-01

    Applications for hydrophile gels produced by the radiation induced cross-linking in aqueous solution of polyethylene oxide and starch, as described in Norwegian patent 133501 (INIS RN 281494), such as sanitary napkins (diapers) and sanitary towels, are discussed. The process itself is also discussed and results, expressed as the percentage of insoluble gel and its absorptive capacity for saline solution as functions of the ratio of polyethylene oxide to starch and the radiation dose, are presented. (JIW)

  2. Gamma-ray burst spectra

    International Nuclear Information System (INIS)

    Teegarden, B.J.

    1982-01-01

    A review of recent results in gamma-ray burst spectroscopy is given. Particular attention is paid to the recent discovery of emission and absorption features in the burst spectra. These lines represent the strongest evidence to date that gamma-ray bursts originate on or near neutron stars. Line parameters give information on the temperature, magnetic field and possibly the gravitational potential of the neutron star. The behavior of the continuum spectrum is also discussed. A remarkably good fit to nearly all bursts is obtained with a thermal-bremsstrahlung-like continuum. Significant evolution is observed of both the continuum and line features within most events

  3. Ultraviolet spectra of Mg in liquid helium

    International Nuclear Information System (INIS)

    Moriwaki, Y.; Morita, N.

    1999-01-01

    Emission and absorption spectra of Mg atoms implanted in liquid helium have been observed in the ultraviolet region. We have presented a model of exciplex formation of Mg-He 10 and found that this model is more suitable for understanding the dynamics in the 3s3p 1 P→3s 21 S transition than the bubble model. (orig.)

  4. Particulate and dissolved spectral absorption on the continental shelf of the southeastern United States

    Science.gov (United States)

    Nelson, James R.; Guarda, Sonia

    1995-05-01

    Visible absorption spectra of particulate and dissolved materials were characterized on the continental shelf off the southeastern United States (the South Atlantic Bight), emphasizing cross-shelf and seasonal variability. A coastal front separates turbid coastal waters from clearer midshelf waters. Spatial and seasonal patterns were evident in absorption coefficients for phytoplankton, detritus, and colored dissolved organic matter (CDOM); spectral shape parameters for CDOM and detritus; and phytoplankton chlorophyll-specific absorption. The magnitude of CDOM absorption reflected seasonal differences in freshwater discharge and the salinity of the midshelf waters. In the spring of 1993 (high discharge), CDOM absorption at 443 nm was >10 times that of total particulate absorption between 12 and 50 km offshore (0.28-0.69 m-1 versus 0.027-0.062 m-1) and up to 10 times the CDOM absorption measured in the previous summer (low discharge). Phytoplankton chlorophyll-specific absorption in the blue increased with distance from shore (from shift in phytoplankton species composition (from predominantly diatoms inshore to a cyanobacteria-dominated assemblage midshelf in summer), pigment packaging, and higher carotenoid:chlorophyll with distance from shore.

  5. Temperature dependence of the hydrated electron's excited-state relaxation. I. Simulation predictions of resonance Raman and pump-probe transient absorption spectra of cavity and non-cavity models

    Science.gov (United States)

    Zho, Chen-Chen; Farr, Erik P.; Glover, William J.; Schwartz, Benjamin J.

    2017-08-01

    We use one-electron non-adiabatic mixed quantum/classical simulations to explore the temperature dependence of both the ground-state structure and the excited-state relaxation dynamics of the hydrated electron. We compare the results for both the traditional cavity picture and a more recent non-cavity model of the hydrated electron and make definite predictions for distinguishing between the different possible structural models in future experiments. We find that the traditional cavity model shows no temperature-dependent change in structure at constant density, leading to a predicted resonance Raman spectrum that is essentially temperature-independent. In contrast, the non-cavity model predicts a blue-shift in the hydrated electron's resonance Raman O-H stretch with increasing temperature. The lack of a temperature-dependent ground-state structural change of the cavity model also leads to a prediction of little change with temperature of both the excited-state lifetime and hot ground-state cooling time of the hydrated electron following photoexcitation. This is in sharp contrast to the predictions of the non-cavity model, where both the excited-state lifetime and hot ground-state cooling time are expected to decrease significantly with increasing temperature. These simulation-based predictions should be directly testable by the results of future time-resolved photoelectron spectroscopy experiments. Finally, the temperature-dependent differences in predicted excited-state lifetime and hot ground-state cooling time of the two models also lead to different predicted pump-probe transient absorption spectroscopy of the hydrated electron as a function of temperature. We perform such experiments and describe them in Paper II [E. P. Farr et al., J. Chem. Phys. 147, 074504 (2017)], and find changes in the excited-state lifetime and hot ground-state cooling time with temperature that match well with the predictions of the non-cavity model. In particular, the experiments

  6. Beta spectra. II-Positron spectra

    International Nuclear Information System (INIS)

    Grau, A.; Garcia-Torano, E.

    1981-01-01

    Using the Fermi theory of beta decay, the beta spectra for 30 positron emitters have been computed, introducing a correction factor for unique forbidden transitions. The spectra are ploted vs. energy, once normalised, and tabulated with the related Fermi functions. The average and median energies are calculated. (author)

  7. Rotational structure in molecular infrared spectra

    CERN Document Server

    di Lauro, Carlo

    2013-01-01

    Recent advances in infrared molecular spectroscopy have resulted in sophisticated theoretical and laboratory methods that are difficult to grasp without a solid understanding of the basic principles and underlying theory of vibration-rotation absorption spectroscopy. Rotational Structure in Molecular Infrared Spectra fills the gap between these recent, complex topics and the most elementary methods in the field of rotational structure in the infrared spectra of gaseous molecules. There is an increasing need for people with the skills and knowledge to interpret vibration-rotation spectra in many scientific disciplines, including applications in atmospheric and planetary research. Consequently, the basic principles of vibration-rotation absorption spectroscopy are addressed for contemporary applications. In addition to covering operational quantum mechanical methods, spherical tensor algebra, and group theoretical methods applied to molecular symmetry, attention is also given to phase conventions and their effe...

  8. Light absorption coefficients by phytoplankton pigments, suspended particles and colored dissolved organic matter in the Crimea coastal water (the Black sea) in June 2016

    Science.gov (United States)

    Moiseeva, N.; Churilova, T.; Efimova, T.; Krivenko, O.; Latushkin, A.

    2017-11-01

    Variability of the bio-optical properties of the Crimean coastal waters in June 2016 has been analyzed. The type of vertical distribution chlorophyll a concentration and phytoplankton light absorption coefficients and spectra shape differed between shallow and deeper water. In the deeper water seasonal stratification divided euphotic zone into layers with different environmental conditions. In the deeper part of the euphotic zone (below the thermocline) phytoplankton absorption spectra had local maximum at 550 nm, which was likely to be associated with high abundance of cyanobacteria (Synechococcus sps.) in the phytoplankton community. The concentration of chlorophyll a specific light absorption coefficient of phytoplankton decreased with depth (especially pronounced in the blue domain of the spectrum). In the shallow water the vertical distributions of all absorption properties were relatively homogeneous due to vertical water mixing. In the shallow water non-algal particles light absorption coefficient and its contribution to total particulate absorption were higher than those in the deeper water. The non-algal particles (NAP) and colored dissolved organic matter (CDOM) light absorption spectra were well described by an exponential function with a slope averaging 0.010 nm-1 (SD = 0.001 nm-1) and 0.022 nm-1 (SD = 0.0060 nm-1), correspondingly. The CDOM absorption at 440 nm and slope coefficient varied significantly across the investigated area, which was possibly associated with the terrestrial influences. The assessment of the contribution of phytoplankton, NAP and CDOM to total light absorption showed that CDOM dominated in the absorption at 440 nm.

  9. X-ray Absorption Spectroscopy of the Rare Earth orthophosphates

    International Nuclear Information System (INIS)

    Shuh, D.K.; Terminello, L.J.; Boatner, L.A.; Abraham, M.M.

    1993-06-01

    X-ray Absorption Spectroscopy (XAS) of the Rare Earth (RE) 3d levels yields sharp peaks near the edges as a result of strong, quasi-atomic 3d 10 4f n → 3d- 9 4f n+1 transitions and these transitions exhibit a wealth of spectroscopic features. The XAS measurements of single crystal REPO 4 (RE = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Er) at the 3d edge were performed in the total yield mode at beam line 8-2 at the Stanford Synchrotron Radiation Laboratory (SSRL). The XAS spectra of the RE ions in the orthophosphate matrix generally resemble the XAS of the corresponding RE metal. This is not unexpected and emphasizes the major contribution of the trivalent state to the electronic transitions at the RE 3d edges. These spectra unequivocally identify the transitions originating from well-characterized RE cores and correlate well with previous theoretical investigations

  10. A high-resolution atlas of composite Sloan Digital Sky Survey galaxy spectra

    Science.gov (United States)

    Dobos, László; Csabai, István.; Yip, Ching-Wa; Budavári, Tamás.; Wild, Vivienne; Szalay, Alexander S.

    2012-02-01

    In this work we present an atlas of composite spectra of galaxies based on the data of the Sloan Digital Sky Survey Data Release 7 (SDSS DR7). Galaxies are classified by colour, nuclear activity and star formation activity to calculate average spectra of high signal-to-noise ratio (S/N) and resolution (? at Δλ= 1 Å), using an algorithm that is robust against outliers. Besides composite spectra, we also compute the first five principal components of the distributions in each galaxy class to characterize the nature of variations of individual spectra around the averages. The continua of the composite spectra are fitted with BC03 stellar population synthesis models to extend the wavelength coverage beyond the coverage of the SDSS spectrographs. Common derived parameters of the composites are also calculated: integrated colours in the most popular filter systems, line-strength measurements and continuum absorption indices (including Lick indices). These derived parameters are compared with the distributions of parameters of individual galaxies, and it is shown on many examples that the composites of the atlas cover much of the parameter space spanned by SDSS galaxies. By co-adding thousands of spectra, a total integration time of several months can be reached, which results in extremely low noise composites. The variations in redshift not only allow for extending the spectral coverage bluewards to the original wavelength limit of the SDSS spectrographs, but also make higher spectral resolution achievable. The composite spectrum atlas is available online at .

  11. Biological Action Spectra (invited paper)

    Energy Technology Data Exchange (ETDEWEB)

    Gruijl, F.R. de

    2000-07-01

    Ultraviolet (UV) radiation induces a wide variety of biological responses: ranging in humans from well-known short-term effects like sunburn to long-term effects like skin cancer. The wavelength dependencies ('action spectra') of the responses can differ significantly, depending on the UV-targeted molecules (their absorption spectra), their localisation (transmission to the target depth) and the photochemical reactions involved (e.g. quantum yields, competing reaction). An action spectrum (e.g. of sunburn) is usually determined in a wavelength by wavelength analysis of the response. This is not always possible (e.g. in case of skin cancer), and an action spectrum may then be extracted mathematically from differences in responses to broadband UV sources of various spectral compositions (yielding 'biological spectral weights'). However, relative spectral weights may shift with exposure levels and contributions from different wavelengths may not always add up. Under these circumstances conventional analyses will yield different action spectra for different experimental conditions. (author)

  12. Structural properties and UV to NIR absorption spectra of metal-free phthalocyanine (H2Pc) thin films P. B. Thakor, P. N. Gajjar and A. R. Jani: Different reference systems in the study of structural properties of some simple liquid metals Shazia Bashir, M. S. Rafique, M. Khaleeq-ur-Rahman, Faizan-ul-Haq and B. R. Alvina: CO2 and Nd:YAG laser radiation induced damage in aluminium Smail Bougouffa: The study of atomic transitions by use of Numerov technique in schematic model

    Science.gov (United States)

    El-Nahass, M. M.; Farid, A. M.; Attia, A. A.; Ali, H. A. M.

    The structural properties and absorption spectra of H2Pc thin films have been studied. The films used in these studies were thermally evaporated on glass/quartz substrates with thickness ranging from 60 to 460 nm. The XRD studies of H2Pc thin films showed that the as-deposited films have a-form with monoclinic system. The mean crystallite size (L), the dislocation density (d) and the strain (x) were evaluated. The molecular structure of H2Pc thin films is confirmed by analysis of (FTIR) spectra. The surface morphology of H2Pc thin films was examined by scanning electron microscope. The absorption spectra of H2Pc recorded in the UV - VIS - IR region for the as-deposited and the annealed thin films of different thickness have been analyzed. The spectra showed two absorption bands namely the Q-band and the Soret (B)-band. The Q-band shows its characteristic splitting (Davydove splitting) with DQ = 0.21 eV. Values of some important optical parameters, namely optical absorption coefficient (a¢), molar extinction coefficient (emolar), half-band-width (Dl), electronic dipole strength (q2) and oscillator strength (f) were calculated. The fundamental and the onset of the indirect energy gaps were also determined as 2.47 and 1.4 eV, respectively.

  13. Neutron absorption profile in a reactor moderated by different mixtures of light and heavy waters

    International Nuclear Information System (INIS)

    Nagy, Mohamed E.; Aly, Mohamed N.; Gaber, Fatma A.; Dorrah, Mahmoud E.

    2014-01-01

    Highlights: • We studied neutron absorption spectra in a mixed water moderated reactor. • Changing D 2 O% in moderator induced neutron energy spectral shift. • Most of the neutrons absorbed in control rods were epithermal. • Control rods worth changes were not proportional to changes of D 2 O% in moderator. • Control rod arrangement influenced the neutronic behavior of the reactor. - Abstract: A Monte-Carlo parametric study was carried out to investigate the neutron absorption profile in a model of LR-0 reactor when it is moderated by different mixtures of heavy/light waters at molecular ratios ranging from 0% up to 100% D 2 O at increments of 10% in D 2 O. The tallies included; neutron absorption profiles in control rods and moderator, and neutron capture profile in 238 U. The work focused on neutron absorption in control rods entailing; total mass of control rods needed to attain criticality, neutron absorption density and total neutron absorption in control rods at each of the studied mixed water moderators. The aim was to explore whether thermal neutron poisons are the most suitable poisons to be used in control rods of nuclear reactors moderated by mixed heavy/light water moderators

  14. Theoretical investigations of molecular wires: Electronic spectra and electron transport

    Science.gov (United States)

    Palma, Julio Leopoldo

    The results of theoretical and computational research are presented for two promising molecular wires, the Nanostar dendrimer, and a series of substituted azobenzene derivatives connected to aluminum electrodes. The electronic absorption spectra of the Nanostar (a phenylene-ethynylene dendrimer attached to an ethynylperylene chromophore) were calculated using a sequential Molecular Dynamics/Quantum Mechanics (MD/QM) method to perform an analysis of the temperature dependence of the electronic absorption process. We modeled the Nanostar as a series of connected units, and performed MD simulations for each chromophore at 10 K and 300 K to study how the temperature affected the structures and, consequently, the spectra. The absorption spectra of the Nanostar were computed using an ensemble of 8000 structures for each chromophore. Quantum Mechanical (QM) ZINDO/S calculations were performed for each conformation in the ensemble, including 16 excited states, for a total of 128,000 excitation energies. The spectral intensity was then scaled linearly with the number of conjugated units. Our calculations for both the individual chromophores and the Nanostar, are in good agreement with experiments. We explain in detail the effects of temperature and the consequences for the absorption process. The second part of this thesis presents a study of the effects of chemical substituents on the electron transport properties of the azobenzene molecule, which has been proposed recently as a component of a light-driven molecular switch. This molecule has two stable conformations (cis and trans) in its electronic ground state, with considerable differences in their conductance. The electron transport properties were calculated using first-principles methods combining non-equilibrium Green's function (NEGF) techniques with density functional theory (DFT). For the azobenzene studies, we included electron-donating groups and electron-withdrawing groups in meta- and ortho-positions with

  15. Band resolution of optical spectra of solvated electrons in water, alcohols, and tetrahydrofuran

    International Nuclear Information System (INIS)

    Jou, F.-Y.; Freeman, G.R.

    1979-01-01

    The optical absorption spectra of solvated electrons in water, alcohols, and tetrahydrofuran are empirically resolved into two Gaussian bands and a continuum tail. The first Gaussian band covers most of the low energy side of the spectrum. The second Gaussian band lies at an energy slightly above that of the absorption maximum of the total spectrum. With the exception of tert-butyl alcohol, in water and alcohols the following were observed: (a) the first Gaussian bands have the same half-width, but the oscillator strength in water is about double that in an alcohol; (b) the second Gaussian bands have similar half-widths and oscillator strengths; (c) the continuum tails have similar half-widths, yet that in water possesses only about one third as much oscillator strength as the one in alcohol. In tert-butyl alcohol and tetrahydrofuran the first Gaussian band and the continuum tail each carry nearly half of the total oscillator strength. (author)

  16. Particle-in-a-box model of exciton absorption and electroabsorption in conjugated polymers

    Science.gov (United States)

    Pedersen, Thomas G.

    2000-12-01

    The recently proposed particle-in-a-box model of one-dimensional excitons in conjugated polymers is applied in calculations of optical absorption and electroabsorption spectra. It is demonstrated that for polymers of long conjugation length a superposition of single exciton resonances produces a line shape characterized by a square-root singularity in agreement with experimental spectra near the absorption edge. The effects of finite conjugation length on both absorption and electroabsorption spectra are analyzed.

  17. Infrared spectra of jennite and tobermorite from first-principles

    Energy Technology Data Exchange (ETDEWEB)

    Vidmer, Alexandre, E-mail: alexandre@vidmer.com; Sclauzero, Gabriele; Pasquarello, Alfredo

    2014-06-01

    The infrared absorption spectra of jennite, tobermorite 14 Å, anomalous tobermorite 11 Å, and normal tobermorite 11 Å are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized resulting in structures which agree with previous studies. The vibrational frequencies and modes are obtained for each mineral. The vibrational density of states is analyzed through extensive projections on silicon tetrahedra, oxygen atoms, OH groups, and water molecules. The coupling with the electric field is achieved through the use of density functional perturbation theory, which yields Born effective charges and dielectric constants. The simulated absorption spectra reproduce well the experimental spectra, thereby allowing for a detailed interpretation of the spectral features in terms of the underlying vibrational modes. In the far-infrared part of the absorption spectra, the interplay between Ca and Si related vibrations leads to differences which are sensitive to the calcium/silicon ratio of the mineral.

  18. Approximation of Moessbauer spectra of metallic glasses

    International Nuclear Information System (INIS)

    Miglierini, M.; Sitek, J.

    1988-01-01

    Moessbauer spectra of iron-rich metallic glasses are approximated by means of six broadened lines which have line position relations similar to those of α-Fe. It is shown via the results of the DISPA (dispersion mode vs. absorption mode) line shape analysis that each spectral peak is broadened owing to a sum of Lorentzian lines weighted by a Gaussian distribution in the peak position. Moessbauer parameters of amorphous metallic Fe 83 B 17 and Fe 40 Ni 40 B 20 alloys are presented, derived from the fitted spectra. (author). 2 figs., 2 tabs., 21 refs

  19. Crystal-field spectra of fassaite from the Angra dos Reis meteorite

    Energy Technology Data Exchange (ETDEWEB)

    Mao, H K; Bell, P M; Virgo, D [Carnegie Institution of Washington, D.C. (USA)

    1977-06-01

    Fassaitic pyroxene from the Angra dos Reis meteorite has striking spectral properties. The /sup 57/Fe Moessbauer spectra show no Fe/sup 3 +/, and thus the absorption is thought to originate from a complex charge-transfer process. Intense absorption at 480 nm dominates the spectrum of the meteorite and may be important in the interpretation of telescope spectra of objects in space.

  20. Structure and dynamics in liquid water from x-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Wernet, Philippe

    2009-01-01

    Oxygen K-edge x-ray absorption spectra of water are discussed. The spectra of gas-phase water, liquid water and ice illustrate the sensitivity of oxygen K-edge x-ray absorption spectroscopy to hydrogen bonding in water. Transmission mode spectra of amorphous and crystalline ice are compared to x-ray Raman spectra of ice. The good agreement consolidates the experimental spectrum of crystalline ice and represents an incentive for theoretical calculations of the oxygen K-edge absorption spectrum of crystalline ice. Time-resolved infrared-pump and x-ray absorption probe results are finally discussed in the light of this structural interpretation.

  1. M-edge x-ray absorption spectroscopy: A new tool for dilute mixed-valent materials

    International Nuclear Information System (INIS)

    Kaindl, G.; Brewer, W.D.; Kalkowski, G.; Holtzberg, F.

    1983-01-01

    The valence of Tm compounds is derived from M/sub V/ x-ray absorption spectra recorded by total electron yield under ultra-high-vacuum conditions. For mixed-valent systems the spectra are superpositions of Tm 3+ (three lines) and Tm 2+ (one line) components, providing accurate mean valence values even in highly dilute systems, such as Tm/sub x/Y/sub 1-x/Se, which agree well with those from lattice constant systematics. A surface valence change on TmS(100) is identified as an initial-state effect

  2. [Seasonal changes of optical absorption properties of river and lake in East Liaohe River basin, Northeast China].

    Science.gov (United States)

    Song, Yan Yan; Su, Dong Hui; Shao, Tian Tian

    2017-06-18

    The absorption characteristics of optically active constituents (OACs) in water column are important optical properties and basic parameters of establishing the inverse analysis model. Comparative analyses about seasonal variability of the optical absorption characteristics (phytoplankton, non-algal particles and chromophoric dissolved organic matter absorption characteristics) and water quality status of East Liaohe River basin were conducted based on the water samples in Erlong-hu Reservoir collected in June, September and October of 2011 and samples in East Liaohe River in October of 2012. The results demonstrated that the eutrophication status of Erlonghu Reservoir was lower in June, eutrophic in September and moderately eutrophic in October. Some of the sampling points of the East Liaohe River belonged to the middle trophic level and the other part belonged to the eutrophic level. The absorption coefficient of each component of water increased with increasing nutrient level. Besides, the absorption spectra of total suspended particulate of Erlonghu Reservoir in June and October were similar to that of non-algal particles, and chromophoric dissolved organic matter (CDOM) contributed most to the total absorption of water. The absorption spectra of total suspended particulate matter in September were similar to that of phytoplankton and phytoplankton was the dominant contributor to the total absorption. For samples of Erlonghu Reservoir in June and September, a ph (440) and total phosphorus (TP) were correlated closely with each other. Significant correlation between a ph (440) and dissolved organic carbon (DOC) of Erlonghu Reservoir in June was observed, while a d (440) was only correlated with Chla. There were positive correlations between a ph (675) and Chla, Carlson index (TLI) in Erlonghu Reservoir (September) and East Liaohe River. Obvious differences of water optical properties were found between river and lake located in the East Liaohe River basin as

  3. Multi-nucleon pion absorption in the 4He(π+,ppp)n reaction

    International Nuclear Information System (INIS)

    Weber, P.; McAlister, J.; Olszewski, R.; Feltham, A.; Hanna, M.; Johnson, R.R.; Pavan, M.; Ponting, C.; Rozon, F.M.; Sevior, M.; Sossi, V.; Vetterli, D.; Humphrey, D.; Lolos, G.J.; Papandreou, Z.; Tacik, R.; Ottewell, D.; Sheffer, G.; Smith, G.R.; Mardor, Y.; May-Tal, S.

    1990-08-01

    Three-proton emission cross sections for the 4 He(π + ,ppp)n reaction were measured at an incident pion kinetic energy of T pi + =165 MeV over a wide angular range in a kinematically complete experiment. Angular correlations, missing momentum distributions and energy spectra are compared with three- and four-body phase space Monte Carlo calculations. The results provide strong evidence that most of the three-proton coincidences result from three-nucleon absorption. From phase-space integration the total three-nucleon absorption cross section is estimated to be σ 3N =4.8 ± 1.0 mb. The cross section involving four nucleons is small and is estimated to be σ 4N 4 He, multi-nucleon pion absorption seems to represent only a small fraction. (Author) (40 refs., 3 tabs., 15 figs.)

  4. Agnostic stacking of intergalactic doublet absorption: measuring the Ne VIII population

    Science.gov (United States)

    Frank, Stephan; Pieri, Matthew M.; Mathur, Smita; Danforth, Charles W.; Shull, J. Michael

    2018-05-01

    We present a blind search for doublet intergalactic metal absorption with a method dubbed `agnostic stacking'. Using a forward-modelling framework, we combine this with direct detections in the literature to measure the overall metal population. We apply this novel approach to the search for Ne VIII absorption in a set of 26 high-quality COS spectra. We probe to an unprecedented low limit of log N>12.3 at 0.47≤z ≤1.34 over a path-length Δz = 7.36. This method selects apparent absorption without requiring knowledge of its source. Stacking this mixed population dilutes doublet features in composite spectra in a deterministic manner, allowing us to measure the proportion corresponding to Ne VIII absorption. We stack potential Ne VIII absorption in two regimes: absorption too weak to be significant in direct line studies (12.3 13.7). We do not detect Ne VIII absorption in either regime. Combining our measurements with direct detections, we find that the Ne VIII population is reproduced with a power-law column density distribution function with slope β = -1.86 ^{+0.18 }_{ -0.26} and normalization log f_{13.7} = -13.99 ^{+0.20 }_{ -0.23}, leading to an incidence rate of strong Ne VIII absorbers dn/dz =1.38 ^{+0.97 }_{ -0.82}. We infer a cosmic mass density for Ne VIII gas with 12.3 value significantly lower that than predicted by recent simulations. We translate this density into an estimate of the baryon density Ωb ≈ 1.8 × 10-3, constituting 4 per cent of the total baryonic mass.

  5. Electronic spectra of astrophysically interesting cations

    Energy Technology Data Exchange (ETDEWEB)

    Maier, John P., E-mail: j.p.maier@unibas.ch; Rice, Corey A., E-mail: j.p.maier@unibas.ch; Mazzotti, Fabio J., E-mail: j.p.maier@unibas.ch; Johnson, Anatoly, E-mail: j.p.maier@unibas.ch [Department of Chemistry, University of Basel, Klingelbergstr. 80, CH-4056 Basel (Switzerland)

    2015-01-22

    The electronic spectra of polyacetylene cations were recorded at 20K in the laboratory in an ion trap instrument. These can then be compared with diffuse interstellar band (DIB) absorptions. Examination of recently published data shows that the attribution of a weak DIB at ∼506.9 nm to diacetylene cation is not justified. Study of the higher excited electronic states of polyacetylene cations shows that their widths can still be sufficiently narrow for consideration as DIB carriers.

  6. THz induced nonlinear absorption in ZnTe

    DEFF Research Database (Denmark)

    Pedersen, Pernille Klarskov; Jepsen, Peter Uhd

    2015-01-01

    Absorption spectra of ZnTe during strong-field THz interaction are investigated. Bleaching of the difference phonon modes below the fundamental TO mode is observed when field strengths higher than 4 MV/cm are applied.......Absorption spectra of ZnTe during strong-field THz interaction are investigated. Bleaching of the difference phonon modes below the fundamental TO mode is observed when field strengths higher than 4 MV/cm are applied....

  7. A cylindrical furnace for absorption spectral studies

    Indian Academy of Sciences (India)

    A cylindrical furnace with three heating zones, capable of providing a temperature of 1100°C, has been fabricated to enable recording of absorption spectra of high temperature species. The temperature of the furnace can be controlled to ± 1°C of the set temperature. The salient feature of this furnace is that the material ...

  8. Spectra of Graphs

    NARCIS (Netherlands)

    Brouwer, A.E.; Haemers, W.H.

    2012-01-01

    This book gives an elementary treatment of the basic material about graph spectra, both for ordinary, and Laplace and Seidel spectra. The text progresses systematically, by covering standard topics before presenting some new material on trees, strongly regular graphs, two-graphs, association

  9. Iron absorption studies

    International Nuclear Information System (INIS)

    Ekenved, G.

    1976-01-01

    The main objective of the present work was to study iron absorption from different iron preparations in different types of subjects and under varying therapeutic conditions. The studies were performed with different radioiron isotope techniques and with a serum iron technique. The preparations used were solutions of ferrous sulphate and rapidly-disintegrating tablets containing ferrous sulphate, ferrous fumarate and ferrous carbonate and a slow-release ferrous sulphate tablet of an insoluble matrix type (Duroferon Durules). The serum iron method was evaluated and good correlation was found between the serum iron response and the total amount of iron absorbed after an oral dose of iron given in solution or in tablet form. New technique for studying the in-vivo release properties of tablets was presented. Iron tablets labelled with a radio-isotope were given to healthy subjects. The decline of the radioactivity in the tablets was followed by a profile scanning technique applied to different types of iron tablets. The release of iron from the two types of tablets was shown to be slower in vivo than in vitro. It was found that co-administration of antacids and iron tablets led to a marked reduction in the iron absorption and that these drugs should not be administered sumultaneously. A standardized meal markedly decreased the absorbability of iron from iron tablets. The influence of the meal was more marked with rapidly-disintegrating than with slow-release ferrous sulphate tablets. The absorption from rapidly-disintegrating and slow-release ferrous sulphate tablets was compared under practical clinical conditions during an extended treatment period. The studies were performed in healthy subjects, blood donors and patients with iron deficiency anaemia and it was found that the absorption of iron from the slow-release tablets was significantly better than from the rapidly-disintegrating tablets in all three groups of subjects. (author)

  10. Broadband and wide angle near-unity absorption in graphene-insulator-metal thin film stacks

    Science.gov (United States)

    Zhang, H. J.; Zheng, G. G.; Chen, Y. Y.; Xu, L. H.

    2018-05-01

    Broadband unity absorption in graphene-insulator-metal (GIM) structures is demonstrated in the visible (VIS) and near-infrared (NIR) spectra. The spectral characteristics possess broadband absorption peaks, by simply choosing a stack of GIM, while no nanofabrication steps and patterning are required, and thus can be easily fabricated to cover a large area. The electromagnetic (EM) waves can be entirely trapped and the absorption can be greatly enhanced are verified with the finite-difference time-domain (FDTD) and rigorous coupled wave analysis (RCWA) methods. The position and the number of the absorption peak can be totally controlled by adjusting the thickness of the insulator layer. The proposed absorber maintains high absorption (above 90%) for both transverse electric (TE) and transverse magnetic (TM) polarizations, and for angles of incidence up to 80°. This work opens up a promising approach to realize perfect absorption (PA) with ultra-thin film, which could implicate many potential applications in optical detection and optoelectronic devices.

  11. Reflectance spectra of subarctic lichens

    International Nuclear Information System (INIS)

    Petzold, D.E.; Goward, S.N.

    1988-01-01

    Lichens constitute a major portion of the ground cover of high latitude environments, but little has been reported concerning their in situ solar spectral reflectance properties. Knowledge of these properties is important for the interpretation of remotely sensed observations from high latitude regions, as well as in studies of high latitude ecology and energy balance climatology. The spectral reflectance of common boreal vascular plants is similar to that of vascular plants of the mid latitudes. The dominant lichens, in contrast, display variable reflectance patterns in visible wavelengths. The relative reflectance peak at 0.55 μm, common to green vegetation, is absent or indistinct in spectra of pervasive boreal forest and tundra lichens, despite the presence of chlorophyll in the inner algal cells. Lichens of the dominant genus, Cladina, display strong absorption of ultraviolet energy and short-wavelength blue light relative to their absorption in other visible wavelengths. Since the Cladinae dominate both the surface vegetation in open woodlands of the boreal forest and the low arctic tundra, their unusual spectral reflectance patterns will enable accurate monitoring of the boreal forest-tundra ecotone and detection of its vigor and movement in the future. (author)

  12. Reflectance spectra of subarctic lichens

    Science.gov (United States)

    Petzold, Donald E.; Goward, Samuel N.

    1988-01-01

    Lichens constitute a major portion of the ground cover of high latitude environments, but little has been reported concerning their in situ solar spectral reflectance properties. Knowledge of these properties is important for the interpretation of remotely sensed observations from high latitude regions, as well as in studies of high latitude ecology and energy balance climatology. The spectral reflectance of common boreal vascular plants is similar to that of vascular plants of the midlatitudes. The dominant lichens, in contrast, display variable reflectance patterns in visible wavelengths. The relative reflectance peak at 0.55 microns, common to green vegetation, is absent or indistinct in spectra of pervasive boreal forest and tundra lichens, despite the presence of chlorophyll in the inner algal cells. Lichens of the dominant genus, Cladina, display strong absorption of ultraviolet energy and short-wavelength blue light relative to their absorption in other visible wavelengths. Since the Cladinae dominate both the surface vegetation in open woodlands of the boreal forest and the low arctic tundra, their unusual spectral reflectance patterns will enable accurate monitoring of the boreal forest-tundra ecotone and detection of its vigor and movement in the future.

  13. A comparison of the performance of a fundamental parameter method for analysis of total reflection X-ray fluorescence spectra and determination of trace elements, versus an empirical quantification procedure

    Science.gov (United States)

    W(egrzynek, Dariusz; Hołyńska, Barbara; Ostachowicz, Beata

    1998-01-01

    The performance has been compared of two different quantification methods — namely, the commonly used empirical quantification procedure and a fundamental parameter approach — for determination of the mass fractions of elements in particulate-like sample residues on a quartz reflector measured in the total reflection geometry. In the empirical quantification procedure, the spectrometer system needs to be calibrated with the use of samples containing known concentrations of the elements. On the basis of intensities of the X-ray peaks and the known concentration or mass fraction of an internal standard element, by using relative sensitivities of the spectrometer system the concentrations or mass fractions of the elements are calculated. The fundamental parameter approach does not require any calibration of the spectrometer system to be carried out. However, in order to account for an unknown mass per unit area of a sample and sample nonuniformity, an internal standard element is added. The concentrations/mass fractions of the elements to be determined are calculated during fitting a modelled X-ray spectrum to the measured one. The two quantification methods were applied to determine the mass fractions of elements in the cross-sections of a peat core, biological standard reference materials and to determine the concentrations of elements in samples prepared from an aqueous multi-element standard solution.

  14. Optical absorption of charged excitons in semiconducting carbon nanotubes

    DEFF Research Database (Denmark)

    Rønnow, Troels Frimodt; Pedersen, Thomas Garm; Cornean, Horia

    2012-01-01

    In this article we examine the absorption coefficient of charged excitons in carbon nanotubes. We investigate the temperature and damping dependence of the absorption spectra. We show that the trion peak in the spectrum is asymmetric for temperatures greater than approximately 1 K whereas...

  15. Measurements of Narrow Mg II Associated Absorption Doublets with ...

    Indian Academy of Sciences (India)

    2016-01-27

    Jan 27, 2016 ... The measurement of the variations of absorption lines over time is a good method to study the physical conditions of absorbers. In this paper, we measure the variations of the line strength of 36 narrow Mg II2796, 2803 associated absorption doublets, which are imprinted on 31 quasar spectra with two ...

  16. Modeling of XANES-spectra with the FEFF-program

    Energy Technology Data Exchange (ETDEWEB)

    Bosman, E; Thieme, J, E-mail: e.bosman@gmx.d, E-mail: jthieme@gwdg.d [Institute for X-Ray Physics, Georg-August-University Gottingen, Friedrich-Hund-Platz 1, 37077 Gottingen (Germany)

    2009-09-01

    The aim of this project is the calculation of the absorption coefficient {mu} of x-ray absorption spectra as a function of energy and a comparison with experimental data. A characteristic fine structure can be found in x-ray absorption spectra (XAS) consisting of the XANES (X-Ray Absorption Near Edge Structure) and the EXAFS (Extended X-Ray Absorption Fine Structure) region. XANES is characterized by multiple scattering and provides information about coordination chemistry and bonding angles of the irradiated sample. The program FEFF 8.4 was used for the calculations of the absorption K-edge spectra. FEFF was generated for ab initio multiple scattering calculations of X-ray Absorption Fine Structure (XAFS) of atom-clusters. The code yields scattering amplitudes, phases and other quantities. We computed {mu} at the K-edge of several elements like Ti, S and Fe. For this purpose, clusters of Na{sub 2}SO{sub 4}, Ba{sub 2}TiO{sub 4}, FeS{sub 2}, CaSO{sub 2} 2(H {sub 2}O) were used, working with several space groups. Some of the calculations are consistent with the results of the experiments, but others show energy shifts in the range of some eV. In summary, the FEFF calculations and the experimental data exhibit similarities as well as deviations. By using trimming parameters, deviations could be eliminated to a certain extent, which will be presented.

  17. Aerosol Absorption Measurements in MILAGRO.

    Science.gov (United States)

    Gaffney, J. S.; Marley, N. A.; Arnott, W. P.; Paredes-Miranda, L.; Barnard, J. C.

    2007-12-01

    to carbonyl- and nitro- functional groups on conjugated and aromatic organic structures (e.g. PAH, and terpene derived products). Using 12-hour fine (0.1-1.0 micron) aerosol samples collected in the field on quartz filters, uv/vis and infrared spectra were obtained in the laboratory using integrating spheres and diffuse reflectance spectroscopy, respectively. An inter-comparison of the "real-time" measurements made by the photo-acoustic, aethalometer and MAAP techniques have been described. In addition, the in situ aethalometer (seven-channel) results are compared with continuous integrating sphere uv-visible spectra to examine the angstrom absorption coefficient variance. These results will be briefly overviewed and the specific posters detailing these results will be highlighted highlighted. This work was performed as part of the Department of Energy's Megacity Aerosol Experiment - Mexico City under the support of the Atmospheric Science Program. "This researchwas supported by the Office of Science (BER), U. S. Department of Energy, Grant No. DE-FG02-07ER64329.

  18. Management of light absorption in extraordinary optical transmission based ultra-thin-film tandem solar cells

    International Nuclear Information System (INIS)

    Mashooq, Kishwar; Talukder, Muhammad Anisuzzaman

    2016-01-01

    polygon, total absorption remains approximately the same. However, the total absorption suffers significantly if the holes are triangle. The transmission spectra of incident light into the bottom subcell, and hence the absorption, change significantly for square and circle holes if the active materials change to cadmium selenide (CdSe) and cadmium telluride (CdTe) in the top and bottom subcells, respectively. Although the intermediate metal layer may induce electron-hole pair recombination due to surface defects, the short-circuit current density of an ultra-thin plasmonic solar cell with an intermediate metal layer with two-dimensional hole array is >9% of that of a structure without the intermediate metal layer.

  19. Management of light absorption in extraordinary optical transmission based ultra-thin-film tandem solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Mashooq, Kishwar; Talukder, Muhammad Anisuzzaman, E-mail: anis@eee.buet.ac.bd [Department of Electrical and Electronic Engineering, Bangladesh University of Engineering and Technology, Dhaka 1205 (Bangladesh)

    2016-05-21

    polygon, total absorption remains approximately the same. However, the total absorption suffers significantly if the holes are triangle. The transmission spectra of incident light into the bottom subcell, and hence the absorption, change significantly for square and circle holes if the active materials change to cadmium selenide (CdSe) and cadmium telluride (CdTe) in the top and bottom subcells, respectively. Although the intermediate metal layer may induce electron-hole pair recombination due to surface defects, the short-circuit current density of an ultra-thin plasmonic solar cell with an intermediate metal layer with two-dimensional hole array is >9% of that of a structure without the intermediate metal layer.

  20. Improving interpretation of infrared spectra for OM characterization by subtraction of spectra from incinerated samples

    Science.gov (United States)

    Ellerbrock, Ruth H.; Gerke, Horst H.; Leue, Martin

    2017-04-01

    Non-destructive methods such as diffuse reflectance infrared Fourier transform spectroscopy (DRIFT) have been applied to characterize organic matter (OM) at intact structural surfaces among others. However, it is often difficult to distinguish effects of organic components on DRIFT signal intensities from those of mineral components. The objective of this study was to re-evaluate DRIFT spectra from intact earthworm burrow walls and coated cracks to improve the interpretation of C-H and C=O bands. We compared DRIFT and transmission Fourier transform infrared (FTIR) spectra of entire samples that were from the same pedogenetic soil horizon, but different in mineral composition and texture (i.e., glacial till versus loess). Spectra of incinerated samples were subtracted from the original spectra. Transmission FTIR and DRIFT spectra were almost identical for entire soil samples. However, the DRIFT spectra were affected by the bulk mode bands (i.e., wavenumbers 2000 to 1700 cm-1) that affected spectral resolution and reproducibility. The ratios between C-H and C=O band intensities as indicator for OM quality obtained with DRIFT were smaller than those obtained from transmission FTIR. A spectral subtraction procedure was found to reduce effects of mineral absorption bands on DRIFT spectra allowing an improved interpretation. DRIFT spectroscopy as a non-destructive method for analyzing OM composition at intact surfaces in structured soils could be calibrated with information obtained with the more detailed transmission FTIR and complementary methods.