WorldWideScience

Sample records for spectroscopy theory annual

  1. Annual reports on NMR spectroscopy

    CERN Document Server

    Webb, Graham A; McCarthy, M J

    1995-01-01

    Over recent years, no other technique has grown to such importance as that of NMR spectroscopy. It is used in all branches of science where precise structural determination is required and where the nature of interactions and reactions in solution is being studied. Annual Reports on NMR Spectroscopy has established itself as a means for the specialist and non-specialist alike to become familiar with new applications of the technique in all branches of chemistry, including biochemistry, and pharmaceutics. This volume focuses on theoretical aspects of NMR nuclear shielding and on applications of

  2. Theory and spectroscopy

    Science.gov (United States)

    Stanton, John F.

    2015-05-01

    The interaction between quantum-mechanical theory and spectroscopy is one of the most fertile interfaces in all of science, and has a richly storied history. Of course it was spectroscopy that provided essentially all of the evidence that not all was well (or, perhaps more correctly put, complete) with the world of 19th century classical physics. From the discoveries of the dark lines in the solar spectrum by Fraunhöfer in 1814 to the curiously simple geometric formula discovered seventy years later that described the hydrogen atom spectrum, spectroscopy and spectroscopists have consistently identified the areas of atomic and molecular science that are most in need of hard thinking by theoreticians. The rest of the story, of course, is well-known: spectroscopic results were used to understand and motivate the theory of radioactivity and ultimately the quantum theory, first in its immature form that was roughly contemporaneous with the first World War, and then the Heisenberg-Schrödinger-Dirac version that has withstood the test of time. Since the basic principles of quantum mechanics ware first understood, the subject has been successfully used to understand the patterns found in spectra, and how these relate to molecular structure, symmetry, energy levels, and dynamics. But further understanding required to attain these intellectual achievements has often come only as a result of vital and productive interactions between theoreticians and spectroscopists (of course, many people have strengths in both areas). And indeed, a field that might be termed "theoretical spectroscopy" was cultivated and is now an important part of modern molecular science.

  3. [Nuclear theory: Annual report

    International Nuclear Information System (INIS)

    Iachello, F.; Alhassid, Y.; Kusnezov, D.

    1991-01-01

    This report discusses topics on : nuclear structure models; algebraic models of hadronic structure; nuclear reactions; hot rotating nuclei; chaos in nuclei; signatures of the quark-gluon plasma; hadronic spectroscopy; octupole collectivity in nuclei; finite-temperature methods for the many-body problem; and classical limit of algebraic hamiltonians

  4. Theory overview on spectroscopy

    International Nuclear Information System (INIS)

    Ali, Ahmed

    2011-08-01

    A theoretical overview of the exotic spectroscopy in the charm and beauty quark sector is presented. These states are unexpected harvest from the e + e - and hadron colliders and a permanent abode for the majority of them has yet to be found. We argue that some of these states, in particular the Y b (10890) and the recently discovered states Z b (10610) and Z b (10650), discovered by the Belle collaboration are excellent candidates for tetraquark states [bq][ anti b anti q], with q=u,d light quarks. Theoretical analyses of the Belle data carried out in the tetraquark context is reviewed. (orig.)

  5. Evanescent spectroscopy - theory and experiment

    OpenAIRE

    Karabchevsky, Alina

    2014-01-01

    Outline1 Introduction2 Literature Overview3 Photonic-Plasmonic WaveguideStructureModellingTheory4 ResultsOptical TransmittanceLoss of Fundamental Mode in a Gold RegionOptical Surface Intensity5 NIR Spectroscopy - Experiment6 Conclusions7 Acknowledgements

  6. Near edge x-ray spectroscopy theory

    International Nuclear Information System (INIS)

    1994-01-01

    We propose to develop a quantitative theory of x-ray spectroscopies in the near edge region, within about 100 eV of threshold. These spectroscopies include XAFS (X-ray absorption fine structure), photoelectron diffraction (PD), and diffraction anomalous fine structure (DAFS), all of which are important tools for structural studies using synchrotron radiation x-ray sources. Of primary importance in these studies are many-body effects, such as the photoelectron self-energy, and inelastic losses. A better understanding of these quantities is needed to obtain theories without adjustable parameters. We propose both analytical and numerical calculations, the latter based on our x-ray spectroscopy codes FEFF

  7. Theory of attosecond absorption spectroscopy in krypton

    DEFF Research Database (Denmark)

    Baggesen, Jan Conrad; Lindroth, Eva; Madsen, Lars Bojer

    2012-01-01

    A theory for time-domain attosecond pump–attosecond probe photoabsorption spectroscopy is formulated and related to the atomic response. The theory is illustrated through a study of attosecond absorption spectroscopy in krypton. The atomic parameters entering the formulation such as energies...... of the hole in this manner. In a second example, a hole is created in an inner shell by the first pulse, and the second probe pulse couples an even more tightly bound state to that hole. The hole decays in this example by Auger electron emission, and the absorption spectroscopy follows the decay of the hole...

  8. Theory for Nonlinear Spectroscopy of Vibrational Polaritons

    OpenAIRE

    Ribeiro, RF; Dunkelberger, AD; Xiang, B; Xiong, W; Simpkins, BS; Owrutsky, JC; Yuen-Zhou, J

    2017-01-01

    Molecular polaritons have gained considerable attention due to their potential to control nanoscale molecular processes by harnessing electromagnetic coherence. Although recent experiments with liquid-phase vibrational polaritons have shown great promise for exploiting these effects, significant challenges remain in interpreting their spectroscopic signatures. In this letter, we develop a quantum-mechanical theory of pump-probe spectroscopy for this class of polaritons based on the quantum La...

  9. Theory, modeling and simulation: Annual report 1993

    Energy Technology Data Exchange (ETDEWEB)

    Dunning, T.H. Jr.; Garrett, B.C.

    1994-07-01

    Developing the knowledge base needed to address the environmental restoration issues of the US Department of Energy requires a fundamental understanding of molecules and their interactions in insolation and in liquids, on surfaces, and at interfaces. To meet these needs, the PNL has established the Environmental and Molecular Sciences Laboratory (EMSL) and will soon begin construction of a new, collaborative research facility devoted to advancing the understanding of environmental molecular science. Research in the Theory, Modeling, and Simulation program (TMS), which is one of seven research directorates in the EMSL, will play a critical role in understanding molecular processes important in restoring DOE`s research, development and production sites, including understanding the migration and reactions of contaminants in soils and groundwater, the development of separation process for isolation of pollutants, the development of improved materials for waste storage, understanding the enzymatic reactions involved in the biodegradation of contaminants, and understanding the interaction of hazardous chemicals with living organisms. The research objectives of the TMS program are to apply available techniques to study fundamental molecular processes involved in natural and contaminated systems; to extend current techniques to treat molecular systems of future importance and to develop techniques for addressing problems that are computationally intractable at present; to apply molecular modeling techniques to simulate molecular processes occurring in the multispecies, multiphase systems characteristic of natural and polluted environments; and to extend current molecular modeling techniques to treat complex molecular systems and to improve the reliability and accuracy of such simulations. The program contains three research activities: Molecular Theory/Modeling, Solid State Theory, and Biomolecular Modeling/Simulation. Extended abstracts are presented for 89 studies.

  10. Theory, modeling and simulation: Annual report 1993

    International Nuclear Information System (INIS)

    Dunning, T.H. Jr.; Garrett, B.C.

    1994-07-01

    Developing the knowledge base needed to address the environmental restoration issues of the US Department of Energy requires a fundamental understanding of molecules and their interactions in insolation and in liquids, on surfaces, and at interfaces. To meet these needs, the PNL has established the Environmental and Molecular Sciences Laboratory (EMSL) and will soon begin construction of a new, collaborative research facility devoted to advancing the understanding of environmental molecular science. Research in the Theory, Modeling, and Simulation program (TMS), which is one of seven research directorates in the EMSL, will play a critical role in understanding molecular processes important in restoring DOE's research, development and production sites, including understanding the migration and reactions of contaminants in soils and groundwater, the development of separation process for isolation of pollutants, the development of improved materials for waste storage, understanding the enzymatic reactions involved in the biodegradation of contaminants, and understanding the interaction of hazardous chemicals with living organisms. The research objectives of the TMS program are to apply available techniques to study fundamental molecular processes involved in natural and contaminated systems; to extend current techniques to treat molecular systems of future importance and to develop techniques for addressing problems that are computationally intractable at present; to apply molecular modeling techniques to simulate molecular processes occurring in the multispecies, multiphase systems characteristic of natural and polluted environments; and to extend current molecular modeling techniques to treat complex molecular systems and to improve the reliability and accuracy of such simulations. The program contains three research activities: Molecular Theory/Modeling, Solid State Theory, and Biomolecular Modeling/Simulation. Extended abstracts are presented for 89 studies

  11. Aspects of statistical spectroscopy relevant to effective-interaction theory

    International Nuclear Information System (INIS)

    French, J.B.

    1975-01-01

    The three aspects of statistical spectroscopy discussed in this paper are the information content of complex spectra: procedures for spectroscopy in huge model spaces, useful in effective-interaction theory; and practical ways of identifying and calculating measurable parameters of the effective Hamiltonian and other operators, and of comparing different effective Hamiltonians. (4 figures) (U.S.)

  12. Theory for electrochemical impedance spectroscopy of ...

    Indian Academy of Sciences (India)

    Shweta Dhillon

    generalize phenomenological theory for the Randles-Ershler admittance at the electrode with double layer capacitance ..... impedance (equation 12) curves accounting for the elec- ..... R.K. thanks University of Delhi for the financial support.

  13. Large volumes and spectroscopy of walking theories

    DEFF Research Database (Denmark)

    Del Debbio, L.; Lucini, B.; Patella, A.

    2016-01-01

    A detailed investigation of finite-size effects is performed for SU(2) gauge theory with two fermions in the adjoint representation, which previous lattice studies have shown to be inside the conformal window. The system is investigated with different spatial and temporal boundary conditions...... and the spatial lattice size L satisfy the relation LMPS≥15. This bound, which is at least a factor of three higher than what is observed in QCD, is a likely consequence of the different spectral signatures of the two theories, with the scalar isosinglet (0++ glueball) being the lightest particle in our model....... In addition to stressing the importance of simulating large lattice sizes, our analysis emphasizes the need to understand quantitatively the full spectrum of the theory rather than just the spectrum in the mesonic isotriplet sector. While for the lightest fermion measuring masses from gluonic operators proves...

  14. Theory, Modeling and Simulation Annual Report 2000; FINAL

    International Nuclear Information System (INIS)

    Dixon, David A; Garrett, Bruce C; Straatsma, TP; Jones, Donald R; Studham, Scott; Harrison, Robert J; Nichols, Jeffrey A

    2001-01-01

    This annual report describes the 2000 research accomplishments for the Theory, Modeling, and Simulation (TM and S) directorate, one of the six research organizations in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory (PNNL). EMSL is a U.S. Department of Energy (DOE) national scientific user facility and is the centerpiece of the DOE commitment to providing world-class experimental, theoretical, and computational capabilities for solving the nation's environmental problems

  15. Large volumes and spectroscopy of walking theories

    CERN Document Server

    Del Debbio, L; Patella, A; Pica, C; Rago, A

    2016-01-01

    A detailed investigation of finite size effects is performed for SU(2) gauge theory with two fermions in the adjoint representation, which previous lattice studies have shown to be inside the conformal window. The system is investigated with different spatial and temporal boundary conditions on lattices of various spatial and temporal extensions, for two values of the bare fermion mass representing a {\\em heavy} and {\\em light} fermion regime. Our study shows that the infinite volume limit of masses and decay constants in the mesonic sector is reached only when the mass of the pseudoscalar particle $M_\\mathrm{PS}$ and the spatial lattice size $L$ satisfy the relation $L M_\\mathrm{PS} \\ge 15$. This bound, which is at least a factor of three higher than what observed in QCD, is a likely consequence of the different spectral signatures of the two theories, with the scalar isosinglet ($0^{++}$ glueball) being the lightest particle in our model. In addition to stressing the importance of simulating large lattice s...

  16. Novel information theory techniques for phonon spectroscopy

    International Nuclear Information System (INIS)

    Hague, J P

    2007-01-01

    The maximum entropy method (MEM) and spectral reverse Monte Carlo (SRMC) techniques are applied to the determination of the phonon density of states (PDOS) from heat-capacity data. The approach presented here takes advantage of the standard integral transform relating the PDOS with the specific heat at constant volume. MEM and SRMC are highly successful numerical approaches for inverting integral transforms. The formalism and algorithms necessary to carry out the inversion of specific heat curves are introduced, and where possible, I have concentrated on algorithms and experimental details for practical usage. Simulated data are used to demonstrate the accuracy of the approach. The main strength of the techniques presented here is that the resulting spectra are always physical: Computed PDOS is always positive and properly applied information theory techniques only show statistically significant detail. The treatment set out here provides a simple, cost-effective and reliable method to determine phonon properties of new materials. In particular, the new technique is expected to be very useful for establishing where interesting phonon modes and properties can be found, before spending time at large scale facilities

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

    CERN Document Server

    Kolev, Tsonko

    2011-01-01

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

  18. Spectroscopy Division : Annual progress report for 1973-74

    International Nuclear Information System (INIS)

    1974-01-01

    Research and development activities (during 1973-74) of the Spectroscopy Division of the Bhabha Atomic Research Centre, Bombay are reviewed. From the point of view of nuclear science and technology, a special mention may be made of the following: (1) development of highly sensitive emission spectrographic methods for determination of boron in uranium and its compounds (ii) development of x-ray fluorescence analytic method for analysis of ZrO 2 , rare earths and thorium (iii) spectral studies of rare earth ions in crystals and (iv) development of isotopic analytical method for determining the abundances of boron isotopes. (M.G.B.)

  19. Molecular excitation dynamics and relaxation quantum theory and spectroscopy

    CERN Document Server

    Valkunas, Leonas; Mancal, Tomas

    2013-01-01

    Meeting the need for a work that brings together quantum theory and spectroscopy to convey excitation processes to advanced students and specialists wishing to conduct research and understand the entire field rather than just single aspects.Written by an experienced author and recognized authority in the field, this text covers numerous applications and offers examples taken from different disciplines. As a result, spectroscopists, molecular physicists, physical chemists, and biophysicists will all find this a must-have for their research. Also suitable as supplementary reading in graduate

  20. Spectroscopy

    DEFF Research Database (Denmark)

    Berg, Rolf W.

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

  1. Theory of L -edge spectroscopy of strongly correlated systems

    Science.gov (United States)

    Lüder, Johann; Schött, Johan; Brena, Barbara; Haverkort, Maurits W.; Thunström, Patrik; Eriksson, Olle; Sanyal, Biplab; Di Marco, Igor; Kvashnin, Yaroslav O.

    2017-12-01

    X-ray absorption spectroscopy measured at the L edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the 3 d states. The theoretical modeling of the 2 p →3 d excitation processes remains to be challenging for contemporary ab initio electronic structure techniques, due to strong core-hole and multiplet effects influencing the spectra. In this work, we present a realization of the method combining the density-functional theory with multiplet ligand field theory, proposed in Haverkort et al. [Phys. Rev. B 85, 165113 (2012), 10.1103/PhysRevB.85.165113]. In this approach, a single-impurity Anderson model (SIAM) is constructed, with almost all parameters obtained from first principles, and then solved to obtain the spectra. In our implementation, we adopt the language of the dynamical mean-field theory and utilize the local density of states and the hybridization function, projected onto TM 3 d states, in order to construct the SIAM. The developed computational scheme is applied to calculate the L -edge spectra for several TM monoxides. A very good agreement between the theory and experiment is found for all studied systems. The effect of core-hole relaxation, hybridization discretization, possible extensions of the method as well as its limitations are discussed.

  2. IKO Annual Report 1976

    International Nuclear Information System (INIS)

    1977-01-01

    The IKO Annual Report of 1976 relates their progress in different projects and project fields. The fields covered include electron scattering, pion and muon physics, theory, radio- and nuclear chemistry, technical department, MEA, nuclear reactions and nuclear spectroscopy

  3. Annual Report 1974

    International Nuclear Information System (INIS)

    1975-01-01

    This annual report supersedes the work done in the nuclear physics institute at Lyon. The studied matters are the following: nuclear theory, nuclear reactions, nuclear spectroscopy and nuclear chemistry [fr

  4. Nuclear structure theory. Annual technical progress report, October 1, 1979-August 31, 1980

    International Nuclear Information System (INIS)

    French, J.B.; Koltun, D.S.

    1980-01-01

    This report summarizes progress during the past year in the following areas of nuclear structure and reaction theory: statistical spectroscopy (including random matrix methods, with applications to fluctuations in spectra and in strength distributions, and to problems of ergodicity; group symmetries in spectral-distribution theory; electromagnetic and β transitions); meson scattering and absorption by nuclei (including general scattering theory with absorption, multiple scattering theory and its reactive content, statistical theory of absorption); and meson currents in electromagnetic transitions

  5. Institute for Nuclear Theory annual report No. 4, 1 March 1993--28 February 1994

    Energy Technology Data Exchange (ETDEWEB)

    Haxton, W.; Bertsch, G.; Henley, E.M.

    1994-06-01

    The Institute for Nuclear Theory was created as a national center by the Department of Energy. It began operations March 1, 1990. This annual report summarizes the INT`s activities during its fourth year of operations.

  6. Institute for Nuclear Theory annual report No. 4, 1 March 1993--28 February 1994

    International Nuclear Information System (INIS)

    Haxton, W.; Bertsch, G.; Henley, E.M.

    1994-01-01

    The Institute for Nuclear Theory was created as a national center by the Department of Energy. It began operations March 1, 1990. This annual report summarizes the INT's activities during its fourth year of operations

  7. Nuclear structure theory. Annual technical progress report, October 1, 1978-September 30, 1979

    International Nuclear Information System (INIS)

    French, J.B.; Koltun, D.S.

    1979-01-01

    This report summarizes progress during the past year in the following areas of nuclear structure and reaction theory: Statistical spectroscopy, including: Random matrix methods, with applications to fluctuations in spectra and in strength distributions, and to problems of ergodicity; Group symmetries in spectral-distribution theory; Electromagnetic and β transitions. Meson scattering and absorption by nuclei, including: general scattering theory with absorption, multiple scattering theory and its reactive content, statistical theory of absorption, theory of the absorption operator (πNN vertex), theory of πN scattering. A list of publications is included

  8. Nuclear structure theory. Annual technical progress report, October 1, 1977--September 30, 1978

    International Nuclear Information System (INIS)

    French, J.B.; Koltun, D.S.

    1978-01-01

    Progress during the past year in the following areas of nuclear structure and reaction theory is summarized: statistical spectroscopy, including random matrix methods, with applications to fluctuations in spectra and in strength distributions, and to problems of erogodicity; group symmetries in spectral distribution theory; effective interactions; statistical reaction theory, applied to ''deep inelastic'' collisions of heavy ions, and to pion absorption by nuclei; meson scattering and absorption by nuclei, including general scattering theory with absorption, multiple scattering theory and its reactive content, models for absorption, theory of the absorption operator (πNN vertex), theory of πN scattering. A list of publications is included

  9. Microscopic theory of linear and nonlinear terahertz spectroscopy of semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Steiner, Johannes

    2008-12-09

    This Thesis presents a fully microscopic theory to describe terahertz (THz)-induced processes in optically-excited semiconductors. The formation process of excitons and other quasi-particles after optical excitation has been studied in great detail for a variety of conditions. Here, the formation process is not modelled but a realistic initial many-body state is assumed. In particular, the linear THz response is reviewed and it is demonstrated that correlated quasi-particles such as excitons and plasmons can be unambiguously detected via THz spectroscopy. The focus of the investigations, however, is on situations where the optically-excited many-body state is excited by intense THz fields. While weak pulses detect the many-body state, strong THz pulses control and manipulate the quasi-particles in a way that is not accessible via conventional techniques. The nonlinear THz dynamics of exciton populations is especially interesting because similarities and differences to optics with atomic systems can be studied. (orig.)

  10. Contributions to the theory of electron spectroscopy. Applications of the relativistic multiple-scattering theory

    International Nuclear Information System (INIS)

    Henk, J.

    2004-01-01

    Electron spectroscopy provides access to fundamental properties of solids, such as the geometric, electronic, and the magnetic structure. The latter are necessary for the understanding of a variety of basic but nevertheless important effects. The present work outlines recently developed theoretical approaches to electron spectroscopies. Most of the collected results rely on first-principles calculations, as formulated in multiple-scattering theory, and are contrasted with experimental findings. One topic involves spin- and angle-resolved photoelectron spectroscopy which is addressed for magnetic surfaces and ultrathin films. Exemplary results comprise magnetic dichroism in both valence-band and core-level photoemission as well as the temperature dependence of magnetic properties of ultrathin films. Another topic is spin-dependent ballistic transport through planar tunnel junctions, focusing here on the zero-bias anomaly. In most of the cases, spin-orbit coupling (SOC) is an essential ingredient and, hence, favors a relativistic description. Prominent effects of SOC are illustrated by means of the electronic structure of rare gases adsorbed on a substrate and by the splitting of surface states on Au(111). Concerning magnetism, the magnetic anisotropy of Ni films on Cu(001) is discussed, focusing in particular on the spin reorientation transition induced by lattice distortions in ultrathin films. (orig.)

  11. Electromagnetic theories of surface-enhanced Raman spectroscopy.

    Science.gov (United States)

    Ding, Song-Yuan; You, En-Ming; Tian, Zhong-Qun; Moskovits, Martin

    2017-07-07

    Surface-enhanced Raman spectroscopy (SERS) and related spectroscopies are powered primarily by the concentration of the electromagnetic (EM) fields associated with light in or near appropriately nanostructured electrically-conducting materials, most prominently, but not exclusively high-conductivity metals such as silver and gold. This field concentration takes place on account of the excitation of surface-plasmon (SP) resonances in the nanostructured conductor. Optimizing nanostructures for SERS, therefore, implies optimizing the ability of plasmonic nanostructures to concentrate EM optical fields at locations where molecules of interest reside, and to enhance the radiation efficiency of the oscillating dipoles associated with these molecules and nanostructures. This review summarizes the development of theories over the past four decades pertinent to SERS, especially those contributing to our current understanding of SP-related SERS. Special emphasis is given to the salient strategies and theoretical approaches for optimizing nanostructures with hotspots as efficient EM near-field concentrating and far-field radiating substrates for SERS. A simple model is described in terms of which the upper limit of the SERS enhancement can be estimated. Several experimental strategies that may allow one to approach, or possibly exceed this limit, such as cascading the enhancement of the local and radiated EM field by the multiscale EM coupling of hierarchical structures, and generating hotspots by hybridizing an antenna mode with a plasmonic waveguide cavity mode, which would result in an increased local field enhancement, are discussed. Aiming to significantly broaden the application of SERS to other fields, and especially to material science, we consider hybrid structures of plasmonic nanostructures and other material phases and strategies for producing strong local EM fields at desired locations in such hybrid structures. In this vein, we consider some of the numerical

  12. Nuclear structure theory. Annual technical progress report, September 1, 1980-August 31, 1981

    International Nuclear Information System (INIS)

    French, J.B.; Koltun, D.S.

    1981-01-01

    This report summarizes progress during the past year in the following areas of nuclear structure and reaction theory: (1) statistical spectroscopy, including: random matrix methods, with applications to fluctuations in spectra and in strength distributions; group symmetries in spectral-distribution theory; electromagnetic and β transitions, limits to time-reversal symmetry breaking in the nucleon-nucleon interaction; (2) meson scattering and absorption by nuclei, including: general scattering theory with absorption, multiple scattering theory and its reactive content, statistical theory of absorption; and (3) meson currents in electromagnetic transitions

  13. ADVANCED RADIATION THEORY SUPPORT ANNUAL REPORT 2002, FINAL REPORT

    International Nuclear Information System (INIS)

    DAVIS, J.; APRUZESE, J.; CHONG, Y.; CLARK, R.; DASGUPTA, A.; GIULIANI, J.; KEPPLE, P.; TERRY, R.; THORNHILL, J.; VELIKOVICH, A.

    2003-01-01

    Z-PINCH PHYSICS RADIATION FROM WIRE ARRAYS. This report describes the theory support of DTRA's Plasma Radiation Source (PRS) program carried out by NRL's Radiation Hydrodynamics Branch (Code 6720) in FY 2002. Included is work called for in DTRA MIPR 02-2045M - ''Plasma Radiation Theory Support'' and in DOE's Interagency Agreement DE-AI03-02SF22562 - ''Spectroscopic and Plasma Theory Support for Sandia National Laboratories High Energy Density Physics Campaign''. Some of this year's work was presented at the Dense Z-Pinches 5th International Conference held June 23-28 in Albuquerque, New Mexico. A common theme of many of these presentations was a demonstration of the importance of correctly treating the radiation physics for simulating Plasma Radiation Source (PRS) load behavior and diagnosing load properties, e.g, stagnation temperatures and densities. These presentations are published in the AIP Conference Proceedings and, for reference, they are included in Section 1 of this report. Rather than describe each of these papers in the Executive Summary, they refer to the abstracts that accompany each paper. As a testament to the level of involvement and expertise that the Branch brings to DTRA as well as the general Z-Pinch community, eight first-authored presentations were contributed at this conference as well as a Plenary and an Invited Talk. The remaining four sections of this report discuss subjects either not presented at the conference or requiring more space than allotted in the Proceedings

  14. Defects and diffusion, theory and simulation an annual retrospective I

    CERN Document Server

    Fisher, David J

    2009-01-01

    This first volume, in a new series covering entirely general results in the fields of defects and diffusion, includes abstracts of papers which appeared between the beginning of 2008 and the end of October 2009 (journal availability permitting).This new series replaces the 'general' section which was previously part of each issue of the Metals, Ceramics and Semiconductor retrospective series. As well as 356 abstracts, the volume includes original papers on all of the usual material groups: ""Predicting Diffusion Coefficients from First Principles via Eyring's Reaction Rate Theory"" (Mantina, C

  15. THE GENERAL ATOMICS FUSION THEORY PROGRAM ANNUAL REPORT FOR FISCAL YEAR 2002

    International Nuclear Information System (INIS)

    PROJECT STAFF

    2002-01-01

    OAK B202 THE GENERAL ATOMICS FUSION THEORY PROGRAM ANNUAL REPORT FOR FISCAL YEAR 2002. The dual objective of the fusion theory program at General Atomics (GA) is to significantly advance the scientific understanding of the physics of fusion plasmas and to support the DIII-D and other tokamak experiments. The program plan is aimed at contributing significantly to the Fusion Energy Science and the Tokamak Concept Improvement goals of the Office of Fusion Energy Sciences (OFES)

  16. NRL inertial confinement fusion theory program. 1979 annual report, October 1978 - December 1979

    International Nuclear Information System (INIS)

    1980-01-01

    This is the 1979 annual report of the NRL Inertial Confinement Fusion Theory Program. It covers research performed from October 1978 through December 1979. Research in each of the four current program areas is reported: laser light absorption;fluid dynamics of ablative acceleration; development of computational techniques, and Rayleigh-Taylor stabilization techniques

  17. Theory of photoelectron spectroscopy for organic molecules and their crystals

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-10-01

    Highlights: • Some specific features in photoemission theory from organic solids are reviewed. • Extrinsic and intrinsic effects are discussed. • Photoemission from extended levels is compared with that from core levels. • First principle many-body theories are discussed on the basis of nonequilibrium Green's functions. - Abstract: In this short review we discuss recent progress in photoemission theory for organic molecules and their crystals. We discuss some important features in Keldysh Green's function theory for the photoemission. We briefly discuss many-body aspects in photoemission from core and extended levels. In particular phonon effects are investigated in more detail since organic solids are typically soft where electron–phonon interaction is important. Debye–Waller factor suppresses the interference effects of photoelectron waves which makes ARPES analyses useless, particularly in high energy region.

  18. Theory of photoelectron spectroscopy for organic molecules and their crystals

    International Nuclear Information System (INIS)

    Fujikawa, Takashi; Niki, Kaori; Sakuma, Hiroto

    2015-01-01

    Highlights: • Some specific features in photoemission theory from organic solids are reviewed. • Extrinsic and intrinsic effects are discussed. • Photoemission from extended levels is compared with that from core levels. • First principle many-body theories are discussed on the basis of nonequilibrium Green's functions. - Abstract: In this short review we discuss recent progress in photoemission theory for organic molecules and their crystals. We discuss some important features in Keldysh Green's function theory for the photoemission. We briefly discuss many-body aspects in photoemission from core and extended levels. In particular phonon effects are investigated in more detail since organic solids are typically soft where electron–phonon interaction is important. Debye–Waller factor suppresses the interference effects of photoelectron waves which makes ARPES analyses useless, particularly in high energy region.

  19. Laser-induced breakdown spectroscopy theory and applications

    CERN Document Server

    Perini, Umberto

    2014-01-01

    This book deals with the Laser-Induced Breakdown Spectroscopy (LIBS), a widely used atomic emission spectroscopy technique for elemental analysis of materials. It is based on the use of a high-power, short pulse laser excitation. The book is divided into two main sections: the first one concerning theoretical aspects of the technique, the second one describing the state of the art in applications of the technique in different scientific/technological areas. Numerous examples of state of the art applications provide the readers an almost complete scenario of the LIBS technique. The LIBS theoretical aspects are reviewed. The book helps the readers who are less familiar with the technique to understand the basic principles. Numerous examples of state of the art applications give an almost complete scenario of the LIBS technique potentiality. These examples of applications may have a strong impact on future industrial utilization. The authors made important contributions to the development of this field.

  20. Covariance J-resolved spectroscopy: Theory and application in vivo.

    Science.gov (United States)

    Iqbal, Zohaib; Verma, Gaurav; Kumar, Anand; Thomas, M Albert

    2017-08-01

    Magnetic resonance spectroscopy (MRS) is a powerful tool capable of investigating the metabolic status of several tissues in vivo. In particular, single-voxel-based 1 H spectroscopy provides invaluable biochemical information from a volume of interest (VOI) and has therefore been used in a variety of studies. Unfortunately, typical one-dimensional MRS data suffer from severe signal overlap and thus important metabolites are difficult to distinguish. One method that is used to disentangle overlapping resonances is the two-dimensional J-resolved spectroscopy (JPRESS) experiment. Due to the long acquisition duration of the JPRESS experiment, a limited number of points are acquired in the indirect dimension, leading to poor spectral resolution along this dimension. Poor spectral resolution is problematic because proper peak assignment may be hindered, which is why the zero-filling method is often used to improve resolution as a post-processing step. However, zero-filling leads to spectral artifacts, which may affect visualization and quantitation of spectra. A novel method utilizing a covariance transformation, called covariance J-resolved spectroscopy (CovJ), was developed in order to improve spectral resolution along the indirect dimension (F 1 ). Comparison of simulated data demonstrates that peak structures remain qualitatively similar between JPRESS and the novel method along the diagonal region (F 1 = 0 Hz), whereas differences arise in the cross-peak (F 1 ≠0 Hz) regions. In addition, quantitative results of in vivo JPRESS data acquired on a 3T scanner show significant correlations (r 2 >0.86, pCOVariance Spectral Evaluation of 1 H Acquisitions using Representative prior knowledge' (Cov-SEHAR), was developed in order to quantify γ-aminobutyric acid and glutamate from the CovJ spectra. These preliminary findings indicate that the CovJ method may be used to improve spectral resolution without hindering metabolite quantitation for J-resolved spectra

  1. Theory of single-spin inelastic tunneling spectroscopy.

    Science.gov (United States)

    Fernández-Rossier, J

    2009-06-26

    I show that recent experiments of inelastic scanning tunneling spectroscopy of single and a few magnetic atoms are modeled with a phenomenological spin-assisted tunneling Hamiltonian so that the inelastic dI/dV line shape is related to the spin spectral weight of the magnetic atom. This accounts for the spin selection rules and dI/dV spectra observed experimentally for single Fe and Mn atoms deposited on Cu2N. In the case of chains of Mn atoms it is found necessary to include both first and second-neighbor exchange interactions as well as single-ion anisotropy.

  2. Theory and design of an Annual Cycle Energy System (ACES) for residences

    Energy Technology Data Exchange (ETDEWEB)

    Nephew, E.A.; Abbatiello, L.A.; Ballou, M.L.

    1980-05-01

    The basic concept of the Annual Cycle Energy System (ACES) - an integrated system for supplying space heating, hot water, and air conditioning to a building - and the theory underlying its design and operation are described. Practical procedures for designing an ACES for a single-family residence, together with recommended guidelines for the construction and installation of system components, are presented. Methods are discussed for estimating the life-cycle cost, component sizes, and annual energy consumption of the system for residential applications in different climatic regions of the US.

  3. Scanning ion deep level transient spectroscopy: I. Theory

    International Nuclear Information System (INIS)

    Laird, J S; Jagadish, C; Jamieson, D N; Legge, G J F

    2006-01-01

    Theoretical aspects of a new technique for the MeV ion microbeam are described in detail for the first time. The basis of the technique, termed scanning ion deep level transient spectroscopy (SIDLTS), is the imaging of defect distributions within semiconductor devices. The principles of SIDLTS are similar to those behind other deep level transient spectroscopy (DLTS) techniques with the main difference stemming from the injection of carriers into traps using the localized energy-loss of a focused MeV ion beam. Energy-loss of an MeV ion generates an electron-hole pair plasma, providing the equivalent of a DLTS trap filling pulse with a duration which depends on space-charge screening of the applied electric field and ambipolar erosion of the plasma for short ranging ions. Some nanoseconds later, the detrapping current transient is monitored as a charge transient. Scanning the beam in conjunction with transient analysis allows the imaging of defect levels. As with DLTS, the temperature dependence of the transient can be used to extract trap activation levels. In this, the first of a two-part paper, we introduce the various stages of corner capture and derive a simple expression for the observed charge transient. The second paper will illustrate the technique on a MeV ion implanted Au-Si Schottky junction

  4. Annual Continuation And Progress Report For Nuclear Theory At Lawrence Livermore National Laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Ormand, W. E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Quaglioni, S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Schunck, N. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Vogt, R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Vranas, P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-10-26

    Nuclear Theory research under the auspices of the Department of Energy (DOE) Office of Nuclear Physics (NP) is conducted within several funding sources and projects. These include base funding, and early career award, and a collaborative SciDAC-­3 award that is jointly funded by DOE/NP and the Advanced Simulations and Computations (ASC) effort within the National Nuclear Security Agency (NNSA). Therefore, this annual report is organized within the three primary sections covering these projects.

  5. Nuclear structure theory. Annual technical progress report, July 1, 1975--September 30, 1976

    International Nuclear Information System (INIS)

    French, J.B.; Koltun, D.S.

    1976-01-01

    This report summarizes progress during the past year in the following areas of nuclear structure and reaction theory: Meson interactions with nucleons and nuclei, including elastic and inelastic scattering of pions, three-body theories of scattering and absorption of pions by deuterons, π-p bremsstrahlung, and multiple-excitation models for meson absorption by heavier nuclei. Studies of the inverse scattering problem including 1 S 0 nucleon-nucleon scattering; the relativistic two-body problem, particularly for relativistic effects at low energies: the unitary-pole expansion in nucleon-nucleon scattering with hard-core interactions. Statistical spectroscopy including: strength distributions and sum rules(both energy weighted and inverse energy weighted) for nuclear excitations; fluctuations and correlations in spectra, strengths and expectation values; studies of Garvey-Kelson and similar mass relationships; spectroscopy in huge spaces including spectral methods for renormalization of the interaction and for using (two + three)-body Skyrme interactions; technical aspects of operator averaging

  6. Multiphoton ionization photoelectron spectroscopy of xenon: Experiment and theory

    International Nuclear Information System (INIS)

    Bajic, S.J.; Compton, R.N.; Tang, X.; L'Huiller, A.; Lambropoulos, P.

    1988-11-01

    Photoelectron energy and angular distributions for resonantly enhanced multiphoton ionization (REMPI) of xenon via the three-photon-allowed 7s[3/2] 1 0 and 5d[3/2] 1 0 states have been studied both experimentally and theoretically. The electron kinetic energy spectra give the probability of leaving Xe + in either the 2 P/sub 1/2/ or 2 P/sub 3/2/ core. The measured branching ratio for leaving each ionic core is used to test the theoretical description of the REMPI process. Measurements of both the angular distributions and the [3+1] REMPI via the 5d state are adequately reproduced by multichannel quantum defect theory. However, measurements of angular distributions for the electrons resulting from [3+1] via the 7s[3/2] 1 0 state into Xe + 2 P/sub 3/2/ (core preserving) or Xe + 2 P/sub 1/2/ (core changing) are in striking disagreement with theory. 1 ref., 2 figs

  7. Electronic structure of EuN: Growth, spectroscopy, and theory

    DEFF Research Database (Denmark)

    Richter, J. H.; Ruck, B.J.; Simpson, M.

    2011-01-01

    and the lowest-lying 8S multiplet. The Hubbard-I model is also in good agreement with purely atomic multiplet calculations for the Eu M-edge XAS. LSDA+U and DMFT calculations find a metallic ground state, while QSGW results predict a direct band gap at X for EuN of about 0.9 eV that matches closely an absorption...... and QSGW models capture the density of conduction band states better than does LSDA+U. Only the Hubbard-I model contains a correct description of the Eu 4f atomic multiplets and locates their energies relative to the band states, and we see some evidence in XAS for hybridization between the conduction band...... edge seen in optical transmittance at 0.9 eV, and a smaller indirect gap. Overall, the combination of theoretical methods and spectroscopies provides insights into the complex nature of the electronic structure of this material. The results imply that EuN is a narrow-band-gap semiconductor that lies...

  8. Reduced density-matrix functional theory: Correlation and spectroscopy.

    Science.gov (United States)

    Di Sabatino, S; Berger, J A; Reining, L; Romaniello, P

    2015-07-14

    In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.

  9. Nuclear structure theory. Annual technical progress report, 1 July 1974--30 June 1975

    International Nuclear Information System (INIS)

    French, J.B.; Koltun, D.S.

    1975-01-01

    Progress during the past year is summarized for the following areas of nuclear structure and reaction theory: Meson interactions with nucleons and nuclei, including inelastic scattering of pions, three-body theories of scattering and absorption of pions by deuterons, and π-p bremsstrahlung. Theory of the effective interaction, including behavior of the expansion in orders of the reaction matrix. Statistical spectroscopy including fluctuations in energy levels and excitation strengths, and sum rules and strength distributions for various excitation processes, including single-nucleon transfer, β decay and multipole giant resonances. Studies of the inverse scattering problem. Studies of nuclear symmetries, of nuclear clustering, and of general nuclear structure by α-transfer reactions, and of nuclear shapes by (d, 3 He) reactions. (U.S.)

  10. Nuclear structure theory. Annual technical progress report, October 1, 1976--September 30, 1977

    International Nuclear Information System (INIS)

    French, J.B.; Koltun, D.S.

    1977-01-01

    This report summarizes progress during the past year in the following areas of nuclear structure and reaction theory: (1) statistical spectroscopy, including giant resonances for beta and electromagnetic excitation and sum rules (including inverse-energy-weighted sum rules), statistical methods of truncating shell model spaces and renormalization of operators, study of state labelling and ''chains'' of groups, evaluation of fluctuation measures, technical aspects of operator averaging; (2) meson interactions with nuclei, including scattering and absorption of mesons by nuclei (general methods), models for absorption, single- and double-charge exchange of pions, role of rho mesons

  11. The structure of betaxolol studied by infrared spectroscopy and natural bond orbital theory.

    Science.gov (United States)

    Canotilho, João; Castro, Ricardo A E

    2010-08-01

    Betaxolol is a selective beta(1) receptor blocker used in the treatment of hypertension and glaucoma. A study of the betaxolol structure based on infrared spectroscopy and natural bond orbital (NBO) theory is the main aim of the present research. FTIR spectra of the solid betaxolol were recorded in the region from 4000 to 400cm(-1), in the temperature range between 25 and -170 degrees C. For spectral interpretation, spectrum of the deuterated betaxolol and the theoretical vibrational spectra of the conformer present in the solid obtained at the B3LYP/6-31G* level of theory, were used. Further insight into the structure was provided by natural bond orbital theory. NBO analysis of the conformer, before and after optimization, was carried out at the same level of theory referred above. Vibrational modes involved in hydrogen bond in the stretching and bending region were used in the estimation of the enthalpy using empirical correlations between enthalpy and the frequency shift that occurs as a result of the establishment of intermolecular hydrogen bonds. A detailed study of the structure of betaxolol and of its intermolecular interactions was obtained from the combination spectroscopy and NBO theory. Copyright 2010 Elsevier B.V. All rights reserved.

  12. Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Hellman, Hal

    1968-01-01

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

  13. Annual report on theoretical work of the S.T.G.I. (Section de theorie des gaz ionises)

    International Nuclear Information System (INIS)

    1984-01-01

    This report presents in a detailed form the theoretical work of the STGI (Section Theorie des Gaz Ionises). It is thus hoped that the present report will be useful for physicists interested in additional information. Works an plasma equilibrium and its evolution are shortly presented together with works on plasma heating and current drive. Kinetic theory and spectroscopy are not forgotten

  14. Spectroscopy

    CERN Document Server

    Walker, S

    1976-01-01

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

  15. ES12; The 24th Annual Workshop on Recent Developments in Electronic Structure Theory

    Energy Technology Data Exchange (ETDEWEB)

    Holzwarth, Natalie [Wake Forest Univ., Winston-Salem, NC (United States); Thonhauser, Timo [Wake Forest Univ., Winston-Salem, NC (United States); Salam, Akbar [Wake Forest Univ., Winston-Salem, NC (United States)

    2012-06-29

    ES12: The 24th Annual Workshop on Recent Developments in Electronic Structure Theory was held June 5-8, 2012 at Wake Forest University in Winston-Salem, NC 27109. The program consisted of 24 oral presentations, 70 posters, and 2 panel discussions. The attendance of the Workshop was comparable to or larger than previous workshops and participation was impressively diverse. The 136 participants came from all over the world and included undergraduate students, graduate students, postdoctoral researchers, and senior scientists. The general assessment of the Workshop was extremely positive in terms of the high level of scientific presentations and discussions, and in terms of the schedule, accommodations, and affordability of the meeting.

  16. Nuclear-chemistry research and spectroscopy with radioactive sources. Eighteenth annual progress report

    International Nuclear Information System (INIS)

    Fink, R.W.

    1982-01-01

    Progress is reported on nuclear spectroscopy studies including lifetimes of the g/sub 7/2/ shell-model intruder states in 107 109 Ag, lifetime of the new /sup 187m/Au isomer, the decay of 187 Au - 187 Pt, decay of /sup 201m,g/Po, 203 At, and 125 Ba, and L-shell orbital EC probability and decay energy in 207 Bi decay. Also progress on nuclear model calculations of nuclear structure is reported

  17. On the relation between Marcus theory and ultrafast spectroscopy of solvation kinetics

    Science.gov (United States)

    Roy, Santanu; Galib, Mirza; Schenter, Gregory K.; Mundy, Christopher J.

    2018-01-01

    The phenomena of solvent exchange control the process of solvating ions, protons, and charged molecules. Building upon our extension of Marcus' philosophy of electron transfer, we provide a new perspective of ultrafast solvent exchange mechanism around ions measurable by two-dimensional infrared (2DIR) spectroscopy. In this theory, solvent rearrangement drives an ion-bound water to an activated state of higher coordination number, triggering ion-water separation that leads to the solvent-bound state of the water molecule. This ion-bound to solvent-bound transition rate for a BF4--water system is computed using ab initio molecular dynamics and Marcus theory, and is found to be in excellent agreement with the 2DIR measurement.

  18. Nuclear and x-ray spectroscopy with radioactive sources. Fifteenth annual progress report

    International Nuclear Information System (INIS)

    Rink, R.W.; Wood, J.L.

    1979-01-01

    Research during the year is summarized briefly for the following areas: nuclear spectroscopy (including nuclear systematics and models and experimental studies of heavy-nucleus decays), x rays from radioactive sources (including L-subshell x-ray fluorescence and Coster-Kronig yields and the measurement of tailing corrections in low-energy coincidence intensity determinations), and miscellaneous topics concerning computer codes and equipment. One may assume publication of completed work in the usual channels. Lists of personnel, publications, etc., are included. 7 figures

  19. LASER SPECTROSCOPY AND TRACE ELEMENT ANALYSIS Chapter from the Energy and Environment Division Annual Report 1980

    Energy Technology Data Exchange (ETDEWEB)

    Various, Authors

    1981-05-01

    In order to control pollutants resulting from energy production and utilization, adequate methods are required for monitoring the level of various substances often present at low concentrations. The Energy and Environment Division Applied Research in Laser Spectroscopy & Analytical Techniques Program is directed toward meeting these needs, Emphasis is on the development of physical methods, as opposed to conventional chemical analysis techniques. The advantages, now widely recognized, include ultra-high sensitivity coupled with minimal sample preparation. In some instances physical methods provide multi-parameter measurements which often provide the only means of achiev·ing the sensitivity necessary for the detection of trace contaminants. Work is reported in these areas: APPLIED PHYSICS AND LASER SPECTROSCOPY RESEARCH; MICROPROCESSOR CONTROLLER ANODIC STRIPPING VOLTAMETER FOR TRACE METALS ANALYSIS IN WATER; THE SURVEY OF INSTRUMENTATION FOR ENVIRONMENTAL MONITORING; THE POSSIBLE CHRONDRITIC NATURE OF THE DANISH CRETACEOUS~TERTIARY BOUNDARY; IMPROVEMENT OF THE SENSITIVITY AND PRECISION OF NEUTRON ACTIVATION ANALYSIS OF SOME ELEMENTS IN PLANKTON AND PLANKTONIC FISH; and SOURCES OF SOME SECONDARILY WORKED OBSIDIAN ARTIFACTS FROM TIKAL, GUATEMALA.

  20. Development of NMRI spectroscopy for improved petroleum recovery, Annex 6. Annual report, 1991

    Energy Technology Data Exchange (ETDEWEB)

    Barrufet, M.A.; Flumerfelt, R.W.; Jennings, J.W.; Walsh, M.P.; Watson, A.T.

    1991-12-31

    The overall objectives are to develop and apply Nuclear Magnetic Resonance Imaging (NMRI) and CT X-Ray Scanning methods for determining rock, fluid, and petrophysical properties and for fundamental studies of multiphase flow behavior in porous media. Specific objectives are to: (1) develop NMRI procedures for measuring porosity, permeability, pore size distribution, capillary pressure, and wetting characteristics, (2) apply imaging methods for improved methods of determining two- and three-phase relative permeability functions, (3) apply NMRI for development of a better understanding of dispersed phase displacement processes, and (4) apply imaging methods to develop a better understanding of saturation distribution and fingering during miscible displacements. The objectives have been organized into four subtasks. Annual progress reports for each subtask are provided.

  1. Nuclear chemistry research and spectroscopy with radioactive sources. Nineteenth annual progress report

    International Nuclear Information System (INIS)

    Fink, R.W.

    1983-01-01

    Our effort is centered on radioactive decay studies of far-from-stable nuclides produced with heavy ions from the Holifield Heavy Ion Research Facility (HHIRF) and studied on-line with the University Isotope Separator at Oak Ridge (UNISOR). Progress is reported on the following studies: lifetime of the g/sub 7/2/ level in 109 Ag; halflife of the h/sub 9/2/ level in 187 Au; decay of 8.4 min 187 Au → 187 Pt; orbital EC probabilities and decay energy of 207 Bi; decay of 9 min /sup 201m/Po and 16 min /sup 201g/Po; decay of 2.5 min 125 Ba; decay of 7.4 min 203 At; exploration of neutron-deficient Sm, Pm, and Nd nuclides; preparation of thoron active deposit conversion electron sources; inception of nuclear laser spectroscopy at UNISOR; and nuclear structure calculations with nuclear models. Publications are listed

  2. spectroscopy

    African Journals Online (AJOL)

    Aghomotsegin

    2015-10-14

    Oct 14, 2015 ... characterized by using phenotypic, API and Fourier transform infrared (FTIR) spectroscopy methods. One hundred and fifty-seven (157) strains were isolated from 13 cheese samples, and identification test was performed for 83 strains. At the end of the study, a total of 22 Lactococcus sp., 36 Enterecoccus ...

  3. X-ray absorption and X-ray emission spectroscopy theory and applications

    CERN Document Server

    Lamberti, Carlo

    2016-01-01

    During the last two decades, remarkable and often spectacular progress has been made in the methodological and instrumental aspects of x–ray absorption and emission spectroscopy. This progress includes considerable technological improvements in the design and production of detectors especially with the development and expansion of large-scale synchrotron reactors All this has resulted in improved analytical performance and new applications, as well as in the perspective of a dramatic enhancement in the potential of x–ray based analysis techniques for the near future. This comprehensive two-volume treatise features articles that explain the phenomena and describe examples of X–ray absorption and emission applications in several fields, including chemistry, biochemistry, catalysis, amorphous and liquid systems, synchrotron radiation, and surface phenomena. Contributors explain the underlying theory, how to set up X–ray absorption experiments, and how to analyze the details of the resulting spectra. X-R...

  4. The hydrogen bond in ice probed by soft x-ray spectroscopy and density functional theory

    International Nuclear Information System (INIS)

    Nilsson, A.; Ogasawara, H.; Cavalleri, M.; Nordlund, D.; Nyberg, M.; Wernet, Ph.; Pettersson, L.G.M.

    2005-01-01

    We combine photoelectron and x-ray absorption spectroscopy with density functional theory to derive a molecular orbital picture of the hydrogen bond in ice. We find that the hydrogen bond involves donation and back-donation of charge between the oxygen lone pair and the O-H antibonding orbitals on neighboring molecules. Together with internal s-p rehybridization this minimizes the repulsive charge overlap of the connecting oxygen and hydrogen atoms, which is essential for a strong attractive electrostatic interaction. Our joint experimental and theoretical results demonstrate that an electrostatic model based on only charge induction from the surrounding medium fails to properly describe the internal charge redistributions upon hydrogen bonding

  5. Infrared spectroscopy and density functional theory investigation of calcite, chalk, and coccoliths-do we observe the mineral surface?

    DEFF Research Database (Denmark)

    Andersson, Martin Peter; Hem, Caroline Piper; Schultz, Logan Nicholas

    2014-01-01

    broadening from macroscopic dielectric effects. We detect water adsorbed on the high surface area synthetic calcite, which permits observation of the chemistry of thin liquid films on calcite using transmission infrared spectroscopy. The combination of infrared spectroscopy and density functional theory also...... asymmetric for the coccoliths and the synthetic calcite prepared using the carbonation method. It can be very well fitted by two peaks: a narrow Lorenzian at lower frequency and a broader Gaussian at higher frequency. These two samples both have a high specific surface area. Density functional theory...

  6. Theory of coherent Stark nonlinear spectroscopy in a three-level system

    International Nuclear Information System (INIS)

    Loiko, Yurii; Serrat, Carles

    2007-01-01

    Coherent Stark nonlinear spectroscopy (CSNS) is a spectroscopic tool based on the cancellation of the phase sensitivity at frequency 5ω in the ultrafast four-wave mixing (FWM) of two-color pulses with frequencies ω and 3ω. We develop a theory for CSNS in three-level V-type systems, and reveal that the mechanism for the phase sensitivity at 5ω is the quantum interference between the two primary paths in the FWM of the ω and 3ω fields. We find that the cancellation phenomenon occurs when the probability amplitude of one of these two primary pathways becomes equal to zero due to the competition effect between the two allowed transitions in the V-type system. The analytical expressions that describe the phase-sensitivity phenomenon and the conditions for its cancellation have been derived on the basis of perturbation theory, and are confirmed by numerical integration of the density matrix and Maxwell equations. We argue that CSNS can be utilized, in particular, for the investigation of optically dense media

  7. Structures of cycloserine and 2-oxazolidinone probed by X-ray photoelectron spectroscopy: theory and experiment.

    Science.gov (United States)

    Ahmed, Marawan; Wang, Feng; Acres, Robert G; Prince, Kevin C

    2014-05-22

    The electronic structures and properties of 2-oxazolidinone and the related compound cycloserine (CS) have been investigated using theoretical calculations and core and valence photoelectron spectroscopy. Isomerization of the central oxazolidine heterocycle and the addition of an amino group yield cycloserine. Theory correctly predicts the C, N, and O 1s core spectra, and additionally, we report theoretical natural bond orbital (NBO) charges. The valence ionization energies are also in agreement with theory and previous measurements. Although the lowest binding energy part of the spectra of the two compounds shows superficial similarities, further analysis of the charge densities of the frontier orbitals indicates substantial reorganization of the wave functions as a result of isomerization. The highest occupied molecular orbital (HOMO) of CS shows leading carbonyl π character with contributions from other heavy (non-H) atoms in the molecule, while the HOMO of 2-oxazolidinone (OX2) has leading nitrogen, carbon, and oxygen pπ characters. The present study further theoretically predicts bond resonance effects of the compounds, evidence for which is provided by our experimental measurements and published crystallographic data.

  8. Polyphenylsilole multilayers--an insight from X-ray electron spectroscopy and density functional theory.

    Science.gov (United States)

    Diller, Katharina; Ma, Yong; Luo, Yi; Allegretti, Francesco; Liu, Jianzhao; Tang, Ben Zhong; Lin, Nian; Barth, Johannes V; Klappenberger, Florian

    2015-12-14

    We present a combined investigation by means of X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine-structure (NEXAFS) spectroscopy of condensed multilayers of two polyphenylsiloles, namely hexaphenylsilole (HPS) and tetraphenylsilole (TPS). Both compounds exhibit very similar spectroscopic signatures, whose interpretation is aided by density functional theory (DFT) calculations. High-resolution XPS spectra of the Si 2p and C 1s core levels of these multilayers indicate a positively charged silicon ion flanked by two negatively charged adjacent carbon atoms in the silole core of both molecules. This result is corroborated quantitatively by DFT calculations on isolated HPS (TPS) molecules, which show a natural bond orbital partial charge of +1.67 e (+1.58 e) on the silicon and -0.34 e (-0.58 e) on the two neighbouring carbon atoms in the silole ring. These charges are conserved in direct contact with a Cu(111) substrate for films of submonolayer coverage, as evidenced by the Si 2p XPS data. The C K-edge NEXAFS spectra of HPS and TPS multilayers exhibit distinct and differing features. Their main characteristics reappear in the simulated spectra and are assigned to the different inequivalent carbon species in the molecule. The angle-dependent measurements hardly reveal any dichroism, i.e., the molecular π-systems are not uniformly oriented parallel or perpendicular with respect to the surface. Changes in the growth conditions of TPS, i.e., a reduction of the substrate temperature from 240 K to 80 K during deposition, lead to a broadening of both XPS and NEXAFS signatures, as well as an upward shift of the Si 2p and C 1s binding energies, indicative of a less ordered growth mode at low temperature.

  9. Theory and Applications of Solid-State NMR Spectroscopy to Biomembrane Structure and Dynamics

    Science.gov (United States)

    Xu, Xiaolin

    Solid-state Nuclear Magnetic Resonance (NMR) is one of the premiere biophysical methods that can be applied for addressing the structure and dynamics of biomolecules, including proteins, lipids, and nucleic acids. It illustrates the general problem of determining the average biomolecular structure, including the motional mean-square amplitudes and rates of the fluctuations. Lineshape and relaxtion studies give us a view into the molecular properties under different environments. To help the understanding of NMR theory, both lineshape and relaxation experiments are conducted with hexamethylbezene (HMB). This chemical compound with a simple structure serves as a perfect test molecule. Because of its highly symmetric structure, its motions are not very difficult to understand. The results for HMB set benchmarks for other more complicated systems like membrane proteins. After accumulating a large data set on HMB, we also proceed to develop a completely new method of data analysis, which yields the spectral densities in a body-fixed frame revealing internal motions of the system. Among the possible applications of solid-state NMR spectroscopy, we study the light activation mechanism of visual rhodopsin in lipid membranes. As a prototype of G-protein-coupled receptors, which are a large class of membrane proteins, the cofactor isomerization is triggered by photon absorption, and the local structural change is then propagated to a large-scale conformational change of the protein. Facilitation of the binding of transducin then passes along the visual signal to downstream effector proteins like transducin. To study this process, we introduce 2H labels into the rhodopsin chromophore retinal and the C-terminal peptide of transducin to probe the local structure and dynamics of these two hotspots of the rhodopsin activation process. In addition to the examination of local sites with solid-state 2H NMR spectroscopy, wide angle X-ray scattering (WAXS) provides us the chance of

  10. Fusion plasma theory. Task I. Magnetic confinement fusion plasma theory. Annual progress report, January 1, 1982-December 31, 1982

    International Nuclear Information System (INIS)

    Callen, J.D.

    1982-08-01

    The research on this contract over the past year has concentrated on some key tandem mirror confinement and heating issues (barrier trapping current, rf heating, low mode number stability) and on developing a comprehensive neoclassical transport theory for nonaxisymmetric toroidal plasmas (e.g., stellarators). Progress in these and some other miscellaneous areas are summarized briefly in this progress report

  11. The Implicit Leadership Theories of College and University Presidents. ASHE Annual Meeting Paper.

    Science.gov (United States)

    Birnbaum, Robert

    Theories implicit in college presidents' definitions of leadership are examined, since understanding presidents' leadership models may affect how they interpret their roles and the events they encounter. The source of the theory that is analyzed is the organizational leadership literature. Research traditions in organizational leadership are…

  12. Carbonation of wollastonite(001) competing hydration: microscopic insights from ion spectroscopy and density functional theory.

    Science.gov (United States)

    Longo, Roberto C; Cho, Kyeongjae; Brüner, Philipp; Welle, Alexander; Gerdes, Andreas; Thissen, Peter

    2015-03-04

    In this paper, we report about the influence of the chemical potential of water on the carbonation reaction of wollastonite (CaSiO3) as a model surface of cement and concrete. Total energy calculations based on density functional theory combined with kinetic barrier predictions based on nudge elastic band method show that the exposure of the water-free wollastonite surface to CO2 results in a barrier-less carbonation. CO2 reacts with the surface oxygen and forms carbonate (CO3(2-)) complexes together with a major reconstruction of the surface. The reaction comes to a standstill after one carbonate monolayer has been formed. In case one water monolayer is covering the wollastonite surface, the carbonation is no more barrier-less, yet ending in a localized monolayer. Covered with multilayers of water, the thermodynamic ground state of the wollastonite completely changes due to a metal-proton exchange reaction (also called early stage hydration) and Ca(2+) ions are partially removed from solid phase into the H2O/wollastonite interface. Mobile Ca(2+) reacts again with CO2 and forms carbonate complexes, ending in a delocalized layer. By means of high-resolution time-of-flight secondary-ion mass spectrometry images, we confirm that hydration can lead to a partially delocalization of Ca(2+) ions on wollastonite surfaces. Finally, we evaluate the impact of our model surface results by the meaning of low-energy ion-scattering spectroscopy combined with careful discussion about the competing reactions of carbonation vs hydration.

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

    Energy Technology Data Exchange (ETDEWEB)

    1979-07-01

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

  14. Molecular and vibrational structure of diphenylether and its 4,4' -dibromo derivative. Infrared linear dichroism spectroscopy and density functional theory calculations

    DEFF Research Database (Denmark)

    Eriksen, Troels K; Karlsen, Eva; Spanget-Larsen, Jens

    2015-01-01

    The title compounds were investigated by means of Linear Dichroism (LD) IR spectroscopy on samples partially aligned in uniaxially stretched low-density polyethylene and by density functional theory calculations. Satisfactory overall agreement between observed and calculated vibrational wavenumbers...

  15. Microscopic theory of photon-correlation spectroscopy in strong-coupling semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Schneebeli, Lukas

    2009-11-27

    would be a great contribution in the growing field of quantum optics in semiconductors. The efforts in QD systems are again driven by the atomic systems which not only have shown the vacuum Rabi splitting, but also the second rung, e.g. via direct spectroscopy and via photon-correlation measurements. In this thesis, it is shown that spectrally resolved photon-statistics measurements of the resonance fluorescence from realistic semiconductor quantum-dot systems allow for high contrast identification of the two-photon strong-coupling states. Using a microscopic theory, the second-rung resonance of Jaynes-Cummings ladder is analyzed and optimum excitation conditions are determined. The computed photon-statistics spectrum displays gigantic, experimentally robust resonances at the energetic positions of the second-rung emission. The resonance fluorescence equations are derived and solved for strong-coupling semiconductor quantum-dot systems using a fully quantized multimode theory and a cluster-expansion approach. A reduced model is developed to explain the origin of auto- and cross-correlation resonances in the two-photon emission spectrum of the fluorescent light. These resonances are traced back to the two-photon strong-coupling states of Jaynes-Cummings ladder. The accuracy of the reduced model is verified via numerical solution of the resonance fluorescence equations. The analysis reveals the direct relation between the squeezed-light emission and the strong-coupling states in optically excited semiconductor systems. (orig.)

  16. THE GENERAL ATOMICS FUSION THEORY PROGRAM ANNUAL REPORT FOR GRANT YEAR 2004

    International Nuclear Information System (INIS)

    PROJECT STAFF

    2004-01-01

    The dual objective of the fusion theory program at General Atomics (GA) is to significantly advance our scientific understanding of the physics of fusion plasmas and to support the DIII-D and other tokamak experiments. The program plan is aimed at contributing significantly to the Fusion Energy Science and the Tokamak Concept Improvement goals of the Office of Fusion Energy Sciences (OFES)

  17. Investigating tautomeric polymorphism in crystalline anthranilic acid using terahertz spectroscopy and solid-state density functional theory.

    Science.gov (United States)

    Delaney, Sean P; Witko, Ewelina M; Smith, Tiffany M; Korter, Timothy M

    2012-08-02

    Terahertz spectroscopy is sensitive to the interactions between molecules in the solid-state and recently has emerged as a new analytical tool for investigating polymorphism. Here, this technique is applied for the first time to the phenomenon of tautomeric polymorphism where the crystal structures of anthranilic acid (2-aminobenzoic acid) have been investigated. Three polymorphs of anthranilic acid (denoted Forms I, II and III) were studied using terahertz spectroscopy and the vibrational modes and relative polymorph stabilities analyzed using solid-state density functional theory calculations augmented with London dispersion force corrections. Form I consists of both neutral and zwitterionic molecules and was found to be the most stable polymorph as compared to Forms II and III (both containing only neutral molecules). The simulations suggest that a balance between steric interactions and electrostatic forces is responsible for the favoring of the mixed neutral/zwitterion solid over the all neutral or all zwitterion crystalline arrangements.

  18. Theory of nuclear structure and reactions. Annual technical progress report, April 1, 1984-March 31, 1985

    International Nuclear Information System (INIS)

    Macfarlane, M.H.; Serot, B.D.

    1985-01-01

    In the period covered by this report, work focused on five main areas: (1) relativistic effects in intermediate-energy nuclear reactions; (2) the role of quarks and gluons in nuclear physics; (3) quantum hadrodynamics and relativistic nuclear mean-field theory; (4) structure and reaction effects in intermediate-energy nuclear reactions; and (5) weak and electromagnetic interactions in nuclei. Results and publications in these areas are summarized. Publications are listed

  19. Spectroscopy of SU(4) composite Higgs theory with two distinct fermion representations

    Science.gov (United States)

    Ayyar, Venkitesh; DeGrand, Thomas; Golterman, Maarten; Hackett, Daniel C.; Jay, William I.; Neil, Ethan T.; Shamir, Yigal; Svetitsky, Benjamin

    2018-04-01

    We have simulated the SU(4) lattice gauge theory coupled to dynamical fermions in the fundamental and two-index antisymmetric (sextet) representations simultaneously. Such theories arise naturally in the context of composite Higgs models that include a partially composite top quark. We describe the low-lying meson spectrum of the theory and fit the pseudoscalar masses and decay constants to chiral perturbation theory. We infer as well the mass and decay constant of the Goldstone boson corresponding to the nonanomalous U(1) symmetry of the model. Our results are broadly consistent with large-Nc scaling and vector-meson dominance.

  20. Density functional theory and surface enhanced Raman spectroscopy studies of tautomeric hypoxanthine and its adsorption behaviors in electrochemical processes

    International Nuclear Information System (INIS)

    Huang, Wei; Jiang, Jin-Zhi; Chen, Liang; Zhang, Bi-Qi; Deng, Shu-Fen; Sun, Jian Jun; Chen, Wen-Kai

    2015-01-01

    ABSTRACT: Hypoxanthine, a purine heterocyclic compound with N and O atoms, has capability to combine metal ions or adsorb on metals. By using density functional theory (DFT) method calculation, the energy, charge distribution, molecular orbital and vibration spectra information of tautomeric hypoxanthine were given. Combined with these DFT results, the influence of pH on the structure of tautomeric hypoxanthine was studied by surface enhanced Raman spectroscopy (SERS). Electrochemical SERS was applied to study the properties of hypoxanthine/gold interface. It is found that the structure of adsorbed hypoxanthine was changed from slightly tilted to upright with negatively moving of potentials

  1. Safranin-O dye in the ground state. A study by density functional theory, Raman, SERS and infrared spectroscopy

    Science.gov (United States)

    Lofrumento, C.; Arci, F.; Carlesi, S.; Ricci, M.; Castellucci, E.; Becucci, M.

    2015-02-01

    The analysis of ground state structural and vibrational properties of Safranin-O is presented. The experimental results, obtained by FTIR, Raman and SERS spectroscopy, are discussed in comparison to the results of DFT calculations carried out at the B3LYP/6-311 + G(d,p) level of theory. The calculated spectra reproduce quite satisfactorily the experimental data. The calculated Safranin-O equilibrium structure and the assignment of the vibrational spectra are reported as well. From the changes between Raman and SERS spectra a model is presented for the interaction of Safranin-O with silver nanoparticles.

  2. Theory of RBE. Annual technical progress report, 1 January--31 December, 1994

    International Nuclear Information System (INIS)

    Katz, R.

    1994-01-01

    In researching the theory of RBE, attention is focused on several topics of importance. They include: improving knowledge of the radial distribution of dose about the path of an energetic heavy ion in different media; calculations which have demonstrated that three Escherichia coli mutants behave as 1-hit detectors; lethal mutations in a nematode induced by gamma radiation and heavy ion beams; prevalence in cancer induction in the Harderian gland by HZE particles; subtleties in the analysis of radiobiological data; low-dose irradiation effects; high LET effects; cellular radiosensitivity parameters; and radial dose calculations for mammalian cells

  3. Lecture notes on: Electrical theory behind the measurement of body fluids with bioimpedance spectroscopy (BIS)

    DEFF Research Database (Denmark)

    Jødal, Lars

    The lecture notes describe how body fluid volumes can be measured/estimated using the technique bio-impedance spectroscopy (BIS). The opening chapters assume little or none technical/mathematical knowledge and can hopefully be read by anyone interested in the techneque. Later chapters become more...

  4. Fifth-order Raman spectroscopy of liquid benzene : Experiment and theory

    NARCIS (Netherlands)

    Milne, C. J.; Li, Y. L.; Jansen, T. L. C.; Huang, L.; Miller, R. J. D.

    2006-01-01

    The heterodyned fifth-order Raman response of liquid benzene has been measured and characterized by exploiting the passive-phase stabilization of diffractive optics. This result builds on our previous work with liquid carbon disulfide and extends the spectroscopy to a new liquid for the first time.

  5. Beschleunigerlaboratorium der Universitaet und der Technischen Universitaet Muenchen: Annual report 1984

    International Nuclear Information System (INIS)

    1984-01-01

    This annual report contains extended abstracts about the work performed at the named institute together with a list of publications and reports. The work concerns heavy ion reactions, reactions with light and polarized particles, nuclear spectroscopy, atomic physics, accelerator mass spectroscopy, the theory of nuclear reactions and nuclear structure, and developments of accelerators, radiation detectors, and data processing. (HSI) [de

  6. Coincidence and covariance data acquisition in photoelectron and -ion spectroscopy. I. Formal theory

    Science.gov (United States)

    Mikosch, Jochen; Patchkovskii, Serguei

    2013-10-01

    We derive a formal theory of noisy Poisson processes with multiple outcomes. We obtain simple, compact expressions for the probability distribution function of arbitrarily complex composite events and its moments. We illustrate the utility of the theory by analyzing properties of coincidence and covariance photoelectron-photoion detection involving single-ionization events. The results and techniques introduced in this work are directly applicable to more general coincidence and covariance experiments, including multiple ionization and multiple-ion fragmentation pathways.

  7. Nuclear Level Densities for Modeling Nuclear Reactions: An Efficient Approach Using Statistical Spectroscopy: Annual Scientific Report July 2004

    International Nuclear Information System (INIS)

    Calvin W. Johnson

    2004-01-01

    The general goal of the project is to develop and implement computer codes and input files to compute nuclear densities of state. Such densities are important input into calculations of statistical neutron capture, and are difficult to access experimentally. In particular, we will focus on calculating densities for nuclides in the mass range A ?????? 50 - 100. We use statistical spectroscopy, a moments method based upon a microscopic framework, the interacting shell model. In this report we present our progress for the past year

  8. Understanding interface properties from high kinetic energy photoelectron spectroscopy and first principles theory

    International Nuclear Information System (INIS)

    Granroth, Sari; Olovsson, Weine; Holmstroem, Erik; Knut, Ronny; Gorgoi, Mihaela; Svensson, Svante; Karis, Olof

    2011-01-01

    Advances in instrumentation regarding 3rd generation synchrotron light sources and electron spectrometers has enabled the field of high kinetic energy photoelectron spectroscopy (HIKE) (also often denoted hard X-ray photoelectron spectroscopy (HX-PES or HAXPES)). Over the last years, the amount of investigations that relies on the HIKE method has increased dramatically and can arguably be said to have given a rebirth of the interest in photoelectron spectroscopy in many areas. It is in particular the much increased mean free path at higher kinetic energies in combination with the elemental selectivity of the core level spectroscopies in general that has lead to this fact, as it makes it possible to investigate the electronic structure of materials with a substantially reduced surface sensitivity. In this review we demonstrate how HIKE can be used to investigate the interface properties in multilayer systems. Relative intensities of the core level photoelectron peaks and their chemical shifts derived from binding energy changes are found to give precise information on physico-chemical properties and quality of the buried layers. Interface roughening, including kinetic properties such as the rate of alloying, and temperature effects on the processes can be analyzed quantitatively. We will also provide an outline of the theoretical framework that is used to support the interpretation of data. We provide examples from our own investigations of multilayer systems which comprises both systems of more model character and a multilayer system very close to real applications in devices that are considered to be viable alternative to the present read head technology. The experimental data presented in this review is exclusively recorded at the BESSY-II synchrotron at the Helmholtz-Zentrum Berlin fuer Materialien und Energie. This HIKE facility is placed at the bending magnet beamline KMC-1, which makes it different from several other facilities which relies on undulators as

  9. Second Harmonic Correlation Spectroscopy: Theory and Principles for Determining Surface Binding Kinetics.

    Science.gov (United States)

    Sly, Krystal L; Conboy, John C

    2017-06-01

    A novel application of second harmonic correlation spectroscopy (SHCS) for the direct determination of molecular adsorption and desorption kinetics to a surface is discussed in detail. The surface-specific nature of second harmonic generation (SHG) provides an efficient means to determine the kinetic rates of adsorption and desorption of molecular species to an interface without interference from bulk diffusion, which is a significant limitation of fluorescence correlation spectroscopy (FCS). The underlying principles of SHCS for the determination of surface binding kinetics are presented, including the role of optical coherence and optical heterodyne mixing. These properties of SHCS are extremely advantageous and lead to an increase in the signal-to-noise (S/N) of the correlation data, increasing the sensitivity of the technique. The influence of experimental parameters, including the uniformity of the TEM00 laser beam, the overall photon flux, and collection time are also discussed, and are shown to significantly affect the S/N of the correlation data. Second harmonic correlation spectroscopy is a powerful, surface-specific, and label-free alternative to other correlation spectroscopic methods for examining surface binding kinetics.

  10. Modern spectroscopy

    CERN Document Server

    Hollas, J Michael

    2013-01-01

    The latest edition of this highly acclaimed title introduces the reader to a wide range of spectroscopies, and includes both the background theory and applications to structure determination and chemical analysis.  It covers rotational, vibrational, electronic, photoelectron and Auger spectroscopy, as well as EXAFs and the theory of lasers and laser spectroscopy. A  revised and updated edition of a successful, clearly written book Includes the latest developments in modern laser techniques, such as cavity ring-down spectroscopy and femtosecond lasers Provides numerous worked examples, calculations and questions at the end of chapters.

  11. X-ray and γ-ray spectroscopy of solids under pressure: Annual technical progress report, October 1987-October 1988

    International Nuclear Information System (INIS)

    Ingalls, R.L.

    1988-01-01

    This report summarizes studies of various materials at high pressures by means of x-ray and α-ray absorption spectroscopy. It is to be recalled that pressure is a fundamental thermodynamic variable. In particular it enables one to control the state of the material, such as liquid or solid, insulating or conducting, para- or ferromagnetic, etc. We have developed such techniques suitable for use with synchrotron radiation such as at the Stanford Synchrotron Radiation Laboratory (SSRL). Under the subject DOE grant we have successfully continued such work. We have also renewed our Moessbauer studies

  12. Theory of tunneling spectroscopy in UPd{sub 2}Al{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Parker, David [MPIPKS, Nothnitzer Str. 38, Dresden 01187 (Germany); Thalmeier, and Peter [MPI CPFS, Nothnitzer Str. 40, Dresden 01187 (Germany)

    2007-07-01

    There is still significant debate about the symmetry of the order parameter in the heavy-fermion superconductor UPd{sub 2}Al{sub 3}, with proposals for cos(k{sub 3}),cos(2k{sub 3}), sin(k{sub 3}), and e{sup i{phi}} sin(k{sub 3}). Here we analyze the tunneling spectroscopy of this compound and demonstrate that the experimental results by Jourdan et al (Nature 398, 47 (1999)) are inconsistent with the last two order parameters, which are expected to show zero-bias conductance peaks. We propose a definitive tunneling experiment to distinguish between the first two order parameters.

  13. Dispersion theory and sum rules for the non-minimum phase problem in optical spectroscopy

    International Nuclear Information System (INIS)

    Peiponen, Kai-Erik

    2009-01-01

    Dispersion relations and sum rules for integer powers of an optical response function are given in the case of the non-minimum phase problem. These relations were obtained using the concept of the Hilbert transform and Blaschke product. The theory presented in this paper is useful both in basic and applied studies of non-minimum phase functions in optics, and also other fields of physics such as high energy physics.

  14. Test of special relativity theory by means of laser spectroscopy on relativistic 7Li+ ions in the ESR

    International Nuclear Information System (INIS)

    Botermann, Benjamin

    2012-01-01

    The invariance under Lorentz transformation of the laws of physics is a fundamental postulate of modern physics and all theories of the fundamental interactions have been stated in a covariant form. Although the theory of Special Relativity (SR) has been tested and confirmed with high accuracy in a large number of experiments, improved tests are of fundamental interest due to the far-reaching relevance of this postulate. Additionally modern attempts of a unified description of the four fundamental interactions point to possible violations of Lorentz invariance. In this context experiments of the Ives-Stilwell type for a test of time dilation play an important role. High resolution laser spectroscopy is applied on relativistic particle beams to investigate the validity of the relativistic Doppler formula - and therefore of the time dilation factor γ. In the course of this thesis an Ives-Stilwell experiment was performed with 7 Li + ions at a velocity of 34 % of the speed of light, which were stored at the experimental storage ring (ESR) of the GSI Helmholtzzentrum fuer Schwerionenforschung. The techniques of Λ- as well as saturation spectroscopy were employed on the 1s2s 3 S 1 →1s2p 3 P 2 transition. By a computer based analysis of the fluorescence detection system and utilization of appropriate edge filters the signal to noise ratio was decisively improved and the application of an additional pump laser allowed for the observation of a saturation signal for the first time. The frequency stability of both laser systems was specified by means of a frequency comb to obtain the highest possible accuracy. The data from the beam times were analyzed in the frameworks of the Robertson-Mansouri-Sexl test theory (RMS) and the Standard Model Extension (SME) and the corresponding upper limits of the relevant test parameters of the assigned theories were calculated. The upper limit of the parameter α was improved by a factor of 4 compared to earlier measurements performed

  15. Nuclear chemistry research and spectroscopy with radioactive sources. Twenty-second annual progress report, February 1, 1986-January 31, 1987

    International Nuclear Information System (INIS)

    Fink, R.W.

    1986-01-01

    The nuclear chemistry group in the School of Chemistry continues investigations of radioactive decay of nuclei far from stability under this DOE contract. These nuclei are produced with heavy ions from the Holifield Heavy Ion Research Facility (HHIRF) and studied on-line with the University Isotope Separator at Oak Ridge (UNISOR). Radioactive decay represents a unique method for the population of low-energy, low-spin structures in nuclei, and new phenomena which do not occur near stability can be explored. Our research interest encompasses three aspects of nuclear structure: (1) nuclear spectroscopy with detailed γγt, e - γt, Xγt, αγt multiparameter coincidence spectrometry; (2) measurements of single γ-ray angular distributions and magnetic moments of mass separated low-temperature oriented nuclei, using the helium dilution refrigerator ''ORIENT'' being installed on-line to the isotope separator; and (3) on-line laser hyperfine structure (hfs) and isotope shift measurements for determination of nuclear quadrupole moments, nuclear spins, and changes in mean nuclear charge radii as a means of revealing systematic shape changes in nuclei. 35 refs., 8 figs., 1 tab

  16. Nuclear chemistry research and spectroscopy with radioactive sources. Twentieth annual progress report, September 1, 1983-August 31, 1984

    International Nuclear Information System (INIS)

    Fink, R.W.

    1984-01-01

    Research under this continuing DOE contract centers on radioactive decay studies of nuclei far from stability produced with heavy ions from the Holifield Heavy Ion Research Facility (HHIRF) and studied on-line with the University Isotope Separator at Oak Ridge (UNISOR). These investigations encompass three aspects of nuclear structure research: nuclear spectroscopic measurements involving detailed γγt, γe - t, and Xγt three-parameter coincidence spectrometry; on-line laser hyperfine structure (hfs) and isotope shift spectroscopy for determining quadrupole moments, nuclear spins, and mean nuclear charge radii; and computer calculations of nuclear model predictions for comparison with the experimental level schemes. The focus of this research program is on odd-mass nuclei in which the odd nucleon probes the core, making possible observation of such phenomena as the onset of abrupt shape changes, the occurrence of shape coexistence, and shell-model intruder states. These phenomena are critical tests of concepts fundamental to an understanding of low-energy nuclear structure, such as nuclear deformations, shell models, collective models, and particle-core couplings

  17. Nuclear chemistry research and spectroscopy with radioactive sources. Twenty-first annual progress report, February 1, 1985-January 31, 1986

    International Nuclear Information System (INIS)

    Fink, R.W.

    1985-01-01

    The nuclear chemistry group in the School of Chemistry continues investigating the radioactive decay of nuclei far from stability under this DOE contract. These nuclei are produced with heavy ions from the Holifield Heavy Ion Research Facility [HHIRF] and studied on-line with the University Isotope Separator at Oak Ridge [UNISOR]. Radioactive decay represents a unique method for the population of low-energy, low-spin structures in nuclei, and new phenomena which do not occur near stability can be explored. Our research encompasses three aspects of nuclear structure: (1) nuclear spectroscopy with detailed γγt, e - γt, Xγt, etc., multiparameter coincidence spectrometry; (2) on-line laser hyperfine structure [hfs] and isotope shift measurements for the determination of nuclear quadrupole moments, nuclear spins, and changes in mean nuclear charge radii as a means of revealing systematic shape changes in nuclei; and (3) theoretical calculations of predictions of nuclear models for comparison with experimental level structures in nuclei studied at UNISOR. 20 refs., 9 figs., 2 tabs

  18. Hydrogen, oxygen and hydroxyl on porous silicon surface: A joint density-functional perturbation theory and infrared spectroscopy approach

    International Nuclear Information System (INIS)

    Alfaro, Pedro; Palavicini, Alessio; Wang, Chumin

    2014-01-01

    Based on the density functional perturbation theory (DFPT), infrared absorption spectra of porous silicon are calculated by using an ordered pore model, in which columns of silicon atoms are removed along the [001] direction and dangling bonds are initially saturated with hydrogen atoms. When these atoms on the pore surface are gradually replaced by oxygen ones, the ab-initio infrared absorption spectra reveal oxygen, hydroxyl, and coupled hydrogen–oxygen vibrational modes. In a parallel way, freestanding porous silicon samples were prepared by using electrochemical etching and they were further thermally oxidized in a dry oxygen ambient. Fourier transform infrared spectroscopy was used to investigate the surface modifications caused by oxygen adsorption. In particular, the predicted hydroxyl and oxygen bound to the silicon pore surface are confirmed. Finally, a global analysis of measured transmittance spectra has been performed by means of a combined DFPT and thin-film optics approach. - Highlights: • The density functional perturbation theory is used to study infrared absorption. • An ordered pore model is used to investigate the oxidation in porous silicon (PSi). • Infrared transmittance spectra of oxidized PSi freestanding samples are measured

  19. Biochemical Support for the “Threshold” Theory of Creativity: A Magnetic Resonance Spectroscopy Study

    Science.gov (United States)

    Jung, Rex E.; Gasparovic, Charles; Chavez, Robert S.; Flores, Ranee A.; Smith, Shirley M.; Caprihan, Arvind; Yeo, Ronald A.

    2009-01-01

    A broadly accepted definition of creativity refers to the production of something both novel and useful within a given social context. Studies of patients with neurological and psychiatric disorders and neuroimaging studies of healthy controls have each drawn attention to frontal and temporal lobe contributions to creativity. Based on previous magnetic resonance (MR) spectroscopy studies demonstrating relationships between cognitive ability and concentrations of N-acetyl-aspartate (NAA), a common neurometabolite, we hypothesized that NAA assessed in gray and white matter (from a supraventricular slab) would relate to laboratory measures of creativity. MR imaging and divergent thinking measures were obtained in a cohort of 56 healthy controls. Independent judges ranked the creative products of each participant, from which a “Composite Creativity Index” (CCI) was created. Different patterns of correlations between NAA and CCI were found in higher verbal ability versus lower verbal ability participants, providing neurobiological support for a critical “threshold” regarding the relationship between intelligence and creativity. To our knowledge, this is the first report assessing the relationship between brain chemistry and creative cognition, as measured with divergent thinking, in a cohort comprised exclusively of normal, healthy participants. PMID:19386928

  20. Clock hypothesis of relativity theory, maximal acceleration, and Mössbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Potzel, W., E-mail: wpotzel@ph.tum.de [Technische Universität München, Physik-Department E15 (Germany)

    2016-12-15

    Results obtained several years ago using the high-resolution 93.3 keV Mössbauer resonance in {sup 67}ZnO and β{sup ′}-brass have been reanalyzed with the notion that the clock hypothesis of Special Relativity Theory is not sufficient, but that a maximal acceleration a{sub m} exists and that an acceleration a contributes to the temperature dependence of the center shift by a term ±(1/2)(a/a{sub m}){sup 2}. The significance of the sign of this term is discussed in detail. For both substances a lower limit of a{sub m}>1.5⋅10{sup 21}m/s {sup 2} is inferred which is more than two orders of magnitude larger than - and thus excludes - the value a{sub m}=1⋅10{sup 19}m/s {sup 2} suggested by {sup 57}Fe rotor experiments.

  1. Electronic Structure of the Organic Semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from Soft X-ray Spectroscopies and Density Functional Theory Calculations

    Energy Technology Data Exchange (ETDEWEB)

    DeMasi, A.; Piper, L; Zhang, Y; Reid, I; Wang, S; Smith, K; Downes, J; Pelkekis, N; McGuinness, C; Matsuura, A

    2008-01-01

    The element-specific electronic structure of the organic semiconductor aluminum tris-8-hydroxyquinoline (Alq3) has been studied using a combination of resonant x-ray emission spectroscopy, x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and density functional theory (DFT) calculations. Resonant and nonresonant x-ray emission spectroscopy were used to measure directly the carbon, nitrogen and oxygen 2p partial densities of states in Alq3, and good agreement was found with the results of DFT calculations. Furthermore, resonant x-ray emission at the carbon K-edge is shown to be able to measure the partial density of states associated with individual C sites. Finally, comparison of previous x-ray emission studies and the present data reveal the presence of clear photon-induced damage in the former.

  2. Electronic structure of the organic semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from soft x-ray spectroscopies and density functional theory calculations.

    Science.gov (United States)

    DeMasi, A; Piper, L F J; Zhang, Y; Reid, I; Wang, S; Smith, K E; Downes, J E; Peltekis, N; McGuinness, C; Matsuura, A

    2008-12-14

    The element-specific electronic structure of the organic semiconductor aluminum tris-8-hydroxyquinoline (Alq(3)) has been studied using a combination of resonant x-ray emission spectroscopy, x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and density functional theory (DFT) calculations. Resonant and nonresonant x-ray emission spectroscopy were used to measure directly the carbon, nitrogen and oxygen 2p partial densities of states in Alq(3), and good agreement was found with the results of DFT calculations. Furthermore, resonant x-ray emission at the carbon K-edge is shown to be able to measure the partial density of states associated with individual C sites. Finally, comparison of previous x-ray emission studies and the present data reveal the presence of clear photon-induced damage in the former.

  3. Mars Infrared Spectroscopy: From Theory and the Laboratory To Field Observations

    Science.gov (United States)

    Kirkland, Laurel (Editor); Mustard, John (Editor); McAfee, John (Editor); Hapke, Bruce (Editor); Ramsey, Michael (Editor)

    2002-01-01

    The continuity and timely implementation of the Mars exploration strategy relies heavily on the ability of the planetary community to interpret infrared spectral data. However, the increasing mission rate, data volume, and data variety, combined with the small number of spectroscopists within the planetary community, will require a coordinated community effort for effective and timely interpretation of the newly acquired and planned data sets. Relevant spectroscopic instruments include the 1996 TES, 2001 THEMIS, 2003 Pancam, 2003 Mini-TES, 2003 Mars Express OMEGA, 2003 Mars Express PFS, and 2005 CFUSM. In light of that, leaders of the Mars spectral community met June 4-6 to address the question: What terrestrial theoretical, laboratory, and field studies are most needed to best support timely interpretations of current and planned visible infrared spectrometer data sets, in light of the Mars Program goals? A primary goal of the spectral community is to provide a reservoir of information to enhance and expand the exploration of Mars. Spectroscopy has a long history of providing the fundamental compositional discoveries in the solar system, from atmospheric constituents to surface mineralogy, from earth-based to spacecraft-based observations. However, such spectroscopic compositional discoveries, especially surface mineralogies, have usually come after long periods of detailed integration of remote observations, laboratory analyses, and field measurements. Spectroscopic information of surfaces is particularly complex and often is confounded by interference of broad, overlapping absorption features as well as confusing issues of mixtures, coatings, and grain size effects. Thus some spectroscopic compositional discoveries have come only after many years of research. However, we are entering an era of Mars exploration with missions carrying sophisticated spectrometers launching about every 2 years. It is critical that each mission provide answers to relevant questions

  4. Distinguishing Nitro vs Nitrito Coordination in Cytochrome c' Using Vibrational Spectroscopy and Density Functional Theory.

    Science.gov (United States)

    Nilsson, Zach N; Mandella, Brian L; Sen, Kakali; Kekilli, Demet; Hough, Michael A; Moënne-Loccoz, Pierre; Strange, Richard W; Andrew, Colin R

    2017-11-06

    Nitrite coordination to heme cofactors is a key step in the anaerobic production of the signaling molecule nitric oxide (NO). An ambidentate ligand, nitrite has the potential to coordinate via the N- (nitro) or O- (nitrito) atoms in a manner that can direct its reactivity. Distinguishing nitro vs nitrito coordination, along with the influence of the surrounding protein, is therefore of particular interest. In this study, we probed Fe(III) heme-nitrite coordination in Alcaligenes xylosoxidans cytochrome c' (AXCP), an NO carrier that excludes anions in its native state but that readily binds nitrite (K d ∼ 0.5 mM) following a distal Leu16 → Gly mutation to remove distal steric constraints. Room-temperature resonance Raman spectra (407 nm excitation) identify ν(Fe-NO 2 ), δ(ONO), and ν s (NO 2 ) nitrite ligand vibrations in solution. Illumination with 351 nm UV light results in photoconversion to {FeNO} 6 and {FeNO} 7 states, enabling FTIR measurements to distinguish ν s (NO 2 ) and ν as (NO 2 ) vibrations from differential spectra. Density functional theory calculations highlight the connections between heme environment, nitrite coordination mode, and vibrational properties and confirm that nitrite binds to L16G AXCP exclusively through the N atom. Efforts to obtain the nitrite complex crystal structure were hampered by photochemistry in the X-ray beam. Although low dose crystal structures could be modeled with a mixed nitrite (nitro)/H 2 O distal population, their photosensitivity and partial occupancy underscores the value of the vibrational approach. Overall, this study sheds light on steric determinants of heme-nitrite binding and provides vibrational benchmarks for future studies of heme protein nitrite reactions.

  5. Development of an x-ray beam line at the NSLS for studies in materials science using x-ray absorption spectroscopy: Annual progress report

    International Nuclear Information System (INIS)

    Sayers, D.E.

    1986-01-01

    Although only in operation since May, 1985, the X-11 participation research team (PRT) at the NSLS has already demonstrated that it is one of the leading centers of x-ray absorption spectroscopy (XAS). During this time, results have been obtained and programs initiated in a number of areas, for example: interfaces, including deposited metal-metal and metal-semiconductor systems, multilayers and ion implanted layers; electrochemical systems, including Pt electrode fuel cells, Ni oxide battery electrodes, conducting polymers, passivation and corrosion; catalysts, including highly-dispersed supported metal catalysts and zeolite systems; quasi-crystals, heavy fermion systems, uranium and neptunium compounds, rare gas clusters, disordered metals and semiconductors, ferroelectric transition; and, biological systems and related models, including synthetic porphyrins and a number of metalloproteins. In concert with these scientific results have been a number of developments involving the technique itself. These include implementation of unique optical systems on both the A and B lines for optical performance over their designed energy ranges, advances in experimental capability, particular in glancing angle studies, optimization of ion chambers for surface studies, the improvement of electron yield detectors, and improved software for data acquisition and analysis. This report emphasizes some of the research highlights and significant developments of our PRT which occurred during the past year. A detailed bibliography of papers and talks resulting from work done at our beamline and the progress reports for our PRT which were in the 1985 NSLS Annual Report are appended

  6. Mars Infrared Spectroscopy: From Theory and the Laboratory to Field Observations

    Science.gov (United States)

    Kirkland, L.; Mustard, J.; McAfee, J.; Hapke, B.; Ramsey, M.

    2002-12-01

    Visible-infrared spectroscopy has a long history of providing compositional discoveries in the solar system. A primary goal of the Mars visible-infrared spectral community is to provide information to enhance the exploration of Mars. We are entering an era of Mars exploration with missions every ~2 years. It is critical that each mission provide information to optimize the success of the next mission. That will not occur effectively unless the data can be analyzed on a ~2-year rate. Our current knowledge of spectral properties of materials and effects of the natural environment are not sufficient for the accurate interpretations needed for such time critical objectives. Relevant instruments include the 1996 TES, 2001 THEMIS, 2003 Mars Express OMEGA and PFS, 2003 MER Pancam and Mini-TES, and the 2005 CRISM. Two critical gaps that cannot be filled by individual researchers alone exist in moving toward the goal of rapid and accurate analysis. These are in coordinated "end-to-end" field testing and public spectral libraries. Three related gaps are in data from terrestrial sites to aid interpretations of the orbited spectrometers, lack of high quality development data to support landers, and delays in funding non-flight team members owing to lack of coordination between research and analysis proposal dues dates and mission data releases. A detailed discussion of the each of these areas is in a workshop report through the web site below. The two critical gaps are summarized below. Field Testing. Field/rover, airborne/satellite, and telescopic measurements are sensitive to very different effects, and these differ from those present in the lab. Thus a convincing determination of uncertainties requires demonstration through coordinated "end-to-end" field testing, using: (1) Data sets of appropriate terrestrial analog sites that are measured with both geometric and spectral fidelity as close as possible to flight instruments; (2) Interpretation as applied to data of Mars; (3

  7. Annual report for 1980

    International Nuclear Information System (INIS)

    1980-01-01

    This annual report contains extended abstracts of the work done in the named Laboratory together with a list of publications and reports. The abstracts concern deep-inelastic and transfer reactions, compound-nucleus reactions including fusion and fission, reactions with light and with polarized particles, gamma-ray spectroscopy, and coulomb excitation, atomic physics, the irradiation of biological systems, nuclear structure, nuclear reaction theory, dissipative reactions, accelerator developments, the superconducting sector-cyclotron SuSe, the synchrotron-radiation source Little Erna, detectors, technology, the on-line computer system, the online-offline programming system GOOPSY, the megachannel analyzer for the acquisition of multidimensional events MADAME, and the central monitoring and control system ZUeSS. (HSI) [de

  8. Annual Report 1980

    International Nuclear Information System (INIS)

    1981-01-01

    This Annual Report covers the activities of the Institute of the Nuclear Physics Accelerator (KVI) during the year 1980. The main lines of research are on experimental nuclear physics and on nuclear theory. The experimental work of the laboratory is centred around a large and modern, k=160 MeV AVF cyclotron that became operational at the end of 1972. The experimental work in 1980 concentrated on high-resolution nuclear structure studies via transfer reactions and inelastic scattering, on the decay properties of giant resonances, on elastic and inelastic breakup of light and heavy ions, on the investigation of continuum γ-rays, on in-beam γ-ray and conversion electron spectroscopy, and on weak interactions. Much of the theoretical work was directed towards the Interacting Boson Model (IBM). Another major effort was done on the theoretical description of relativistic heavy-ion reactions via a Boltzmann equation approach. (Auth.)

  9. Probing Surface-Adlayer Conjugation on Organic-Modified Si(111) Surfaces with Microscopy, Scattering, Spectroscopy, and Density Functional Theory

    International Nuclear Information System (INIS)

    Kellar, Joshua A.; Lin, Jui-Ching; Kim, Jun-Hyun; Yoder, Nathan L.; Bevan, Kirk H.; Stokes, Grace Y.; Geiger, Franz M.; Nguyen, SonBinh T.; Bedzyk, Michael J.; Hersam, Mark C.

    2009-01-01

    Highly conjugated molecules bound to silicon are promising candidates for organosilicon electronic devices and sensors. In this study, 1-bromo-4-ethynylbenzene was synthesized and reacted with a hydrogen-passivated Si(111) surface via ultraviolet irradiation. Through an array of characterization and modeling tools, the binding configuration and morphology of the reacted molecule were thoroughly analyzed. Atomic force microscopy confirmed an atomically flat surface morphology following reaction, while X-ray photoelectron spectroscopy verified reaction to the surface via the terminal alkyne moiety. In addition, synchrotron X-ray characterization, including X-ray reflectivity, X-ray fluorescence, and X-ray standing wave measurements, enabled sub-angstrom determination of the position of the bromine atom with respect to the silicon lattice. This structural characterization was quantitatively compared with density functional theory (DFT) calculations, thus enabling the π-conjugation of the terminal carbon atoms to be deduced. The X-ray and DFT results were additionally corroborated with the vibrational spectrum of the organic adlayer, which was measured with sum frequency generation. Overall, these results illustrate that the terminal carbon atoms in 1-bromo-4-ethynylbenzene adlayers on Si(111) retain π-conjugation, thus revealing alkyne molecules as promising candidates for organosilicon electronics and sensing.

  10. Structural, electronic and vibrational properties of LaF3 according to density functional theory and Raman spectroscopy

    Science.gov (United States)

    Oreshonkov, A. S.; Roginskii, E. M.; Krylov, A. S.; Ershov, A. A.; Voronov, V. N.

    2018-06-01

    Crystal structure of LaF3 single crystal is refined in tysonite-type trigonal unit cell P c1 using density functional theory calculations and Raman spectroscopy. It is shown that trigonal structure with P c1 space group is more energy-efficient than hexagonal structure with space group P63 cm. Simulated Raman spectra obtained using LDA approximation is in much better agreement with experimental data than that obtained with PBE and PBEsol functionals of GGA. The calculated frequency value of silent mode B 2 in case of hexagonal structure P63 cm was found to be imaginary (unstable mode), thus the energy surface obtains negative curvature with respect to the corresponding normal coordinates of the mode which leads to instability of the hexagonal structure in harmonic approximation. The A 1g line at 214 cm‑1 in Raman spectra of LaF3 related to the translation of F2 ions along c axis can be connected with F2 ionic conductivity.

  11. Adducts of nitrogenous ligands with rhodium(II) tetracarboxylates and tetraformamidinate: NMR spectroscopy and density functional theory calculations.

    Science.gov (United States)

    Cmoch, Piotr; Głaszczka, Rafał; Jaźwiński, Jarosław; Kamieński, Bohdan; Senkara, Elżbieta

    2014-03-01

    Complexation of tetrakis(μ2-N,N'-diphenylformamidinato-N,N')-di-rhodium(II) with ligands containing nitrile, isonitrile, amine, hydroxyl, sulfhydryl, isocyanate, and isothiocyanate functional groups has been studied in liquid and solid phases using (1)H, (13)C and (15)N NMR, (13)C and (15)N cross polarisation-magic angle spinning NMR, and absorption spectroscopy in the visible range. The complexation was monitored using various NMR physicochemical parameters, such as chemical shifts, longitudinal relaxation times T1 , and NOE enhancements. Rhodium(II) tetraformamidinate selectively bonded only unbranched amine (propan-1-amine), pentanenitrile, and (1-isocyanoethyl)benzene. No complexation occurred in the case of ligands having hydroxyl, sulfhydryl, isocyanate, and isothiocyanate functional groups, and more expanded amine molecules such as butan-2-amine and 1-azabicyclo[2.2.2]octane. Such features were opposite to those observed in rhodium(II) tetracarboxylates, forming adducts with all kind of ligands. Special attention was focused on the analysis of Δδ parameters, defined as a chemical shift difference between signal in adduct and corresponding signal in free ligand. In the case of (1)H NMR, Δδ values were either negative in adducts of rhodium(II) tetraformamidinate or positive in adducts of rhodium(II) tetracarboxylates. Experimental findings were supported by density functional theory molecular modelling and gauge independent atomic orbitals chemical shift calculations. The calculation of chemical shifts combined with scaling procedure allowed to reproduce qualitatively Δδ parameters. Copyright © 2013 John Wiley & Sons, Ltd.

  12. High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory.

    Science.gov (United States)

    Lima, Frederico A; Bjornsson, Ragnar; Weyhermüller, Thomas; Chandrasekaran, Perumalreddy; Glatzel, Pieter; Neese, Frank; DeBeer, Serena

    2013-12-28

    X-ray absorption spectroscopy (XAS) is a widely used experimental technique capable of selectively probing the local structure around an absorbing atomic species in molecules and materials. When applied to heavy elements, however, the quantitative interpretation can be challenging due to the intrinsic spectral broadening arising from the decrease in the core-hole lifetime. In this work we have used high-energy resolution fluorescence detected XAS (HERFD-XAS) to investigate a series of molybdenum complexes. The sharper spectral features obtained by HERFD-XAS measurements enable a clear assignment of the features present in the pre-edge region. Time-dependent density functional theory (TDDFT) has been previously shown to predict K-pre-edge XAS spectra of first row transition metal compounds with a reasonable degree of accuracy. Here we extend this approach to molybdenum K-edge HERFD-XAS and present the necessary calibration. Modern pure and hybrid functionals are utilized and relativistic effects are accounted for using either the Zeroth Order Regular Approximation (ZORA) or the second order Douglas-Kroll-Hess (DKH2) scalar relativistic approximations. We have found that both the predicted energies and intensities are in excellent agreement with experiment, independent of the functional used. The model chosen to account for relativistic effects also has little impact on the calculated spectra. This study provides an important calibration set for future applications of molybdenum HERFD-XAS to complex catalytic systems.

  13. Sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory of arsenic dithiocarbamates.

    Science.gov (United States)

    Donahue, Courtney M; Pacheco, Juan S Lezama; Keith, Jason M; Daly, Scott R

    2014-06-28

    S K-edge X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TDDFT) calculations were performed on a series of As[S2CNR2]3 complexes, where R2 = Et2, (CH2)5 and Ph2, to determine how dithiocarbamate substituents attached to N affect As[S2CNR2]3 electronic structure. Complimentary [PPh4][S2CNR2] salts were also studied to compare dithiocarbamate bonding in the absence of As. The XAS results indicate that changing the orientation of the alkyl substituents from trans to cis (R2 = Et2vs. (CH2)5) yields subtle variations whereas differences associated with a change from alkyl to aryl are much more pronounced. For example, despite the differences in As 4p mixing, the first features in the S K-edge XAS spectra of [PPh4][S2CNPh2] and As[S2CNPh2]3 were both shifted by 0.3 eV compared to their alkyl-substituted derivatives. DFT calculations revealed that the unique shift observed for [PPh4][S2CNPh2] is due to phenyl-induced splitting of the π* orbitals delocalized over N, C and S. A similar phenomenon accounts for the shift observed for As[S2CNPh2]3, but the presence of two unique S environments (As-S and As···S) prevented reliable analysis of As-S covalency from the XAS data. In the absence of experimental values, DFT calculations revealed a decrease in As-S orbital mixing in As[S2CNPh2]3 that stems from a redistribution of electron density to S atoms participating in weaker As···S interactions. Simulated spectra obtained from TDDFT calculations reproduce the experimental differences in the S K-edge XAS data, which suggests that the theory is accurately modeling the experimental differences in As-S orbital mixing. The results highlight how S K-edge XAS and DFT can be used cooperatively to understand the electronic structure of low symmetry coordination complexes containing S atoms in different chemical environments.

  14. The Second Annual Student Scientific-Practical Conference in memory of M.Y. Kondratyev “Social Psychology: Issues of Theory and Practice”

    Directory of Open Access Journals (Sweden)

    Babanin P.A.

    2017-07-01

    Full Text Available The present report contains the report on the work of the Second Annual Student Scientific-Practical Conference in Memory of M.Y. Kondratyev «Social Psychology: Issues of Theory and Practice». The conference was attended by the undergraduate and graduate students of MSUPE who submitted the reports, which reflected modern trends in the study of socialization of the individual, optimization of motivation in learning and professional activity, harmonization of interpersonal and intergroup relations in various spheres of life of a modern man.

  15. Electronics Research Laboratory, Plasma Theory and Simulation Group annual progress report, January 1, 1989--December 31, 1989

    International Nuclear Information System (INIS)

    Birdsall, C.K.

    1989-01-01

    This is a brief progress report, covering our research in general plasma theory and simulation, plasma-wall physics theory and simulation, and code development. Reports written in this period are included with this mailing. A publications list plus abstracts for two major meetings are included

  16. Introductory Raman spectroscopy

    CERN Document Server

    Ferraro, John R

    2012-01-01

    Praise for Introductory Raman Spectroscopy Highlights basic theory, which is treated in an introductory fashion Presents state-of-the-art instrumentation Discusses new applications of Raman spectroscopy in industry and research.

  17. Number theory via Representation theory

    Indian Academy of Sciences (India)

    2014-11-09

    Number theory via Representation theory. Eknath Ghate. November 9, 2014. Eightieth Annual Meeting, Chennai. Indian Academy of Sciences1. 1. This is a non-technical 20 minute talk intended for a general Academy audience.

  18. Ferric Complexes of 3-Hydroxy-4-pyridinones Characterized by Density Functional Theory and Raman and UV−vis Spectroscopies

    Czech Academy of Sciences Publication Activity Database

    Šebestík, Jaroslav; Šafařík, Martin; Bouř, Petr

    2012-01-01

    Roč. 51, č. 8 (2012), s. 4473-4481 ISSN 0020-1669 R&D Projects: GA ČR GA203/07/1517; GA ČR GAP208/11/0105; GA MŠk(CZ) LH11033 Grant - others:AV ČR(CZ) M200550902 Institutional research plan: CEZ:AV0Z40550506 Keywords : Raman spectroscopy * UV-Vis spectroscopy * DFT * CAM-B3LYP * deferipron Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.593, year: 2012

  19. Effects of anions on the zwitterion stability of Glu, His and Arg investigated by IRMPD spectroscopy and theory

    NARCIS (Netherlands)

    O'Brien, J.T.; Prell, J.S.; Berden, G.; Oomens, J.; Williams, E.R.

    2010-01-01

    Interactions of halide anions (Cl-, Br-, and I-) with glutamic acid (Glu), histidine (His), and arginine (Arg) and their effects on stabilizing the zwitterionic form of these amino acids were investigated using infrared multiple photon dissociation (IRMPD) spectroscopy between 850 and 1900 cm(-1)

  20. Advanced techniques for actinide spectroscopy (ATAS 2012). Abstract book

    Energy Technology Data Exchange (ETDEWEB)

    Foerstendorf, Harald; Mueller, Katharina; Steudtner, Robin [eds.

    2012-07-01

    The abstract book of the International workshop on advanced techniques for actinide spectroscopy (ATAS 2012) include contributions concerning the following issues: environmental applications, NMR spectroscopy, vibrational spectroscopy, X-ray spectroscopy and theory, technical application: separation processes, emission spectroscopy.

  1. Advanced techniques for actinide spectroscopy (ATAS 2012). Abstract book

    International Nuclear Information System (INIS)

    Foerstendorf, Harald; Mueller, Katharina; Steudtner, Robin

    2012-01-01

    The abstract book of the International workshop on advanced techniques for actinide spectroscopy (ATAS 2012) include contributions concerning the following issues: environmental applications, NMR spectroscopy, vibrational spectroscopy, X-ray spectroscopy and theory, technical application: separation processes, emission spectroscopy.

  2. Lattice dynamics of binary and ternary phases in Ti–Si–C system: A combined Raman spectroscopy and density functional theory study

    International Nuclear Information System (INIS)

    Wdowik, U.D.; Twardowska, A.; Mȩdala-Wa̧sik, M.

    2015-01-01

    Results of the x-ray diffraction and the Raman spectroscopy experiments on the multiphase Ti–Si–C system containing Ti_3SiC_2 as the major phase and TiSi_2, TiC_x, and Ti_5Si_3/Ti_5Si_3C_x impurity phases are reported. Experimental studies are supported by the density functional theory calculations of the Raman spectra performed for the major and concomitant phases. The effect of carbon vacancies and impurities on the TiC_x and Ti_5Si_3C_x Raman spectra is investigated. It is shown that identification and refinement of the phase composition of the multicomponent Ti–Si–C system based on the theoretical Raman spectroscopy can be achieved when both frequencies and intensities of the simulated Raman-active modes are simultaneously considered. - Highlights: • Multiphase Ti-Si-C system is explored by Raman spectroscopy and DFT methods. • Ab initio Raman spectra of Ti3SiC2, TiSi2, TiCx, Ti5Si3/Ti5Si3Cx are investigated. • Raman intensities play key role in refinement of spectra from multiphase samples.

  3. Lattice dynamics of binary and ternary phases in Ti–Si–C system: A combined Raman spectroscopy and density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Wdowik, U.D., E-mail: sfwdowik@cyf-kr.edu.pl; Twardowska, A.; Mȩdala-Wa̧sik, M.

    2015-11-15

    Results of the x-ray diffraction and the Raman spectroscopy experiments on the multiphase Ti–Si–C system containing Ti{sub 3}SiC{sub 2} as the major phase and TiSi{sub 2}, TiC{sub x}, and Ti{sub 5}Si{sub 3}/Ti{sub 5}Si{sub 3}C{sub x} impurity phases are reported. Experimental studies are supported by the density functional theory calculations of the Raman spectra performed for the major and concomitant phases. The effect of carbon vacancies and impurities on the TiC{sub x} and Ti{sub 5}Si{sub 3}C{sub x} Raman spectra is investigated. It is shown that identification and refinement of the phase composition of the multicomponent Ti–Si–C system based on the theoretical Raman spectroscopy can be achieved when both frequencies and intensities of the simulated Raman-active modes are simultaneously considered. - Highlights: • Multiphase Ti-Si-C system is explored by Raman spectroscopy and DFT methods. • Ab initio Raman spectra of Ti3SiC2, TiSi2, TiCx, Ti5Si3/Ti5Si3Cx are investigated. • Raman intensities play key role in refinement of spectra from multiphase samples.

  4. Combining linear polarization spectroscopy and the Representative Layer Theory to measure the Beer-Lambert law absorbance of highly scattering materials.

    Science.gov (United States)

    Gobrecht, Alexia; Bendoula, Ryad; Roger, Jean-Michel; Bellon-Maurel, Véronique

    2015-01-01

    Visible and Near Infrared (Vis-NIR) Spectroscopy is a powerful non destructive analytical method used to analyze major compounds in bulk materials and products and requiring no sample preparation. It is widely used in routine analysis and also in-line in industries, in-vivo with biomedical applications or in-field for agricultural and environmental applications. However, highly scattering samples subvert Beer-Lambert law's linear relationship between spectral absorbance and the concentrations. Instead of spectral pre-processing, which is commonly used by Vis-NIR spectroscopists to mitigate the scattering effect, we put forward an optical method, based on Polarized Light Spectroscopy to improve the absorbance signal measurement on highly scattering samples. This method selects part of the signal which is less impacted by scattering. The resulted signal is combined in the Absorption/Remission function defined in Dahm's Representative Layer Theory to compute an absorbance signal fulfilling Beer-Lambert's law, i.e. being linearly related to concentration of the chemicals composing the sample. The underpinning theories have been experimentally evaluated on scattering samples in liquid form and in powdered form. The method produced more accurate spectra and the Pearson's coefficient assessing the linearity between the absorbance spectra and the concentration of the added dye improved from 0.94 to 0.99 for liquid samples and 0.84-0.97 for powdered samples. Copyright © 2014 Elsevier B.V. All rights reserved.

  5. Annual Report 2003

    International Nuclear Information System (INIS)

    Chmielewska, D.; Infeld, E.; Preibisz, Z.; Zupranski, P.

    2004-01-01

    In the presented ''Annual Report 2003'' the scientific, organizational end educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consists of the general information about management, scientific council, departments of SINS, scientific staff, visiting scientists, list of research project (grants) as well as information about PhD and DSc theses and the organized by SINS conferences and workshops. The second one: ''Reports on Research'' describes the research activities of SINS. It is divided into 12 sections - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Detectors and Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Ray Physics, Department of Nuclear Theory, Department of Material Studies, Department of Accelerator Physics and Technology, Department of Training and Consulting and Establishment for Nuclear Equipment). Each of these sections are preceded by short overview given by the head of given department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski is also given

  6. Annual report 1997

    Energy Technology Data Exchange (ETDEWEB)

    Chmielewska, D; Infeld, E; Zupranski, P [eds.

    1999-12-31

    In the presented ``Annual Report 1997`` the scientific, organizational end educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consist of the general information about management, scientific council, department of SINS, scientific staff, visiting scientists, list of research project (grants), PhD and DSc theses as well as the information about organized schools and exhibitions. The second one: ``Reports on Research`` describes the research activities of SINS. It is divided into 12 parts - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Radiation Physics, Department of Atomic Nucleus Theory, Department of Radiation Detectors, Department of Accelerator Physics and Technology, Department of Training an Consulting and Establishment for Nuclear Equipment). Each of these parts are foreworded by short overview given by the head of appropriate department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski is also given

  7. Annual Report 2002

    Energy Technology Data Exchange (ETDEWEB)

    Chmielewska, D; Infeld, E; Preibisz, Z; Zupranski, P [eds.

    2003-07-01

    In the presented ''Annual Report 2002'' the scientific, organizational end educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consist of the general information about management, scientific council, departments of SINS, scientific staff, visiting scientists, list of research project (grants) as well as information about PhD and DSc theses. The second one: ''Reports on Research'' describes the research activities of SINS. It is divided into 12 sections - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Detectors and Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Ray Physics, Department of Nuclear Theory, Department of Material Studies, Department of Accelerator Physics and Technology, Department of Training an Consulting and Establishment for Nuclear Equipment). Each of these sections are preceded by short overview given by the head of given department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski is also given.

  8. Annual Report 1998

    Energy Technology Data Exchange (ETDEWEB)

    Chmielewska, D; Infeld, E; Preibisz, Z; Zupranski, P [eds.

    1999-10-01

    In the presented ``Annual Report 1998`` the scientific, organizational and educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consists of the general information about management, scientific council, department of SINS, scientific staff, visiting scientists, list of research project (grants), PhD and DSc theses as well as the information about organized schools and exhibitions. The second one: ``Reports on Research`` describes the research activities of SINS. It is divided into 12 parts - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Radiation Physics, Department of Nuclear Theory, Department of Radiation Detectors, Department of Accelerator Physics and Technology, Department of Training an Consulting and Establishment for Nuclear Equipment). Each of these parts are preceded by a short overview given by the head of the given department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski is also given

  9. Annual report 1997

    International Nuclear Information System (INIS)

    Chmielewska, D.; Infeld, E.; Zupranski, P.

    1998-01-01

    In the presented ''Annual Report 1997'' the scientific, organizational end educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consist of the general information about management, scientific council, department of SINS, scientific staff, visiting scientists, list of research project (grants), PhD and DSc theses as well as the information about organized schools and exhibitions. The second one: ''Reports on Research'' describes the research activities of SINS. It is divided into 12 parts - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Radiation Physics, Department of Atomic Nucleus Theory, Department of Radiation Detectors, Department of Accelerator Physics and Technology, Department of Training an Consulting and Establishment for Nuclear Equipment). Each of these parts are foreworded by short overview given by the head of appropriate department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski is also given

  10. Annual Report 2002

    International Nuclear Information System (INIS)

    Chmielewska, D.; Infeld, E.; Preibisz, Z.; Zupranski, P.

    2003-01-01

    In the presented ''Annual Report 2002'' the scientific, organizational end educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consist of the general information about management, scientific council, departments of SINS, scientific staff, visiting scientists, list of research project (grants) as well as information about PhD and DSc theses. The second one: ''Reports on Research'' describes the research activities of SINS. It is divided into 12 sections - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Detectors and Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Ray Physics, Department of Nuclear Theory, Department of Material Studies, Department of Accelerator Physics and Technology, Department of Training an Consulting and Establishment for Nuclear Equipment). Each of these sections are preceded by short overview given by the head of given department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski is also given

  11. Annual Report 1998

    International Nuclear Information System (INIS)

    Chmielewska, D.; Infeld, E.; Preibisz, Z.; Zupranski, P.

    1999-01-01

    In the presented ''Annual Report 1998'' the scientific, organizational and educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consists of the general information about management, scientific council, department of SINS, scientific staff, visiting scientists, list of research project (grants), PhD and DSc theses as well as the information about organized schools and exhibitions. The second one: ''Reports on Research'' describes the research activities of SINS. It is divided into 12 parts - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Radiation Physics, Department of Nuclear Theory, Department of Radiation Detectors, Department of Accelerator Physics and Technology, Department of Training an Consulting and Establishment for Nuclear Equipment). Each of these parts are preceded by a short overview given by the head of the given department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski is also given

  12. Annual Report 1999

    International Nuclear Information System (INIS)

    Chmielewska, D.; Infeld, E.; Preibisz, Z.; Zupranski, P.

    2000-01-01

    In the presented ''Annual Report 1999'' the scientific, organizational and educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consists of the general information about management, scientific council, departments of SINS, scientific staff, visiting scientists, list of research project (grants) as well as information about PhD and DSc theses. The second one: ''Reports on Research'' describes the research activities of SINS. It is divided into 12 sections - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Radiation Physics, Department of Nuclear Theory, Department of Radiation Detectors, Department of Accelerator Physics and Technology, Department of Training and Consulting and Establishment for Nuclear Equipment). Each of these sections is preceded by short overview given by the head of given department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski is also given

  13. Annual Report 2000

    Energy Technology Data Exchange (ETDEWEB)

    Chmielewska, D; Infeld, E; Preibisz, Z; Zupranski, P [eds.

    2001-07-01

    In the presented ''Annual Report 2000'' the scientific, organizational end educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consists of the general information about management, scientific council, department of SINS, scientific staff, visiting scientists, list of research projects (grants) as well as information about PhD and DSc theses. The second one: ''Reports on Research'' describes the research activities of SINS. It is divided into 12 sections - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Detectors and Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Ray Physics, Department of Nuclear Theory, Department of Material Studies, Department of Accelerator Physics and Technology, Department of Training an Consulting and Establishment for Nuclear Equipment). Each of these sections are preceded by short overview given by the head of given department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski is also given.

  14. Annual report 1997

    Energy Technology Data Exchange (ETDEWEB)

    Chmielewska, D.; Infeld, E.; Zupranski, P. [eds.

    1998-12-31

    In the presented ``Annual Report 1997`` the scientific, organizational end educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consist of the general information about management, scientific council, department of SINS, scientific staff, visiting scientists, list of research project (grants), PhD and DSc theses as well as the information about organized schools and exhibitions. The second one: ``Reports on Research`` describes the research activities of SINS. It is divided into 12 parts - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Radiation Physics, Department of Atomic Nucleus Theory, Department of Radiation Detectors, Department of Accelerator Physics and Technology, Department of Training an Consulting and Establishment for Nuclear Equipment). Each of these parts are foreworded by short overview given by the head of appropriate department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski is also given

  15. Annual Report 2001

    International Nuclear Information System (INIS)

    Chmielewska, D.; Infeld, E.; Preibisz, Z.; Zupranski, P.

    2002-01-01

    In the presented ''Annual Report 2001'' the scientific, organizational and educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consists of the general information about management, scientific council, departments of SINS, scientific staff, visiting scientists, list of research project (grants) as well as information about PhD and DSc theses. The second one: ''Reports on Research'' describes the research activities of SINS. It is divided into 12 sections - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Detectors and Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Ray Physics, Department of Nuclear Theory, Department of Material Studies, Department of Accelerator Physics and Technology, Department of Training an Consulting and Establishment for Nuclear Equipment). Each of these sections are preceded by short overview given by the head of given department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski is also given

  16. Annual Report 2003

    Energy Technology Data Exchange (ETDEWEB)

    Chmielewska, D; Infeld, E; Preibisz, Z; Zupranski, P [eds.

    2004-07-01

    In the presented ''Annual Report 2003'' the scientific, organizational end educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consists of the general information about management, scientific council, departments of SINS, scientific staff, visiting scientists, list of research project (grants) as well as information about PhD and DSc theses and the organized by SINS conferences and workshops. The second one: ''Reports on Research'' describes the research activities of SINS. It is divided into 12 sections - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Detectors and Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Ray Physics, Department of Nuclear Theory, Department of Material Studies, Department of Accelerator Physics and Technology, Department of Training and Consulting and Establishment for Nuclear Equipment). Each of these sections are preceded by short overview given by the head of given department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski is also given.

  17. Annual Report 2000

    International Nuclear Information System (INIS)

    Chmielewska, D.; Infeld, E.; Preibisz, Z.; Zupranski, P.

    2001-01-01

    In the presented ''Annual Report 2000'' the scientific, organizational end educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consists of the general information about management, scientific council, department of SINS, scientific staff, visiting scientists, list of research projects (grants) as well as information about PhD and DSc theses. The second one: ''Reports on Research'' describes the research activities of SINS. It is divided into 12 sections - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Detectors and Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Ray Physics, Department of Nuclear Theory, Department of Material Studies, Department of Accelerator Physics and Technology, Department of Training an Consulting and Establishment for Nuclear Equipment). Each of these sections are preceded by short overview given by the head of given department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski is also given

  18. Annual Report 2004

    Energy Technology Data Exchange (ETDEWEB)

    Chmielewska, D; Infeld, E; Zupranski, P [eds.

    2005-07-01

    In the presented ''Annual Report 2004' the scientific, organizational and educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consists of the general information about management, scientific council, departments of SINS, scientific staff, visiting scientists, list of research projects (grants) as well as information about PhD and DSc theses. The second one: ''Reports on Research'' describes the research activities of SINS. It is divided into 12 sections - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Detectors and Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Ray Physics, Department of Nuclear Theory, Department of Material Studies, Department of Accelerator Physics and Technology, Department of Training and Consulting and Establishment for Nuclear Equipment). Each of these sections are preceded by short overview given by the head of given department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski, is also given.

  19. Annual Report 2004

    International Nuclear Information System (INIS)

    Chmielewska, D.; Infeld, E.; Zupranski, P.

    2005-01-01

    In the presented ''Annual Report 2004' the scientific, organizational and educational activities of the Andrzej Soltan Institute for Nuclear Studies (SINS) are presented. The document is divided into two parts. First of them consists of the general information about management, scientific council, departments of SINS, scientific staff, visiting scientists, list of research projects (grants) as well as information about PhD and DSc theses. The second one: ''Reports on Research'' describes the research activities of SINS. It is divided into 12 sections - in which the works of SINS departments and establishments are presented (Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Detectors and Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Ray Physics, Department of Nuclear Theory, Department of Material Studies, Department of Accelerator Physics and Technology, Department of Training and Consulting and Establishment for Nuclear Equipment). Each of these sections are preceded by short overview given by the head of given department. The foreword, in which the whole activities of the SINS are summarized, given by head of the Institute professor Z. Sujkowski, is also given

  20. Tautomeric equilibrium of creatinine and creatininium cation in aqueous solutions explored by Raman spectroscopy and density functional theory calculations

    International Nuclear Information System (INIS)

    Gao, Jiao; Hu, Yongjun; Li, Shaoxin; Zhang, Yanjiao; Chen, Xue

    2013-01-01

    Highlights: ► The tautomeric equlibrium and behavior of creatinine in aqueous solutions have been firstly studied by means of Raman spectroscopy and theoretical calculations (DFT). ► As 7 water molecules are gradually aggregated around the creatinine, theoretical results show an excellent accordance with the experimental spectrum. ► Analysis of molecular electrostatic potential (MEP) for creatinine (two tautomers and one protonated form) could explain why typical experimental Raman spectra with different pH values have obvious discrepancies at the electrical level. -- Abstract: The Raman spectral studies of creatinine with pH dependence were performed to explore the effects of pH values on the Raman spectroscopy of creatinine. Firstly, we calculated vibrational spectra by DFT to derive the equilibrium geometries and protonated form of creatinine. Comparing simulated and observed Raman spectra of creatinine in aqueous solution at pH 2, it is found the theoretical predicted spectra agree well with those of the experiment while seven water molecules are aggregated around the creatinine. Additionally, the tautomeric equilibrium of creatinine in aqueous solutions was studied and two tautomers are found to coexist by comparing its experimental and calculated Raman spectra. A water dimer being used to solvate creatinine would make the thermodynamic energy favor convert from the imino tautomer to the amino tautomer. Besides, the molecular electrostatic potential (MEP) analysis of the creatinine further confirms their discrepancies of typical experimental Raman spectra at different pH values.

  1. Annual report 1981

    International Nuclear Information System (INIS)

    1982-01-01

    In this annual report the work done at the named Institute is described. This concerns particle and fields in the solar system, infrared astronomy, X-ray astronomy, γ-astronomy, and molecule spectroscopy. A list of publications is added. (HSI)

  2. The Reactivity and Structural Dynamics of Supported Metal Nanoclusters Using Electron Microscopy, in situ X-Ray Spectroscopy, Electronic Structure Theories, and Molecular Dynamics Simulations

    International Nuclear Information System (INIS)

    Yang, Judith C.; Nuzzo, Ralph G.; Johnson, Duane; Frenkel, Anatoly

    2008-01-01

    The distinguishing feature of our collaborative program of study is the focus it brings to emergent phenomena originating from the unique structural/electronic environments found in nanoscale materials. We exploit and develop frontier methods of atomic-scale materials characterization based on electron microscopy (Yang) and synchrotron X-ray absorption spectroscopy (Frenkel) that are in turn coupled innately with advanced first principles theory and methods of computational modeling (Johnson). In the past year we have made significant experimental advances that have led to important new understandings of the structural dynamics of what are unquestionably the most important classes of heterogeneous catalysts-the materials used to both produce and mitigate the consequences of the use of liquid hydrocarbon fuels.

  3. Reaction Coordinate Leading to H2 Production in [FeFe]-Hydrogenase Identified by Nuclear Resonance Vibrational Spectroscopy and Density Functional Theory.

    Science.gov (United States)

    Pelmenschikov, Vladimir; Birrell, James A; Pham, Cindy C; Mishra, Nakul; Wang, Hongxin; Sommer, Constanze; Reijerse, Edward; Richers, Casseday P; Tamasaku, Kenji; Yoda, Yoshitaka; Rauchfuss, Thomas B; Lubitz, Wolfgang; Cramer, Stephen P

    2017-11-22

    [FeFe]-hydrogenases are metalloenzymes that reversibly reduce protons to molecular hydrogen at exceptionally high rates. We have characterized the catalytically competent hydride state (H hyd ) in the [FeFe]-hydrogenases from both Chlamydomonas reinhardtii and Desulfovibrio desulfuricans using 57 Fe nuclear resonance vibrational spectroscopy (NRVS) and density functional theory (DFT). H/D exchange identified two Fe-H bending modes originating from the binuclear iron cofactor. DFT calculations show that these spectral features result from an iron-bound terminal hydride, and the Fe-H vibrational frequencies being highly dependent on interactions between the amine base of the catalytic cofactor with both hydride and the conserved cysteine terminating the proton transfer chain to the active site. The results indicate that H hyd is the catalytic state one step prior to H 2 formation. The observed vibrational spectrum, therefore, provides mechanistic insight into the reaction coordinate for H 2 bond formation by [FeFe]-hydrogenases.

  4. Silver-capped silicon nanopillar platforms for adsorption studies of folic acid using surface enhanced Raman spectroscopy and density functional theory

    DEFF Research Database (Denmark)

    Castillo, Jaime; Rindzevicius, Tomas; Wu, Kaiyu

    2015-01-01

    The study of the interactions of folic acid (FA) with surface enhanced Raman scattering substrates is relevant for understanding its adsorption mechanismand for fabricating analytical devices for detection ofmalignant cells over-expressing folate receptors. This paper presents a study of the adso......The study of the interactions of folic acid (FA) with surface enhanced Raman scattering substrates is relevant for understanding its adsorption mechanismand for fabricating analytical devices for detection ofmalignant cells over-expressing folate receptors. This paper presents a study...... of the adsorption of FA on silver-capped silicon nanopillar substrates employing surface enhanced Raman scattering spectroscopy and density functional theory calculations. The experimentally observed vibrations from free FA and FA bound to the Ag surface display different vibrational spectra indicating chemical...

  5. Theory of sum-frequency generation spectroscopy of adsorbed molecules using the density matrix method-broadband vibrational sum-frequency generation and applications

    International Nuclear Information System (INIS)

    Bonn, M; Ueba, H; Wolf, M

    2005-01-01

    A generalized theory of frequency- and time-resolved vibrational sum-frequency generation (SFG) spectroscopy of adsorbates at surfaces is presented using the density matrix formalism. Our theoretical treatment is specifically aimed at addressing issues that accompany the relatively novel SFG approach using broadband infrared pulses. The ultrashort duration of these pulses makes them ideally suited for time-resolved investigations, for which we present a complete theoretical treatment. A second key characteristic of these pulses is their large bandwidth and high intensity, which allow for highly non-linear effects, including vibrational ladder climbing of surface vibrations. We derive general expressions relating the density matrix to SFG spectra, and apply these expressions to specific experimental results by solving the coupled optical Bloch equations of the density matrix elements. Thus, we can theoretically reproduce recent experimentally demonstrated hot band SFG spectra using femtosecond broadband infrared excitation of carbon monoxide (CO) on a Ru(001) surface

  6. Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from Density Functional Theory Combined with High-Energy X-ray Scattering and EXAFS Spectroscopy.

    Science.gov (United States)

    Yang, Ke R; Matula, Adam J; Kwon, Gihan; Hong, Jiyun; Sheehan, Stafford W; Thomsen, Julianne M; Brudvig, Gary W; Crabtree, Robert H; Tiede, David M; Chen, Lin X; Batista, Victor S

    2016-05-04

    The solution structures of highly active Ir water-oxidation catalysts are elucidated by combining density functional theory, high-energy X-ray scattering (HEXS), and extended X-ray absorption fine structure (EXAFS) spectroscopy. We find that the catalysts are Ir dimers with mono-μ-O cores and terminal anionic ligands, generated in situ through partial oxidation of a common catalyst precursor. The proposed structures are supported by (1)H and (17)O NMR, EPR, resonance Raman and UV-vis spectra, electrophoresis, etc. Our findings are particularly valuable to understand the mechanism of water oxidation by highly reactive Ir catalysts. Importantly, our DFT-EXAFS-HEXS methodology provides a new in situ technique for characterization of active species in catalytic systems.

  7. Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory.

    Science.gov (United States)

    Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan

    2015-12-08

    Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a powerful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with conventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We consider seven low- and high-spin model complexes involving chromium, manganese, and iron transition metal centers. Our results are in good agreement with experiment.

  8. Analysis of structure and vibrational dynamics of the BeTe(001) surface using X-ray diffraction, Raman spectroscopy, and density functional theory

    DEFF Research Database (Denmark)

    Kumpf, C.; Müller, A.; Weigand, W.

    2003-01-01

    The atomic structure and lattice dynamics of epitaxial BeTe(001) thin films are derived from surface x-ray diffraction and Raman spectroscopy. On the Te-rich BeTe(001) surface [1 (1) over bar0]-oriented Te dimers are identified. They cause a (2 X 1) superstructure and induce a pronounced buckling...... in the underlying Te layer. The Be-rich surface exhibits a (4 X 1) periodicity with alternating Te dimers and Te-Be-Te trimers. A vibration eigenfrequency of 165 cm(-1) is observed for the Te-rich surface, while eigenmodes at 157 and 188 cm(-1) are found for the Be-rich surface. The experimentally derived atomic...... geometry and the vibration modes are in very good agreement with the results of density functional theory calculations....

  9. Simulating Ru L3-edge X-ray absorption spectroscopy with time-dependent density functional theory: model complexes and electron localization in mixed-valence metal dimers.

    Science.gov (United States)

    Van Kuiken, Benjamin E; Valiev, Marat; Daifuku, Stephanie L; Bannan, Caitlin; Strader, Matthew L; Cho, Hana; Huse, Nils; Schoenlein, Robert W; Govind, Niranjan; Khalil, Munira

    2013-05-30

    Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of Ru(II) and Ru(III) complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6](4-) and Ru(II) polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5M(II)-CN-Ru(III)(NH3)5](-) (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

  10. Description of pnicogen bonding with the help of vibrational spectroscopy-The missing link between theory and experiment

    Science.gov (United States)

    Setiawan, D.; Kraka, E.; Cremer, D.

    2014-10-01

    The nature of the E⋯E‧ pnicogen bond (E = N, P, As) in dimers such as H2FP⋯PH2F (1) and H3N⋯PHNO2 (2) can be described using vibrational spectroscopy in form of the calculated infrared and depolarized Raman scattering spectra. Utilizing the six calculated intermonomer frequencies, the corresponding local mode E⋯E‧ stretching frequency and force constant are obtained, where the latter provides a unique measure of the E⋯E‧ bond strength. Pnicogen bonding in 1 is relative strong (bond strength order n = 0.151) and covalent whereas pnicogen bonding in 2 is electrostatic (n = 0.047) because of a different bonding mechanism.

  11. Hydrogel-Embedded Model Photocatalytic System Investigated by Raman and IR Spectroscopy Assisted by Density Functional Theory Calculations and Two-Dimensional Correlation Analysis.

    Science.gov (United States)

    Geitner, Robert; Götz, Stefan; Stach, Robert; Siegmann, Michael; Krebs, Patrick; Zechel, Stefan; Schreyer, Kristin; Winter, Andreas; Hager, Martin D; Schubert, Ulrich S; Gräfe, Stefanie; Dietzek, Benjamin; Mizaikoff, Boris; Schmitt, Michael; Popp, Jürgen

    2018-03-15

    The presented study reports the synthesis and the vibrational spectroscopic characterization of different matrix-embedded model photocatalysts. The goal of the study is to investigate the interaction of a polymer matrix with photosensitizing dyes and metal complexes for potential future photocatalytic applications. The synthesis focuses on a new rhodamine B derivate and a Pt(II) terpyridine complex, which both contain a polymerizable methacrylate moiety and an acid labile acylhydrazone group. The methacrylate moieties are afterward utilized to synthesize functional model hydrogels mainly consisting of poly(ethylene glycol) methacrylate units. The pH-dependent and temperature-dependent behavior of the hydrogels is investigated by means of Raman and IR spectroscopy assisted by density functional theory calculations and two-dimensional correlation spectroscopy. The spectroscopic results reveal that the Pt(II) terpyridine complex can be released from the polymer matrix by cleaving the C═N bond in an acid environment. The same behavior could not be observed in the case of the rhodamine B dye although it features a comparable C═N bond. The temperature-dependent study shows that the water evaporation has a significant influence neither on the molecular structure of the hydrogel nor on the model photocatalytic moieties.

  12. Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Carr, J. K.; Roy, S.; Skinner, J. L. [Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, Wisconsin 53706 (United States); Zabuga, A. V.; Rizzo, T. R. [Laboratoire de Chimie Physique Moleculaire, Ecole Polytechnique Fédérale de Lausanne, EPFL SB ISIC LCPM, Station 6, CH-1015 Lausanne (Switzerland)

    2014-06-14

    The spectroscopy of amide I vibrations has become a powerful tool for exploring protein structure and dynamics. To help with spectral interpretation, it is often useful to perform molecular dynamics (MD) simulations. To connect spectroscopic experiments to simulations in an efficient manner, several researchers have proposed “maps,” which relate observables in classical MD simulations to quantum spectroscopic variables. It can be difficult to discern whether errors in the theoretical results (compared to experiment) arise from inaccuracies in the MD trajectories or in the maps themselves. In this work, we evaluate spectroscopic maps independently from MD simulations by comparing experimental and theoretical spectra for a single conformation of the α-helical model peptide Ac-Phe-(Ala){sub 5}-Lys-H{sup +} in the gas phase. Conformation-specific experimental spectra are obtained for the unlabeled peptide and for several singly and doubly {sup 13}C-labeled variants using infrared-ultraviolet double-resonance spectroscopy, and these spectra are found to be well-modeled by density functional theory (DFT) calculations at the B3LYP/6-31G** level. We then compare DFT results for the deuterated and {sup 13}C{sup 18}O-labeled peptide with those from spectroscopic maps developed and used previously by the Skinner group. We find that the maps are typically accurate to within a few cm{sup −1} for both frequencies and couplings, having larger errors only for the frequencies of terminal amides.

  13. Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculations

    International Nuclear Information System (INIS)

    Carr, J. K.; Roy, S.; Skinner, J. L.; Zabuga, A. V.; Rizzo, T. R.

    2014-01-01

    The spectroscopy of amide I vibrations has become a powerful tool for exploring protein structure and dynamics. To help with spectral interpretation, it is often useful to perform molecular dynamics (MD) simulations. To connect spectroscopic experiments to simulations in an efficient manner, several researchers have proposed “maps,” which relate observables in classical MD simulations to quantum spectroscopic variables. It can be difficult to discern whether errors in the theoretical results (compared to experiment) arise from inaccuracies in the MD trajectories or in the maps themselves. In this work, we evaluate spectroscopic maps independently from MD simulations by comparing experimental and theoretical spectra for a single conformation of the α-helical model peptide Ac-Phe-(Ala) 5 -Lys-H + in the gas phase. Conformation-specific experimental spectra are obtained for the unlabeled peptide and for several singly and doubly 13 C-labeled variants using infrared-ultraviolet double-resonance spectroscopy, and these spectra are found to be well-modeled by density functional theory (DFT) calculations at the B3LYP/6-31G** level. We then compare DFT results for the deuterated and 13 C 18 O-labeled peptide with those from spectroscopic maps developed and used previously by the Skinner group. We find that the maps are typically accurate to within a few cm −1 for both frequencies and couplings, having larger errors only for the frequencies of terminal amides

  14. Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculations

    Science.gov (United States)

    Carr, J. K.; Zabuga, A. V.; Roy, S.; Rizzo, T. R.; Skinner, J. L.

    2014-01-01

    The spectroscopy of amide I vibrations has become a powerful tool for exploring protein structure and dynamics. To help with spectral interpretation, it is often useful to perform molecular dynamics (MD) simulations. To connect spectroscopic experiments to simulations in an efficient manner, several researchers have proposed “maps,” which relate observables in classical MD simulations to quantum spectroscopic variables. It can be difficult to discern whether errors in the theoretical results (compared to experiment) arise from inaccuracies in the MD trajectories or in the maps themselves. In this work, we evaluate spectroscopic maps independently from MD simulations by comparing experimental and theoretical spectra for a single conformation of the α-helical model peptide Ac-Phe-(Ala)5-Lys-H+ in the gas phase. Conformation-specific experimental spectra are obtained for the unlabeled peptide and for several singly and doubly 13C-labeled variants using infrared-ultraviolet double-resonance spectroscopy, and these spectra are found to be well-modeled by density functional theory (DFT) calculations at the B3LYP/6-31G** level. We then compare DFT results for the deuterated and 13C18O-labeled peptide with those from spectroscopic maps developed and used previously by the Skinner group. We find that the maps are typically accurate to within a few cm−1 for both frequencies and couplings, having larger errors only for the frequencies of terminal amides. PMID:24929378

  15. Annual report 1985 Chemistry Department

    International Nuclear Information System (INIS)

    1987-01-01

    This annual report describes the activities carried out in 1985 by the Chemistry Department in the following fields: Chemistry, Inorganic Chemistry, Physicochemistry (Interphases, Surfaces), General Chemical Analysis, Active Materials Analysis, X Ray Fluorescence Analysis, Mass Spectroscopy (Isotopic Analysis, Instrumentation) and Optical Spectroscopy. A list of publications is enclosed. (M.E.L.) [es

  16. Nonlinear Hamiltonian mechanics applied to molecular dynamics theory and computational methods for understanding molecular spectroscopy and chemical reactions

    CERN Document Server

    Farantos, Stavros C

    2014-01-01

    This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.

  17. Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory.

    Science.gov (United States)

    Kasper, Joseph M; Lestrange, Patrick J; Stetina, Torin F; Li, Xiaosong

    2018-04-10

    X-ray absorption spectroscopy is a powerful technique to probe local electronic and nuclear structure. There has been extensive theoretical work modeling K-edge spectra from first principles. However, modeling L-edge spectra directly with density functional theory poses a unique challenge requiring further study. Spin-orbit coupling must be included in the model, and a noncollinear density functional theory is required. Using the real-time exact two-component method, we are able to variationally include one-electron spin-orbit coupling terms when calculating the absorption spectrum. The abilities of different basis sets and density functionals to model spectra for both closed- and open-shell systems are investigated using SiCl 4 and three transition metal complexes, TiCl 4 , CrO 2 Cl 2 , and [FeCl 6 ] 3- . Although we are working in the real-time framework, individual molecular orbital transitions can still be recovered by projecting the density onto the ground state molecular orbital space and separating contributions to the time evolving dipole moment.

  18. Combined angle-resolved X-ray photoelectron spectroscopy, density functional theory and kinetic study of nitridation of gallium arsenide

    Science.gov (United States)

    Mehdi, H.; Monier, G.; Hoggan, P. E.; Bideux, L.; Robert-Goumet, C.; Dubrovskii, V. G.

    2018-01-01

    The high density of interface and surface states that cause the strong Fermi pinning observed on GaAs surfaces can be reduced by depositing GaN ultra-thin films on GaAs. To further improve this passivation, it is necessary to investigate the nitridation phenomena by identifying the distinct steps occurring during the process and to understand and quantify the growth kinetics of GaAs nitridation under different conditions. Nitridation of the cleaned GaAs substrate was performed using N2 plasma source. Two approaches have been combined. Firstly, an AR-XPS (Angle Resolved X-ray Photoelectron Spectroscopy) study is carried out to determine the chemical environments of the Ga, As and N atoms and the composition depth profile of the GaN thin film which allow us to summarize the nitridation process in three steps. Moreover, the temperature and time treatment have been investigated and show a significant impact on the formation of the GaN layer. The second approach is a refined growth kinetic model which better describes the GaN growth as a function of the nitridation time. This model clarifies the exchange mechanism of arsenic with nitrogen atoms at the GaN/GaAs interface and the phenomenon of quasi-saturation of the process observed experimentally.

  19. Retrieving the optical parameters of biological tissues using diffuse reflectance spectroscopy and Fourier series expansions. I. theory and application.

    Science.gov (United States)

    Muñoz Morales, Aarón A; Vázquez Y Montiel, Sergio

    2012-10-01

    The determination of optical parameters of biological tissues is essential for the application of optical techniques in the diagnosis and treatment of diseases. Diffuse Reflection Spectroscopy is a widely used technique to analyze the optical characteristics of biological tissues. In this paper we show that by using diffuse reflectance spectra and a new mathematical model we can retrieve the optical parameters by applying an adjustment of the data with nonlinear least squares. In our model we represent the spectra using a Fourier series expansion finding mathematical relations between the polynomial coefficients and the optical parameters. In this first paper we use spectra generated by the Monte Carlo Multilayered Technique to simulate the propagation of photons in turbid media. Using these spectra we determine the behavior of Fourier series coefficients when varying the optical parameters of the medium under study. With this procedure we find mathematical relations between Fourier series coefficients and optical parameters. Finally, the results show that our method can retrieve the optical parameters of biological tissues with accuracy that is adequate for medical applications.

  20. Toward yrast spectroscopy in soft vibrational nuclei. A microscopic theory of the large amplitude collective motion of soft nuclei

    International Nuclear Information System (INIS)

    Marumori, Toshio; Kuriyama, Atsushi; Sakata, Fumihiko

    1980-01-01

    In a formally parallel way with that exciting progress has been recently achieved in understanding the yrast spectra of the rotational nuclei in terms of the quasi-particle motion in the rotating frame, an attempt to understand the yrast spectra of the vibrational nuclei in terms of the quasi-particle motion is proposed. The essential idea is to introduce the quasi-particle motion in a generalized vibrating frame, which can be regarded as a rotating frame in the gauge space of 'physical' phonons where the number of the physical phonons plays the role of the angular momentum. On the basis of a simple fundamental principle called as the 'invariance principle of the Schroedinger equation', which leads us to the 'maximal decoupling' between the physical phonon and the intrinsic modes, it is shown that the vibrational frame as well as the physical-phonon-number operator represented by the quasi-particles can be self-consistently determined. A new scope toward the yrast spectroscopy of the vibrational nuclei in terms of the quasi-particle motion is discussed

  1. Foundations of laser spectroscopy

    CERN Document Server

    Stenholm, Stig

    2005-01-01

    A simple presentation of the theoretical foundations of steady-state laser spectroscopy, this text helps students to apply theory to calculations with a systematic series of examples and exercises. 1984 edition.

  2. Product state resolved excitation spectroscopy of He-, Ne-, and Ar-Br2 linear isomers: experiment and theory.

    Science.gov (United States)

    Pio, Jordan M; van der Veer, Wytze E; Bieler, Craig R; Janda, Kenneth C

    2008-04-07

    Valence excitation spectra for the linear isomers of He-, Ne-, and Ar-Br2 are reported and compared to a two-dimensional simulation using the currently available potential energy surfaces. Excitation spectra from the ground electronic state to the region of the inner turning point of the Rg-Br2 (B,nu') stretching coordinate are recorded while probing the asymptotic Br2 (B,nu') state. Each spectrum is a broad continuum extending over hundreds of wavenumbers, becoming broader and more blueshifted as the rare gas atom is changed from He to Ne to Ar. In the case of Ne-Br2, the threshold for producing the asymptotic product state reveals the X-state linear isomer bond energy to be 71+/-3 cm(-1). The qualitative agreement between experiment and theory shows that the spectra can be correctly regarded as revealing the one-atom solvent shifts and also provides new insight into the one-atom cage effect on the halogen vibrational relaxation. The measured spectra provide data to test future ab initio potential energy surfaces in the interaction of rare gas atoms with the halogen valence excited state.

  3. Polarization Dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part I. 3d Transition Metals

    Science.gov (United States)

    Ueda, Shigenori; Hamada, Ikutaro

    2017-12-01

    The X-ray polarization dependent valence band HAXPES spectra of 3d transition metals (TMs) of Ti-Zn were measured to investigate the orbital resolved electronic structures by utilizing that the fact the photoionization cross-section of the atomic orbitals strongly depends on the experimental geometry. We have calculated the HAXPES spectra, which correspond to the cross-section weighted densities of states (CSW-DOSs), where the DOSs were obtained by the density functional theory calculations, and we have determined the relative photoionization cross-sections of the 4s and 4p orbitals to the 3d orbital in the 3d TMs. The experimentally obtained bulk-sensitive 3d and 4s DOSs were good agreement with the calculated DOSs in Ti, V, Cr, and Cu. In contrast, the deviations between the experimental and calculated 3d DOSs for Mn, Fe, Co, Ni were found, suggesting that the electron correlation plays an important role in the electronic structures for these materials.

  4. New Insight into the Local Structure of Hydrous Ferric Arsenate Using Full-Potential Multiple Scattering Analysis, Density Functional Theory Calculations, and Vibrational Spectroscopy.

    Science.gov (United States)

    Wang, Shaofeng; Ma, Xu; Zhang, Guoqing; Jia, Yongfeng; Hatada, Keisuke

    2016-11-15

    Hydrous ferric arsenate (HFA) is an important arsenic-bearing precipitate in the mining-impacted environment and hydrometallurgical tailings. However, there is no agreement on its local atomic structure. The local structure of HFA was reprobed by employing a full-potential multiple scattering (FPMS) analysis, density functional theory (DFT) calculations, and vibrational spectroscopy. The FPMS simulations indicated that the coordination number of the As-Fe, Fe-As, or both in HFA was approximately two. The DFT calculations constructed a structure of HFA with the formula of Fe(HAsO 4 ) x (H 2 AsO 4 ) 1-x (OH) y ·zH 2 O. The presence of protonated arsenate in HFA was also evidenced by vibrational spectroscopy. The As and Fe K-edge X-ray absorption near-edge structure spectra of HFA were accurately reproduced by FPMS simulations using the chain structure, which was also a reasonable model for extended X-Ray absorption fine structure fitting. The FPMS refinements indicated that the interatomic Fe-Fe distance was approximately 5.2 Å, consistent with that obtained by Mikutta et al. (Environ. Sci. Technol. 2013, 47 (7), 3122-3131) using wavelet analysis. All of the results suggested that HFA was more likely to occur as a chain with AsO 4 tetrahedra and FeO 6 octahedra connecting alternately in an isolated bidentate-type fashion. This finding is of significance for understanding the fate of arsenic and the formation of ferric arsenate minerals in an acidic environment.

  5. Annual report 1974

    International Nuclear Information System (INIS)

    1974-01-01

    In this annual report, the Institut fuer Kernphysik of the university of Frankfurt/Main gives a survey on its scientific activities in the year 1974. Research activities in this period comprised the following fields: nuclear reactions and nuclear structure, heavy ion physics, atomic collision processes, neutron diffractometry and spectroscopy, solid state particle trace detectors, methods of nuclear analysis and mass spectroscopy, ion source development, electronics and data processing, and radiation protection. Furthermore, some application-oriented interdisciplinary research projects were started. (orig./AK) [de

  6. Spectroscopy, modeling and computation of metal chelate solubility in supercritical CO2. Annual progress report, September 15, 1996 - September 14, 1997

    International Nuclear Information System (INIS)

    Brennecke, J.F.; Chateauneuf, J.E.; Stadtherr, M.A.

    1997-01-01

    'This progress report contains (1) a statement of the objectives of the overall project, (2) a discussion of the results obtained during the first year of the three year grant period, (3) a summary, (4) a description of the future work that will be pursued during the next year, and (5) accounting information. This is followed by the literature cited and the pertinent tables and figures. The overall objectives of this project are to gain a fundamental understanding of the solubility and stability of metal chelates in supercritical CO 2 . Extraction with CO 2 is a excellent way to remove organic compounds from soils, sludges and aqueous solutions and recent research has demonstrated that together with chelating agents it is a viable way to remove metals, as well. The authors seek to gain fundamental knowledge that is vital to computing phase behavior, and modeling and designing processes using CO 2 to separate organics and metal compounds from DOE mixed wastes. The overall program is a comprehensive one to measure local solvation of metal chelates and to determine metal chelate stability in supercritical fluid mixtures using UV-vis and FTIR spectroscopy. The spectroscopic studies provide information on the solution microstructure, which they are using in concert with their own and published solubility data to evaluate and develop thermodynamic models of the solubility behavior. Finally, they are implementing a more reliable computational technique, based on interval mathematics, to compute the phase equilibria using the thermodynamic models. This fundamental information about metal chelate stability and solubility in supercritical CO 2 is important in the design of processes using CO 2 to extract components from mixed wastes and in determining the optimum operating conditions.'

  7. A functional near-infrared spectroscopy study of lexical decision task supports the dual route model and the phonological deficit theory of dyslexia.

    Science.gov (United States)

    Sela, Itamar; Izzetoglu, Meltem; Izzetoglu, Kurtulus; Onaral, Banu

    2014-01-01

    The dual route model (DRM) of reading suggests two routes of reading development: the phonological and the orthographic routes. It was proposed that although the two routes are active in the process of reading; the first is more involved at the initial stages of reading acquisition, whereas the latter needs more reading training to mature. A number of studies have shown that deficient phonological processing is a core deficit in developmental dyslexia. According to the DRM, when the Lexical Decision Task (LDT) is performed, the orthographic route should also be involved when decoding words, whereas it is clear that when decoding pseudowords the phonological route should be activated. Previous functional near-infrared spectroscopy (fNIR) studies have suggested that the upper left frontal lobe is involved in decision making in the LDT. The current study used fNIR to compare left frontal lobe activity during LDT performance among three reading-level groups: 12-year-old children, young adult dyslexic readers, and young adult typical readers. Compared to typical readers, the children demonstrated lower activity under the word condition only, whereas the dyslexic readers showed lower activity under the pseudoword condition only. The results provide evidence for upper left frontal lobe involvement in LDT and support the DRM and the phonological deficit theory of dyslexia.

  8. Electronic states of thiophene/phenylene co-oligomers: Extreme-ultra violet excited photoelectron spectroscopy observations and density functional theory calculations

    International Nuclear Information System (INIS)

    Kawaguchi, Yoshizo; Sasaki, Fumio; Mochizuki, Hiroyuki; Ishitsuka, Tomoaki; Tomie, Toshihisa; Ootsuka, Teruhisa; Watanabe, Shuji; Shimoi, Yukihiro; Yamao, Takeshi; Hotta, Shu

    2013-01-01

    We have investigated electronic states in the valence electron bands for the thin films of three thiophene/phenylene co-oligomer (TPCO) compounds, 2,5-bis(4-biphenylyl)thiophene (BP1T), 1,4-bis(5-phenylthiophen-2-yl)benzene (AC5), and 1,4-bis{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}benzene (AC5-CF 3 ), by using extreme-UV excited photoelectron spectroscopy (EUPS). By comparing both EUPS spectra and secondary electron spectra between AC5 and AC5-CF 3 , we confirm that CF 3 substitution to AC5 deepens valence states by 2 eV, and increases the ionization energy by 3 eV. From the cut-off positions of secondary electron spectra, the work functions of AC5, AC5-CF 3 , and BP1T are evaluated to be 3.8 eV, 4.8 eV, and 4.0 eV, respectively. We calculate molecular orbital (MO) energy levels by the density functional theory and compare results of calculations with those of experiments. Densities of states obtained by broadening MO levels well explain the overall features of experimental EUPS spectra of three TPCOs.

  9. Free electrons and ionic liquids: study of excited states by means of electron-energy loss spectroscopy and the density functional theory multireference configuration interaction method.

    Science.gov (United States)

    Regeta, Khrystyna; Bannwarth, Christoph; Grimme, Stefan; Allan, Michael

    2015-06-28

    The technique of low energy (0-30 eV) electron impact spectroscopy, originally developed for gas phase molecules, is applied to room temperature ionic liquids (IL). Electron energy loss (EEL) spectra recorded near threshold, by collecting 0-2 eV electrons, are largely continuous, assigned to excitation of a quasi-continuum of high overtones and combination vibrations of low-frequency modes. EEL spectra recorded by collecting 10 eV electrons show predominantly discrete vibrational and electronic bands. The vibrational energy-loss spectra correspond well to IR spectra except for a broadening (∼0.04 eV) caused by the liquid surroundings, and enhanced overtone activity indicating a contribution from resonant excitation mechanism. The spectra of four representative ILs were recorded in the energy range of electronic excitations and compared to density functional theory multireference configuration interaction (DFT/MRCI) calculations, with good agreement. The spectra up to about 8 eV are dominated by π-π* transitions of the aromatic cations. The lowest bands were identified as triplet states. The spectral region 2-8 eV was empty in the case of a cation without π orbitals. The EEL spectrum of a saturated solution of methylene green in an IL band showed the methylene green EEL band at 2 eV, indicating that ILs may be used as a host to study nonvolatile compounds by this technique in the future.

  10. Photoelectron spectroscopy

    International Nuclear Information System (INIS)

    Bosch, A.

    1982-01-01

    In this work examples of the various aspects of photoelectron spectroscopy are given. The investigation was started with the development of an angle-resolved spectrometer so that the first chapters deal with angle-resolved ultra-violet photoelectron spectroscopy. To indicate the possibilities and pitfalls of the technique, in chapter II the theory is briefly reviewed. In chapter III the instrument is described. The system is based on the cylindrical mirror deflection analyzer, which is modified and improved for angle-resolved photoelectron spectroscopy. In combination with a position sensitive detector, a spectrometer is developed with which simultaneously several angle-resolved spectra can be recorded. In chapter IV, the results are reported of angle-integrated UPS experiments on dilute alloys. Using the improved energy resolution of the instrument the author was able to study the impurity states more accurately and shows that the photoemission technique has become an important tool in the study of impurities and the interactions involved. XPS and Auger results obtained from dilute alloys are presented in chapter V. It is shown that these systems are especially suited for the study of correlation effects and can provide interesting problems related to the satellite structure and the interaction of the impurity with the host. In chapter VI, the valence bands of ternary alloys are studied with UPS and compared to recent band structure calculation. The core level shifts are analyzed in a simple, thermodynamic scheme. (Auth.)

  11. IKF - annual report 1982

    International Nuclear Information System (INIS)

    Schmidt-Boecking, H.; Steuer, E.

    This annual report contains extended abstracts about the work performed in the named institute during 1982 together with a list of publications. The work concerns nuclear structure and nuclear reactions, high-energetic heavy ion physics, heavy ion-atom collisions, nuclear solidstate physics, solid-state particle detectors, the application of nuclear methods and mass spectroscopy, ion source development, instrumental development and data processing, interdisciplinary cooperation, as well as the Van de Graaf accelerator facilities. (HSI) [de

  12. Max-Planck-Institute for Nuclear Physics. Annual report 1987

    International Nuclear Information System (INIS)

    Klapdor, H.V.; Jessberger, E.K.

    1987-01-01

    This annual report contains short communications and extended abstracts about the work performed at the named institute together with a list of publications and talks. The work concerns technical developments on accelerators and ion sources, developments of detectors and experimental setups, electronics, data processing, target developments, giant resonances, nuclear spectroscopy, nuclear reaction mechanisms, atomic physics, medium- and high-energy physics, statistical models of nuclei and nuclear reactions, nuclear reactions at high energies, many-particle theory, quantum chromodynamics, meteorites, comets, interstellar dust, planetary atmospheres, cosmic radiation, molecular collisions in the earth atmosphere, nuclear geology and geochemistry, as well as archaeology. See hints under the relevant topics. (HSI)

  13. Annual report 1982. Annex

    International Nuclear Information System (INIS)

    This is the scientific annual report 1982 of the ILL on R and D activities of the different colleges: fundamental and nuclear physics, inelastic scattering in simple solids, crystallographic and magnetic structures, fluids and amorphous substances, imperfections, biology, chemistry, theory. Abstracts of the publications published during the year are presented

  14. Electron spectroscopy

    International Nuclear Information System (INIS)

    Hegde, M.S.

    1979-01-01

    An introduction to the various techniques in electron spectroscopy is presented. These techniques include: (1) UV Photoelectron spectroscopy, (2) X-ray Photoelectron spectroscopy, (3) Auger electron spectroscopy, (4) Electron energy loss spectroscopy, (5) Penning ionization spectroscopy and (6) Ion neutralization spectroscopy. The radiations used in each technique, the basis of the technique and the special information obtained in structure determination in atoms and molecules by each technique are summarised. (A.K.)

  15. Joint annual report 1982

    International Nuclear Information System (INIS)

    Hennig, K.

    1983-06-01

    Results of research work carried out at the ZfK Rossendorf and other GDR institutions working in the field of nuclear physics are presented in individual summaries covering the following topics: nuclear reactions, spectroscopy and theory, applied methods of nuclear physics, accelerators, nuclear electronics

  16. Joint annual report 1980

    International Nuclear Information System (INIS)

    Hohmuth, K.

    1981-05-01

    Results of research work carried out at the ZfK Rossendorf in 1980 are presented in individual summaries covering the following topics: nuclear reactions, nuclear spectroscopy, nuclear theory, applied methods of nuclear physics, accelerators, nuclear electronics and methods, and computer codes. A list of publications is included

  17. Joint annual report 1981

    International Nuclear Information System (INIS)

    Hohmuth, K.

    1982-10-01

    Results of research work carried out at the ZfK Rossendorf and other scientific institutions of the GDR in 1981 are presented in individual summaries covering the following topics: nuclear reactions, nuclear spectroscopy, nuclear theory, applied methods of nuclear physics, accelerators, nuclear electronics, computer programs. A list of publications is included

  18. Joint annual report 1979

    International Nuclear Information System (INIS)

    Hohmuth, K.

    1980-05-01

    Results of research work carried out at the ZfK Rossendorf in 1979 are presented in individual summaries covering the following topics: nuclear reactions, nuclear spectroscopy, nuclear theory, applied methods of nuclear physics, accelerators, nuclear electronics and methods, and computer codes. A list of publications is included

  19. Photoelectron spectroscopy and density functional theory studies of (FeS)mH- (m = 2-4) cluster anions: effects of the single hydrogen.

    Science.gov (United States)

    Yin, Shi; Bernstein, Elliot R

    2017-12-20

    Single hydrogen containing iron hydrosulfide cluster anions (FeS) m H - (m = 2-4) are studied by photoelectron spectroscopy (PES) at 3.492 eV (355 nm) and 4.661 eV (266 nm) photon energies, and by Density Functional Theory (DFT) calculations. The structural properties, relative energies of different spin states and isomers, and the first calculated vertical detachment energies (VDEs) of different spin states for these (FeS) m H - (m = 2-4) cluster anions are investigated at various reasonable theory levels. Two types of structural isomers are found for these (FeS) m H - (m = 2-4) clusters: (1) the single hydrogen atom bonds to a sulfur site (SH-type); and (2) the single hydrogen atom bonds to an iron site (FeH-type). Experimental and theoretical results suggest such available different SH- and FeH-type structural isomers should be considered when evaluating the properties and behavior of these single hydrogen containing iron sulfide clusters in real chemical and biological systems. Compared to their related, respective pure iron sulfur (FeS) m - clusters, the first VDE trend of the diverse type (FeS) m H 0,1 - (m = 1-4) clusters can be understood through (1) the different electron distribution properties of their highest singly occupied molecular orbital employing natural bond orbital analysis (NBO/HSOMO), and (2) the partial charge distribution on the NBO/HSOMO localized sites of each cluster anion. Generally, the properties of the NBO/HSOMOs play the principal role with regard to the physical and chemical properties of all the anions. The change of cluster VDE from low to high is associated with the change in nature of their NBO/HSOMO from a dipole bound and valence electron mixed character, to a valence p orbital on S, to a valence d orbital on Fe, and to a valence p orbital on Fe or an Fe-Fe delocalized valence bonding orbital. For clusters having the same properties for NBO/HSOMOs, the partial charge distributions at the NBO/HSOMO localized sites additionally

  20. Carbon K-edge X-ray absorption spectroscopy and time-dependent density functional theory examination of metal-carbon bonding in metallocene dichlorides.

    Science.gov (United States)

    Minasian, Stefan G; Keith, Jason M; Batista, Enrique R; Boland, Kevin S; Kozimor, Stosh A; Martin, Richard L; Shuh, David K; Tyliszczak, Tolek; Vernon, Louis J

    2013-10-02

    Metal-carbon covalence in (C5H5)2MCl2 (M = Ti, Zr, Hf) has been evaluated using carbon K-edge X-ray absorption spectroscopy (XAS) as well as ground-state and time-dependent hybrid density functional theory (DFT and TDDFT). Differences in orbital mixing were determined experimentally using transmission XAS of thin crystalline material with a scanning transmission X-ray microscope (STXM). Moving down the periodic table (Ti to Hf) has a marked effect on the experimental transition intensities associated with the low-lying antibonding 1a1* and 1b2* orbitals. The peak intensities, which are directly related to the M-(C5H5) orbital mixing coefficients, increase from 0.08(1) and 0.26(3) for (C5H5)2TiCl2 to 0.31(3) and 0.75(8) for (C5H5)2ZrCl2, and finally to 0.54(5) and 0.83(8) for (C5H5)2HfCl2. The experimental trend toward increased peak intensity for transitions associated with 1a1* and 1b2* orbitals agrees with the calculated TDDFT oscillator strengths [0.10 and 0.21, (C5H5)2TiCl2; 0.21 and 0.73, (C5H5)2ZrCl2; 0.35 and 0.69, (C5H5)2HfCl2] and with the amount of C 2p character obtained from the Mulliken populations for the antibonding 1a1* and 1b2* orbitals [8.2 and 23.4%, (C5H5)2TiCl2; 15.3 and 39.7%, (C5H5)2ZrCl2; 20.1 and 50.9%, (C5H5)2HfCl2]. The excellent agreement between experiment, theory, and recent Cl K-edge XAS and DFT measurements shows that C 2p orbital mixing is enhanced for the diffuse Hf (5d) and Zr (4d) atomic orbitals in relation to the more localized Ti (3d) orbitals. These results provide insight into how changes in M-Cl orbital mixing within the metallocene wedge are correlated with periodic trends in covalent bonding between the metal and the cyclopentadienide ancillary ligands.

  1. Photoelectron Spectroscopy and Density Functional Theory Studies of Iron Sulfur (FeS)m- (m = 2-8) Cluster Anions: Coexisting Multiple Spin States.

    Science.gov (United States)

    Yin, Shi; Bernstein, Elliot R

    2017-10-05

    Iron sulfur cluster anions (FeS) m - (m = 2-8) are studied by photoelectron spectroscopy (PES) at 3.492 eV (355 nm) and 4.661 eV (266 nm) photon energies, and by density functional theory (DFT) calculations. The most probable structures and ground state spin multiplicities for (FeS) m - (m = 2-8) clusters are tentatively assigned through a comparison of their theoretical and experiment first vertical detachment energy (VDE) values. Many spin states lie within 0.5 eV of the ground spin state for the larger (FeS) m - (m ≥ 4) clusters. Theoretical VDEs of these low lying spin states are in good agreement with the experimental VDE values. Therefore, multiple spin states of each of these iron sulfur cluster anions probably coexist under the current experimental conditions. Such available multiple spin states must be considered when evaluating the properties and behavior of these iron sulfur clusters in real chemical and biological systems. The experimental first VDEs of (FeS) m - (m = 1-8) clusters are observed to change with the cluster size (number m). The first VDE trends noted can be related to the different properties of the highest singly occupied molecular orbitals (NBO, HSOMOs) of each cluster anion. The changing nature of the NBO/HSOMO of these (FeS) m - (m = 1-8) clusters from a p orbital on S, to a d orbital on Fe, and to an Fe-Fe bonding orbital is probably responsible for the observed increasing trend for their first VDEs with respect to m.

  2. Tetrahalide complexes of the [U(NR)2]2+ ion: synthesis, theory, and chlorine K-edge X-ray absorption spectroscopy.

    Science.gov (United States)

    Spencer, Liam P; Yang, Ping; Minasian, Stefan G; Jilek, Robert E; Batista, Enrique R; Boland, Kevin S; Boncella, James M; Conradson, Steven D; Clark, David L; Hayton, Trevor W; Kozimor, Stosh A; Martin, Richard L; MacInnes, Molly M; Olson, Angela C; Scott, Brian L; Shuh, David K; Wilkerson, Marianne P

    2013-02-13

    Synthetic routes to salts containing uranium bis-imido tetrahalide anions [U(NR)(2)X(4)](2-) (X = Cl(-), Br(-)) and non-coordinating NEt(4)(+) and PPh(4)(+) countercations are reported. In general, these compounds can be prepared from U(NR)(2)I(2)(THF)(x) (x = 2 and R = (t)Bu, Ph; x = 3 and R = Me) upon addition of excess halide. In addition to providing stable coordination complexes with Cl(-), the [U(NMe)(2)](2+) cation also reacts with Br(-) to form stable [NEt(4)](2)[U(NMe)(2)Br(4)] complexes. These materials were used as a platform to compare electronic structure and bonding in [U(NR)(2)](2+) with [UO(2)](2+). Specifically, Cl K-edge X-ray absorption spectroscopy (XAS) and both ground-state and time-dependent hybrid density functional theory (DFT and TDDFT) were used to probe U-Cl bonding interactions in [PPh(4)](2)[U(N(t)Bu)(2)Cl(4)] and [PPh(4)](2)[UO(2)Cl(4)]. The DFT and XAS results show the total amount of Cl 3p character mixed with the U 5f orbitals was roughly 7-10% per U-Cl bond for both compounds, which shows that moving from oxo to imido has little effect on orbital mixing between the U 5f and equatorial Cl 3p orbitals. The results are presented in the context of recent Cl K-edge XAS and DFT studies on other hexavalent uranium chloride systems with fewer oxo or imido ligands.

  3. Covalency in lanthanides. An X-ray absorption spectroscopy and density functional theory study of LnCl6(x-) (x = 3, 2).

    Science.gov (United States)

    Löble, Matthias W; Keith, Jason M; Altman, Alison B; Stieber, S Chantal E; Batista, Enrique R; Boland, Kevin S; Conradson, Steven D; Clark, David L; Lezama Pacheco, Juan; Kozimor, Stosh A; Martin, Richard L; Minasian, Stefan G; Olson, Angela C; Scott, Brian L; Shuh, David K; Tyliszczak, Tolek; Wilkerson, Marianne P; Zehnder, Ralph A

    2015-02-25

    Covalency in Ln-Cl bonds of Oh-LnCl6(x-) (x = 3 for Ln = Ce(III), Nd(III), Sm(III), Eu(III), Gd(III); x = 2 for Ln = Ce(IV)) anions has been investigated, primarily using Cl K-edge X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TDDFT); however, Ce L3,2-edge and M5,4-edge XAS were also used to characterize CeCl6(x-) (x = 2, 3). The M5,4-edge XAS spectra were modeled using configuration interaction calculations. The results were evaluated as a function of (1) the lanthanide (Ln) metal identity, which was varied across the series from Ce to Gd, and (2) the Ln oxidation state (when practical, i.e., formally Ce(III) and Ce(IV)). Pronounced mixing between the Cl 3p- and Ln 5d-orbitals (t2g* and eg*) was observed. Experimental results indicated that Ln 5d-orbital mixing decreased when moving across the lanthanide series. In contrast, oxidizing Ce(III) to Ce(IV) had little effect on Cl 3p and Ce 5d-orbital mixing. For LnCl6(3-) (formally Ln(III)), the 4f-orbitals participated only marginally in covalent bonding, which was consistent with historical descriptions. Surprisingly, there was a marked increase in Cl 3p- and Ce(IV) 4f-orbital mixing (t1u* + t2u*) in CeCl6(2-). This unexpected 4f- and 5d-orbital participation in covalent bonding is presented in the context of recent studies on both tetravalent transition metal and actinide hexahalides, MCl6(2-) (M = Ti, Zr, Hf, U).

  4. Gamma Spectroscopy

    NARCIS (Netherlands)

    Niemantsverdriet, J.W.; Butz, Tilman; Ertl, G.; Knözinger, H.; Schüth, F.

    2008-01-01

    No abstract. The sections in this article are 1 Introduction 2 Mössbauer Spectroscopy 3 Time-Differential Perturbed Angular Correlations (TDPAC) 4 Conclusions and Outlook Keywords: Mössbauer spectroscopy; gamma spectroscopy; perturbed angular correlation; TDPAC

  5. Reducing rural households' annual income fluctuations due to rainfall variation through diversification of wildlife use: portfolio theory in a case study of south eastern Zimbabwe

    NARCIS (Netherlands)

    Poshiwa, X.; Groeneveld, R.A.; Heitkonig, I.M.A.; Prins, H.H.T.; Ierland, van E.C.

    2013-01-01

    Annual rural incomes in Southern Africa show large rainfall-induced fluctuations. Variable rainfall has serious implications for agro-pastoral activities (crop cultivation and livestock keeping), whereas wildlife and tourism are less affected. The aim of this paper is to investigate the role of

  6. Hadron spectroscopy

    International Nuclear Information System (INIS)

    Oka, Makoto

    2012-01-01

    Spectra of hadrons show various and complex structures due to the strong coupling constants of the quantum chromodynamics (QCD) constituting its fundamental theory. For their understandings, two parameters, i.e., (1) the quark mass and (2) their excitation energies are playing important roles. In low energies, for example, rather simple structures similar to the positronium appear in the heavy quarks such as charms and bottoms. It has been, however, strongly suggested by the recent experiments that the molecular resonant state shows up when the threshold to decay to mesons is exceeded. On the other hand, chiral symmetry and its breaking play important roles in the dynamics of light quarks. Strange quarks are in between and show special behaviors. In the present lecture, the fundamental concept of the hadron spectroscopy based on the QCD is expounded to illustrate the present understandings and problems of the hadron spectroscopy. Sections are composed of 1. Introduction, 2. Fundamental Concepts (hadrons, quarks and QCD), 3. Quark models and exotic hadrons, 4. Lattice QCD and QCD sum rules. For sections 1 to 3, only outline of the concepts is described because of the limited space. Exotic hadrons, many quark pictures of light hadrons and number of quarks in hadrons are described briefly. (S. Funahashi)

  7. Multiple Scattering Theory for Spectroscopies : a Guide to Multiple Scattering Computer Codes : Dedicated to C. R. Natoli on the Occasion of his 75th Birthday

    CERN Document Server

    Hatada, Keisuke; Ebert, Hubert

    2018-01-01

    This edited book, based on material presented at the EU Spec Training School on Multiple Scattering Codes and the following MSNano Conference, is divided into two distinct parts. The first part, subtitled “basic knowledge”, provides the basics of the multiple scattering description in spectroscopies, enabling readers to understand the physics behind the various multiple scattering codes available for modelling spectroscopies. The second part, “extended knowledge”, presents “state- of-the-art” short chapters on specific subjects associated with improving of the actual description of spectroscopies within the multiple scattering formalism, such as inelastic processes, or precise examples of modelling.

  8. X-ray Absorption Spectroscopy Combined with Time-Dependent Density Functional Theory Elucidates Differential Substitution Pathways of Au(I) and Au(III) with Zinc Fingers.

    Science.gov (United States)

    Abbehausen, Camilla; de Paiva, Raphael Enoque Ferraz; Bjornsson, Ragnar; Gomes, Saulo Quintana; Du, Zhifeng; Corbi, Pedro Paulo; Lima, Frederico Alves; Farrell, Nicholas

    2018-01-02

    A combination of two elements' (Au, Zn) X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TD-DFT) allowed the elucidation of differential substitution pathways of Au(I) and Au(III) compounds reacting with biologically relevant zinc fingers (ZnFs). Gold L 3 -edge XAS probed the interaction of gold and the C-terminal Cys 2 HisCys finger of the HIV-1 nucleocapsid protein NCp7, and the Cys 2 His 2 human transcription factor Sp1. The use of model compounds helped assign oxidation states and the identity of the gold-bound ligands. The computational studies accurately reproduced the experimental XAS spectra and allowed the proposition of structural models for the interaction products at early time points. The direct electrophilic attack on the ZnF by the highly thiophilic Au(I) resulted in a linear P-Au-Cys coordination sphere after zinc ejection whereas for the Sp1, loss of PEt 3 results in linear Cys-Au-Cys or Cys-Au-His arrangements. Reactions with Au(III) compounds, on the other hand, showed multiple binding modes. Prompt reaction between [AuCl(dien)] 2+ and [Au(dien)(DMAP)] 3+ with Sp1 showed a partially reduced Au center and a final linear His-Au-His coordination. Differently, in the presence of NCp7, [AuCl(dien)] 2+ readily reduces to Au(I) and changes from square-planar to linear geometry with Cys-Au-His coordination, while [Au(dien)(DMAP)] 3+ initially maintains its Au(III) oxidation state and square-planar geometry and the same first coordination sphere. The latter is the first observation of a "noncovalent" interaction of a Au(III) complex with a zinc finger and confirms early hypotheses that stabilization of Au(III) occurs with N-donor ligands. Modification of the zinc coordination sphere, suggesting full or partial zinc ejection, is observed in all cases, and for [Au(dien)(DMAP)] 3+ this represents a novel mechanism for nucleocapsid inactivation. The combination of XAS and TD-DFT presents the first direct experimental

  9. Cavity-enhanced spectroscopies

    CERN Document Server

    van Zee, Roger

    2003-01-01

    ""Cavity-Enhanced Spectroscopy"" discusses the use of optical resonators and lasers to make sensitive spectroscopic measurements. This volume is written by the researcchers who pioneered these methods. The book reviews both the theory and practice behind these spectroscopic tools and discusses the scientific discoveries uncovered by these techniques. It begins with a chapter on the use of optical resonators for frequency stabilization of lasers, which is followed by in-depth chapters discussing cavity ring-down spectroscopy, frequency-modulated, cavity-enhanced spectroscopy, intracavity spectr

  10. TORUS: Theory of Reactions for Unstable iSotopes Annual Continuation and Progress Report Year-2: March 1, 2011 - February 29, 2012

    Energy Technology Data Exchange (ETDEWEB)

    Arbanas, G; Elster, C; Escher, J; Mukhamedzanov, A; Nunes, F; Thompson, I J

    2012-02-24

    The TORUS collaboration derives its name from the research it focuses on, namely the Theory of Reactions for Unstable iSotopes. It is a Topical Collaboration in Nuclear Theory, and funded by the Nuclear Theory Division of the Office of Nuclear Physics in the Office of Science of the Department of Energy. The funding supports one postdoctoral researcher for the years 1 through 3. The collaboration brings together as Principal Investigators a large fraction of the nuclear reaction theorists currently active within the USA. The mission of the TORUS Topical Collaboration is to develop new methods that will advance nuclear reaction theory for unstable isotopes by using three-body techniques to improve direct-reaction calculations, and, by using a new partial-fusion theory, to integrate descriptions of direct and compound-nucleus reactions. This multi-institution collaborative effort is directly relevant to three areas of interest: the properties of nuclei far from stability; microscopic studies of nuclear input parameters for astrophysics, and microscopic nuclear reaction theory.

  11. Atomic spectroscopy sympsoium, Gaithersburg, Maryland, September 23--26, 1975

    International Nuclear Information System (INIS)

    1975-01-01

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

  12. Annual report 1983

    International Nuclear Information System (INIS)

    Van de Vyver, R.E.

    1983-01-01

    In 1983, the various research projects in which the nuclear physics laboratory of Ghent State University is involved, were continued. In the present Annual Report, the results obtained in the field of photofission, photonuclear reactions positron annihilation, dosimetry and nuclear theory are summarized. The new 10 MeV high duty factor linear electron accelerator is presently being installed: performance tests will be carried out until July 1984; after which this facility will gradually become available for nuclear research purposes. (AF)

  13. CRPP Annual report 1990

    International Nuclear Information System (INIS)

    1991-05-01

    This annual report presents the activities of the CRPP in the domain of fusion and points out the main results and events of the past year. For the sake of clarity the activities have been grouped under five headings, resulting in sections of unequal size. These are: tokamak physics, development of new diagnostics, theory and numerical simulation, non-linear plasma physics and development of microwave sources. figs., tabs., refs

  14. Annual report 1982

    International Nuclear Information System (INIS)

    This annual report describes the work during 1982 of the Nuclear Physics Institute of Lyon. The achievement of SARA postaccelerator in Grenoble, realized in collaboration with the Nuclear Science Institute, permits to pursue new lines of research in heavy ion physics. A new isotope separator was realized by the nuclear spectroscopy group and the high energy experimental group cooperates with the LAPP to build in international collaboration the L3 detector for LEP. The topics covered include theoretical physics, high energy and intermediate energy physics, nuclear physics and interdisciplinary physics, such as solid state physics and neutronics [fr

  15. Annual Report 1981

    International Nuclear Information System (INIS)

    1982-01-01

    This Annual Report covers the activities at the Kernfysisch Versneller Instituut (KVI) during the year 1981. It contains 74 short reports grouped under the headings: inelastic scattering studies, transfer and charge-exchange reactions, breakup reactions and fission studies, heavy-ion reactions, gamma, electron and X-ray spectroscopy, hyperfine interactions and nuclear orientation, weak interactions, IBA related studies, other theoretical studies, cyclotron and beam lines, data acquisition and data analysis, instrumentation and electronics and medical physics. Details are also presented of the personnel, scientific publications, internal reports, and attended and internal conferences and seminars. (C.F.)

  16. 1992 Annual report

    International Nuclear Information System (INIS)

    1993-01-01

    Annual report of the Institut de Physique Nucleaire at Orsay (France). The main themes are presented. Concerning experimental research: nuclear structure, ground states and low energy excited states, high excitation energy nuclear states, nuclear matter and nucleus-nucleus collision, intermediate energy nuclear physics, radiochemistry, inter-disciplinary research, scientific information and communication; concerning theoretical physics: particles and fields (formal aspects and hadronic physics), chaotic systems and semi-classical methods, few body problems, nucleus-nucleus scattering, nucleus spectroscopy and clusters, statistical physics and condensed matter; concerning general activities and technological research: accelerators, detectors, applications in cryogenics, data processing, Isolde and Orion equipment

  17. Annual report 1981

    International Nuclear Information System (INIS)

    1982-01-01

    This progress report reviews the research activities in the Institute of Nuclear Sciences for the year 1981; in experimental nuclear physics: nuclear spectroscopy, giant resonances, reaction processes, weak interactions, perinuclear research. In nuclear theory, studies were carried out on nuclear structure, nuclear reactions and the 3 quarks bound states problem. The setting-up of Sara facilities was going on the whole year through and the first beams are now accelerated [fr

  18. Proceedings of the Annual Meeting of the Association for Education in Journalism and Mass Communication (80th, Chicago, Illinois, July 30-August 2, 1997): Communication Theory and Methodology.

    Science.gov (United States)

    Association for Education in Journalism and Mass Communication.

    The Communication Theory and Methodology section of the Proceedings contains the following 17 papers: "Extra! Extra! Read All About It: Attention and Memory for Deviant and Imagistic Headlines" (Jennifer Borse and others); "Refining a Uses and Gratification Scale for Television Viewing" (Jennifer Greer, Cyndi Frisby, and David…

  19. Expectancy Theory as a Predictor of Grade-Point Averages, Satisfaction, and Participation in the College Environment. ASHE 1983 Annual Meeting Paper.

    Science.gov (United States)

    Lincoln, Yvonna S.; And Others

    The ability of Vroom's expectancy motivation theory to predict student satisfaction with the college environment, student participation at school, and student academic performance was studied. Specific objectives of the study were as follows: to test the ability of Vroom's valence model to predict student satisfaction, to test the ability of…

  20. Bringing Strategic Clarity to Your Grantmaking: Crafting and Using a Theory of Change. GFE Annual Conference (10th, San Francisco, California, November 6-8, 2006)

    Science.gov (United States)

    Grantmakers for Education, 2006

    2006-01-01

    To provide an even more intensive learning experience at Grantmakers for Education's 2006 conference, the program featured a conference "study group." This special small-group program track focused on foundation strategy and the value of a well-crafted theory of change for increasing strategic clarity and impact. This report is intended to make…

  1. ESR spectroscopy and electron distribution

    International Nuclear Information System (INIS)

    Davies, A.G.

    1997-01-01

    EPR spectroscopy can map out the electron distribution in a molecule, in much the same way as proton NMR spectroscopy can map out the proton distribution, and it provides some of the most direct evidence for the principal concepts underlying the electronic theory of organic structure and mechanism. This is illustrated for phenomena of conjugation, hyper-conjugation, substituent effects in annulenes, Hueckel theory, ring strain, the Mills-Nixon effect, and ion pairing. (author)

  2. In situ investigations of laser and thermally modified As.sub.2./sub.S.sub.3./sub. nanolayers: synchrotron radiation photoelectron spectroscopy and density functional theory calculations

    Czech Academy of Sciences Publication Activity Database

    Kondrat, O.; Holomb, R.; Popovich, N.; Mitsa, V.; Veres, M.; Csik, A.; Feher, A.; Tsud, N.; Vondráček, Martin; Matolín, V.; Prince, K. C.

    2015-01-01

    Roč. 118, č. 22 (2015), "225307-1"-"225307-7" ISSN 0021-8979 R&D Projects: GA MŠk(CZ) LM2011029 Institutional support: RVO:68378271 Keywords : As 2 S 3 * photoemission spectroscopy * DFT * nanolayer * laser illumination Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.101, year: 2015

  3. Protonation Effect of Tyrosine in a Segment of the SRF Transcription Factor: A Combined Optical Spectroscopy, Molecular Dynamics, and Density Functional Theory Calculation Study

    Czech Academy of Sciences Publication Activity Database

    Profantová, B.; Profant, V.; Zíma, V.; Kopecký, V. Jr.; Bednárová, Lucie; Zentz, Ch.; Baumruk, V.; Turpin, P. Y.; Štěpánek, J.

    2013-01-01

    Roč. 117, č. 50 (2013), s. 16086-16095 ISSN 1520-6106 R&D Projects: GA ČR GA202/09/0193 Institutional support: RVO:61388963 Keywords : MADS box * protein secondary structure * tyrosine * pHtransition * Raman spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.377, year: 2013

  4. Molecular spectroscopy

    International Nuclear Information System (INIS)

    Kokh, Eh.; Zonntag, B.

    1981-01-01

    The latest investigation results on molecular spectroscopy with application of synchrotron radiation in the region of vacuum ultraviolet are generalized. Some results on investigation of excited, superexcited and ionized molecule states with the use of adsorption spectroscopy, photoelectron spectroscopy, by fluorescent and mass-spectrometric methods are considered [ru

  5. Atom spectroscopy

    International Nuclear Information System (INIS)

    Kodling, K.

    1981-01-01

    Experiments on atom photoabsorption spectroscopy using synchrotron radiation in the 10-1000 eV range are reviewed. Properties of the necessary synchrotron radiation and the experiment on absorption spectroscopy are briefly described. Comparison with other spectroscopy methods is conducted. Some data on measuring photoabsorption, photoelectron emission and atom mass spectra are presented [ru

  6. Vibrational spectroscopy

    Science.gov (United States)

    Umesh P. Agarwal; Rajai Atalla

    2010-01-01

    Vibrational spectroscopy is an important tool in modern chemistry. In the past two decades, thanks to significant improvements in instrumentation and the development of new interpretive tools, it has become increasingly important for studies of lignin. This chapter presents the three important instrumental methods-Raman spectroscopy, infrared (IR) spectroscopy, and...

  7. Terahertz spectroscopy

    DEFF Research Database (Denmark)

    Jepsen, Peter Uhd

    2009-01-01

    In this presentation I will review methods for spectroscopy in the THz range, with special emphasis on the practical implementation of the technique known ad THz time-domain spectroscopy (THz-TDS). THz-TDS has revived the old field of far-infrared spectroscopy, and enabled a wealth of new...... activities that promise commercial potential for spectroscopic applications in the THz range. This will be illustrated with examples of spectroscopy of liquids inside their bottles as well as sensitive, quantitative spectroscopy in waveguides....

  8. NUCLEAR CHEMISTRY ANNUAL REPORT 1970

    Energy Technology Data Exchange (ETDEWEB)

    Authors, Various

    1971-05-01

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

  9. Nuclear physics annual report 1987

    International Nuclear Information System (INIS)

    1988-01-01

    The paper presents the annual report of the Schuster Laboratory, Manchester University Nuclear Physics Group, United Kingdom, 1986-7. Much of the work has been carried out at the Daresbury Nuclear Structure Facility, often in collaboration with other U.K. groups and with foreign participation. The report contains the work on: studies of light nuclei, spectroscopy of medium mass nuclei, low and high spin spectroscopy of nuclei with A ≥ 100, and the fission process. Technical developments carried out at the Laboratory are also described. (U.K.)

  10. Nuclear physics annual report 1986

    International Nuclear Information System (INIS)

    1986-01-01

    The paper is the annual report of Manchester University Nuclear Physics Group, 1985/6. The bulk of the work has been carried out at the Nuclear Structure Facility, often in collaboration with other groups. The research programme topics include: high spin states, nuclei far from stability, reactions and fission, spectroscopy and related subjects, and technical developments. The experiments associated with these topics are described, together with the results of the investigations. (UK)

  11. NERSC 2001 Annual Report; ANNUAL

    International Nuclear Information System (INIS)

    Hules, John

    2001-01-01

    The National Energy Research Scientific Computing Center (NERSC) is the primary computational resource for scientific research funded by the DOE Office of Science. The Annual Report for FY2001 includes a summary of recent computational science conducted on NERSC systems (with abstracts of significant and representative projects); information about NERSC's current systems and services; descriptions of Berkeley Lab's current research and development projects in applied mathematics, computer science, and computational science; and a brief summary of NERSC's Strategic Plan for 2002-2005

  12. Annual report 1983

    International Nuclear Information System (INIS)

    1983-01-01

    The Institute of Theoretical Physics is a joint institute for research and education serving Chalmers University of Technology and the University of Goeteborg. The five research divisions have the following main activities: Elementary particle physics, Particle dynamics and Field theory. Statistical physics: Electron correlation effects in metals, Spin dynamics, Dynamics of classical liquids and plasmas. Solid state physics: Electronic structure of solids and surfaces, High energy spectroscopy of atoms, surfaces and soils. Surface physics and chemistry: Molecule-metal interaction, heterogeneous catalysis and other surface reactions. Mathematical physics: Wave scattering in inhomogeneous media, Inverse scattering problems. (L.E.)

  13. IHEP 2001 annual report

    International Nuclear Information System (INIS)

    2002-01-01

    IHEP's focal points of research encompass high energy physics experiment and theory, cosmic ray and high energy astrophysics, theory of nuclear physics, nuclear detector and nuclear electronics, accelerator physics and technology, synchrotron radiation technology and application, nuclear analytical technique and application, free electron laser, computer and network application, radiation projection, etc. In 2001, IHEP further compacted its scientific goal by defining three key fields of high energy physics, research and development of advanced accelerator technologies, and advanced synchrotron radiation technologies and applications, as well as 10 relevant major research orientations. The plentiful results on scientific research, operation and upgrading of BEPC/BES/BSRF and other branches of work in 2001 are given in this annual report

  14. Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

    Energy Technology Data Exchange (ETDEWEB)

    Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.; Bannan, Caitlin; Strader, Matthew L.; Cho, Hana; Huse, Nils; Schoenlein, Robert W.; Govind, Niranjan; Khalil, Munira

    2013-05-30

    Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

  15. Test of special relativity theory by means of laser spectroscopy on relativistic {sup 7}Li{sup +} ions in the ESR; Test der Speziellen Relativitaetstheorie mittels Laserspektroskopie an relativistischen {sup 7}Li{sup +}-Ionen am ESR

    Energy Technology Data Exchange (ETDEWEB)

    Botermann, Benjamin

    2012-10-31

    The invariance under Lorentz transformation of the laws of physics is a fundamental postulate of modern physics and all theories of the fundamental interactions have been stated in a covariant form. Although the theory of Special Relativity (SR) has been tested and confirmed with high accuracy in a large number of experiments, improved tests are of fundamental interest due to the far-reaching relevance of this postulate. Additionally modern attempts of a unified description of the four fundamental interactions point to possible violations of Lorentz invariance. In this context experiments of the Ives-Stilwell type for a test of time dilation play an important role. High resolution laser spectroscopy is applied on relativistic particle beams to investigate the validity of the relativistic Doppler formula - and therefore of the time dilation factor γ. In the course of this thesis an Ives-Stilwell experiment was performed with {sup 7}Li{sup +} ions at a velocity of 34 % of the speed of light, which were stored at the experimental storage ring (ESR) of the GSI Helmholtzzentrum fuer Schwerionenforschung. The techniques of Λ- as well as saturation spectroscopy were employed on the 1s2s{sup 3}S{sub 1}→1s2p{sup 3}P{sub 2} transition. By a computer based analysis of the fluorescence detection system and utilization of appropriate edge filters the signal to noise ratio was decisively improved and the application of an additional pump laser allowed for the observation of a saturation signal for the first time. The frequency stability of both laser systems was specified by means of a frequency comb to obtain the highest possible accuracy. The data from the beam times were analyzed in the frameworks of the Robertson-Mansouri-Sexl test theory (RMS) and the Standard Model Extension (SME) and the corresponding upper limits of the relevant test parameters of the assigned theories were calculated. The upper limit of the parameter α was improved by a factor of 4 compared to

  16. IR + VUV double resonance spectroscopy and extended density functional theory studies of ketone solvation by alcohol: 2-butanone·(methanol)n, n = 1-4 clusters.

    Science.gov (United States)

    Shin, Joong-Won; Bernstein, Elliot R

    2017-09-28

    Infrared plus vacuum ultraviolet (IR + VUV) photoionization vibrational spectroscopy of 2-butanone/methanol clusters [MEK·(MeOH) n , n = 1-4] is performed to explore structures associated with hydrogen bonding of MeOH molecules to the carbonyl functional group of the ketone. IR spectra and X3LYP/6-31++G(d,p) calculations show that multiple isomers of MEK·(MeOH) n are generated in the molecular beam as a result of several hydrogen bonding sites available to the clusters throughout the size range investigated. Isomer interconversion involving solvating MeOH rearrangement should probably occur for n = 1 and 2. The mode energy for a hydrogen bonded OH stretching transition gradually redshifts as the cluster size increases. Calculations suggest that the n = 3 cluster isomers adopt structures in which the MEK molecule is inserted into the cyclic MeOH hydrogen bond network. In larger structures, the cyclic network may be preserved.

  17. Vibrational properties of SrCu{sub 2}O{sub 2} studied via Density Functional Theory calculations and compared to Raman and infrared spectroscopy measurements

    Energy Technology Data Exchange (ETDEWEB)

    Even, J., E-mail: jacky.even@insa.rennes.fr [Université Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 Avenue des Buttes de Coësmes, F-35708 Rennes (France); Pedesseau, L.; Durand, O. [Université Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 Avenue des Buttes de Coësmes, F-35708 Rennes (France); Modreanu, M. [Tyndall National Institute, Lee Maltings, Prospect Row, Cork (Ireland); Huyberechts, G. [FLAMAC, Technologiepark 903, 9052 Zwijnaarde (Belgium); Servet, B. [Thales Research and Technology France, Campus Polytechnique, 1, avenue Augustin Fresnel, 91767 Palaiseau cedex France (France); Chaix-Pluchery, O. [Laboratoire des Matériaux et du Génie Physique, Grenoble INP—Minatec, 3, parvis Louis Néel, BP 257, 38016 Grenoble Cedex 1 (France)

    2013-08-31

    The SrCu{sub 2}O{sub 2} material is a p-type transparent conductive oxide. A theoretical study of the SrCu{sub 2}O{sub 2} crystal is performed with a state of the art implementation of the Density Functional Theory. The simulated crystal structure is compared with available X-ray diffraction data and previous theoretical modeling. Density Functional Perturbation Theory is used to study the vibrational properties of the SrCu{sub 2}O{sub 2} crystal. A symmetry analysis of the optical phonon eigenvectors at the Brillouin zone center is proposed. The Raman spectra simulated using the derivatives of the dielectric susceptibility, show a good agreement with Raman scattering experimental results. - Highlights: ► The symmetry properties of the optical phonons of the SrCu{sub 2}O{sub 2} crystal are analyzed. ► Born charges and the dynamical matrix are calculated at the Brillouin zone center. ► Density Functional Perturbation Theory (DFPT) is used to compute Raman spectrum. ► DFPT Raman spectrum is compared with experimental results.

  18. Recommendations to increase the validity and comparability of peripheral measurements by near infrared spectroscopy in neonates. 'Round table', section of haematology, oxygen transport and microcirculation, 48th annual meeting of ESPR, Prague 2007

    DEFF Research Database (Denmark)

    Pichler, G.; Wolf, M.; Roll, C.

    2008-01-01

    Several studies of peripheral measurements with near infrared spectroscopy (NIRS) and venous or arterial occlusion have been performed in neonates. Results have been variable. Reasons include differences in patient populations, technical aspects of the devices used or the way measurements were ma...

  19. Laser spectroscopy

    CERN Document Server

    Demtröder, Wolfgang

    Keeping abreast of the latest techniques and applications, this new edition of the standard reference and graduate text on laser spectroscopy has been completely revised and expanded. While the general concept is unchanged, the new edition features a broad array of new material, e.g., ultrafast lasers (atto- and femto-second lasers) and parametric oscillators, coherent matter waves, Doppler-free Fourier spectroscopy with optical frequency combs, interference spectroscopy, quantum optics, the interferometric detection of gravitational waves and still more applications in chemical analysis, medical diagnostics, and engineering.

  20. Annual report

    International Nuclear Information System (INIS)

    1986-01-01

    This is the thirty-ninth annual report of the Atomic Energy Control Board. The period covered by this report is the year ending March 31, 1986. The Atomic Energy Control Board (AECB) was established in 1946, by the Atomic Energy Control Act (AEC Act), (Revised Statues of Canada (R.S.C.) 1970 cA19). It is a departmental corporation (Schedule B) within the meaning and purpose of the Financial Administration Act. The AECB controls the development, application and use of atomic energy in Canada, and participates on behalf of Canada in international measures of control. The AECB is also repsonsible for the administration of the Nuclear Liability Act, (R.S.C. 1970 c29 1st Supp) as amended, including the designation of nuclear installations and the prescription of basic insurance to be carried by the operators of such nuclear installations. The AECB reports to Parliament through a designated Minister, currently the Minister of Energy, Mines and Resources

  1. Laser spectroscopy

    International Nuclear Information System (INIS)

    Letokhov, V.S.

    1981-01-01

    This article describes recent progress in the application of laser atomic spectroscopy to study parameters of nuclei available in very small quantities; radioactive nuclei, rare isotopes, nuclear isomers, etc, for which study by conventional spectroscopic methods is difficult. (author)

  2. Fluorescence spectroscopy

    DEFF Research Database (Denmark)

    Bagatolli, Luis

    2016-01-01

    Fluorescence spectroscopy is a powerful experimental tool used by scientists from many disciplines. During the last decades there have been important developments on distinct fluorescence methods, particularly those related to the study of biological phenomena. This chapter discusses the foundati......Fluorescence spectroscopy is a powerful experimental tool used by scientists from many disciplines. During the last decades there have been important developments on distinct fluorescence methods, particularly those related to the study of biological phenomena. This chapter discusses...

  3. Unexpected covalency from actinide 5f orbital interactions (An = Th, U, Np, Pu) determined from chlorine K-edge X-ray absorption spectroscopy and electronic structure theory

    International Nuclear Information System (INIS)

    Clark, D.L.; Batista, E.R.; Boland, K.S.

    2010-01-01

    We have employed Cl K-edge XAS and multiple levels of sophisticated electronic structure calculations on a series of simple octahedral light actinide (Th, U, Np, Pu) chloride salts, AnCl 6 n- in order to assess the relative roles of the valence 5f and 6d orbitals in chemical bonding. Chlorine K-edge X-ray absorption spectroscopy on AnCl 6 n- (An = Th, U, Np, Pu) systems indicates the presence of covalent interactions between both Cl 3p and An 5f and 6d orbitals, with the relative contributions changing across the series. Electronic structure calculations indicate the predominant covalent interactions are expected to occur through An-Cl bonding via t 1u and t 2u interactions with the An 5f orbitals, and through t 2g and e g interactions with An 6d orbitals. For the Cl K-edge data therefore, we expect bound state transitions from Cl 1s → e g (σ), t 2g (π), and t 1u (σ + π) orbitals. Qualitatively, the Cl K-edge data fulfills these expectations

  4. Atomic spectroscopy and radiative processes

    CERN Document Server

    Landi Degl'Innocenti, Egidio

    2014-01-01

    This book describes the basic physical principles of atomic spectroscopy and the absorption and emission of radiation in astrophysical and laboratory plasmas. It summarizes the basics of electromagnetism and thermodynamics and then describes in detail the theory of atomic spectra for complex atoms, with emphasis on astrophysical applications. Both equilibrium and non-equilibrium phenomena in plasmas are considered. The interaction between radiation and matter is described, together with various types of radiation (e.g., cyclotron, synchrotron, bremsstrahlung, Compton). The basic theory of polarization is explained, as is the theory of radiative transfer for astrophysical applications. Atomic Spectroscopy and Radiative Processes bridges the gap between basic books on atomic spectroscopy and the very specialized publications for the advanced researcher: it will provide under- and postgraduates with a clear in-depth description of theoretical aspects, supported by practical examples of applications.

  5. Investigation on the neutral and anionic BxAlyH2 (x + y = 7, 8, 9) clusters using density functional theory combined with photoelectron spectroscopy.

    Science.gov (United States)

    Ding, Li-Ping; Shao, Peng; Lu, Cheng; Zhang, Fang-Hui; Ding, Lei; Yuan, Tao Li

    2016-08-17

    The structure and bonding nature of neutral and negatively charged BxAlyH2 (x + y = 7, 8, 9) clusters are investigated with the aid of previously published experimental photoelectron spectra combined with the present density functional theory calculations. The comparison between the experimental photoelectron spectra and theoretical simulated spectra helps to identify the ground state structures. The accuracy of the obtained ground state structures is further verified by calculating their adiabatic electron affinities and vertical detachment energies and comparing them against available experimental data. The results show that the structures of BxAlyH2 transform from three-dimensional to planar structures as the number of boron atoms increases. Moreover, boron atoms tend to bind together forming Bn units. The hydrogen atoms prefer to bind with boron atoms rather than aluminum atoms. The analyses of the molecular orbital on the ground state structures further support the abovementioned results.

  6. The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory.

    Science.gov (United States)

    Dumas, Thomas; Guillaumont, Dominique; Fillaux, Clara; Scheinost, Andreas; Moisy, Philippe; Petit, Sébastien; Shuh, David K; Tyliszczak, Tolek; Den Auwer, Christophe

    2016-01-28

    The electronic properties of actinide cations are of fundamental interest to describe intramolecular interactions and chemical bonding in the context of nuclear waste reprocessing or direct storage. The 5f and 6d orbitals are the first partially or totally vacant states in these elements, and the nature of the actinide ligand bonds is related to their ability to overlap with ligand orbitals. Because of its chemical and orbital selectivities, X-ray absorption spectroscopy (XAS) is an effective probe of actinide species frontier orbitals and for understanding actinide cation reactivity toward chelating ligands. The soft X-ray probes of the light elements provide better resolution than actinide L3-edges to obtain electronic information from the ligand. Thus coupling simulations to experimental soft X-ray spectral measurements and complementary quantum chemical calculations yields quantitative information on chemical bonding. In this study, soft X-ray XAS at the K-edges of C and N, and the L2,3-edges of Fe was used to investigate the electronic structures of the well-known ferrocyanide complexes K4Fe(II)(CN)6, thorium hexacyanoferrate Th(IV)Fe(II)(CN)6, and neodymium hexacyanoferrate KNd(III)Fe(II)(CN)6. The soft X-ray spectra were simulated based on quantum chemical calculations. Our results highlight the orbital overlapping effects and atomic effective charges in the Fe(II)(CN)6 building block. In addition to providing a detailed description of the electronic structure of the ferrocyanide complex (K4Fe(II)(CN)6), the results strongly contribute to confirming the actinide 5f and 6d orbital oddity in comparison to lanthanide 4f and 5d.

  7. 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.

  8. Moessbauer spectroscopy

    International Nuclear Information System (INIS)

    Gonser, U.

    1975-01-01

    This book is addressed to persons interested in learning about what has been done and what can be done with Moessbauer spectroscopy. In an introductory chapter the basic principle is explained and the general parameters governing Moessbauer spectroscopy are tabulated. For the following chapters various disciplines are chosen and the wide applicability of this measuring technique is demonstrated. The second chapter discusses a few representative examples of chemical interesting information being reflected by isomer shifts and quadrupole splittings, particularly with respect to bonding and structural properties. The third chapter deals with some applications of Moessbauer spectroscopy for characterizing magnetic compounds and its use for magnetic structure investigations, particularly by making use of polarized radiation. The fourth chapter describes the use of the Moessbauer spectroscopy for studying iron in biological molecules. As an example of recent applications to mineralogy and geology the results of the studies of lunar samples are reviewed in the fifth chapter. Finally, in the last chapter, work is described on the use of Moessbauer spectroscopy in physical metallurgy, particularly quantitative analyses which have enabled metallurgists to solve many old problems. (orig./FW) [de

  9. Advanced Concepts Theory Annual Report 1986.

    Science.gov (United States)

    1987-08-12

    8217(’ . I’ lie o~ f I go veta e Ti TC 1 4 J i t ’’i’i I IIII I I ’e’TT I tlr ’. e I 1tun’ I ll <...i , r i’ alux [l. i i I I t , A 140, . flIT W ,I ’ r F...9 NL EhlhlhhhlhhhhI IIIIIIIIIIIIIIfflfflf EEEEEEEEEEEEEH lllllElllllllE EllllllllhE-EE E /UhiEl/EEEEEI 11111 .0 125 A _j MiCROCOPY RESOLUTIN TEST CHART...ZIPPERING NOZZLE IMPLOSION CHARACTERISTICS AND THEIR IMPORTANCE TO UNIFORMITY IN A Z-PINCH ............................... 42 E . OPENING SWITCH AND

  10. Theory, modeling, and simulation annual report, 1992

    Energy Technology Data Exchange (ETDEWEB)

    1993-05-01

    This report briefly discusses research on the following topics: development of electronic structure methods; modeling molecular processes in clusters; modeling molecular processes in solution; modeling molecular processes in separations chemistry; modeling interfacial molecular processes; modeling molecular processes in the atmosphere; methods for periodic calculations on solids; chemistry and physics of minerals; graphical user interfaces for computational chemistry codes; visualization and analysis of molecular simulations; integrated computational chemistry environment; and benchmark computations.

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

    Energy Technology Data Exchange (ETDEWEB)

    1975-01-01

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

  12. ac impedance, X-ray photoelectron spectroscopy and density functional theory studies of 3,5-bis(n-pyridyl)-1,2,4-oxadiazoles as efficient corrosion inhibitors for carbon steel surface in hydrochloric acid solution

    Energy Technology Data Exchange (ETDEWEB)

    Outirite, Moha; Lagrenee, Michel; Lebrini, Mounim [Unite de Catalyse et de Chimie du Solide, UMR-CNRS 8181, ENSCL, B.P. 90108, F-59652 Villeneuve d' Ascq Cedex (France); Traisnel, Michel; Jama, Charafeddine [Laboratoire des Procedes d' Elaboration des Revetements Fonctionnels, PERF UMR-CNRS 8008, ENSCL, B.P. 90108, F-59652 Villeneuve d' Ascq Cedex (France); Vezin, Herve [Laboratoire de Chimie Organique et Macromoleculaire, UMR-CNRS 8009, USTL Bat C4, F-59655 Villeneuve d' Ascq Cedex (France); Bentiss, Fouad, E-mail: fbentiss@enscl.f [Laboratoire de Chimie de Coordination et d' Analytique, Faculte des Sciences, Universite Chouaib Doukkali, B.P. 20, M-24000 El Jadida (Morocco)

    2010-02-01

    The corrosion inhibition properties of a new class of oxadiazole derivatives, namely 3,5-bis(n-pyridyl)-1,2,4-oxadiazoles (n-DPOX) for C38 carbon steel corrosion in 1 M HCl medium were analysed by electrochemical impedance spectroscopy (EIS). An adequate structural model of the interface was used and the values of the corresponding parameters were calculated and discussed. The experimental results showed that these compounds are excellent inhibitors for the C38 steel corrosion in acid solution and that the protection efficiency increased with increasing the inhibitors concentration. Electrochemical impedance data demonstrate that the addition of the n-DPOX derivatives in the corrosive solution decreases the charge capacitance and simultaneously increases the function of the charge/discharge of the interface, facilitating the formation of an adsorbed layer over the steel surface. Adsorption of these inhibitors on the steel surface obeys to the Langmuir adsorption isotherm. X-ray photoelectron spectroscopy (XPS) and the thermodynamic data of adsorption showed that inhibition of steel corrosion in normal hydrochloric solution by n-DPOX is due to the formation of a chemisorbed film on the steel surface. Quantum chemical calculations using the Density Functional Theory (DFT) and the Quantitative Structure Activity Relationship (QSAR) approach were performed on n-DPOX derivatives to determine the relationship between molecular structure and their inhibition efficiencies. The results of the quantum chemical calculations and experimental inhibition efficiency were subjected to correlation analysis and indicate that their inhibition effect is closely related to E{sub HOMO}, E{sub LUMO}, and dipole moment (mu).

  13. A Combined Probe-Molecule, Mössbauer, Nuclear Resonance Vibrational Spectroscopy, and Density Functional Theory Approach for Evaluation of Potential Iron Active Sites in an Oxygen Reduction Reaction Catalyst

    Energy Technology Data Exchange (ETDEWEB)

    Kneebone, Jared L. [Univ. of Rochester, Rochester, NY (United States); Daifuku, Stephanie L. [Univ. of Rochester, Rochester, NY (United States); Kehl, Jeffrey A. [Univ. of Rochester, Rochester, NY (United States); Wu, Gang [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chung, Hoon T. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Hu, Michael Y. [Argonne National Lab. (ANL), Argonne, IL (United States); Alp, E. Ercan [Argonne National Lab. (ANL), Argonne, IL (United States); More, Karren L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Zelenay, Piotr [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Holby, Edward F. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Neidig, Michael L. [Univ. of Rochester, Rochester, NY (United States)

    2017-07-06

    While non-precious metal M-N-C (M = Fe or Co) catalysts have been developed that are effective for the oxygen reduction reaction in polymer electrolyte fuel cells, no consensus has yet been reached regarding the nature of the M sites in these heterogeneous catalysts that are responsible for reaction with dioxygen (O2). While multiple studies have developed correlations between Fe distributions in as-prepared catalysts and ORR activity, the direct identification of sites reactive towards O2 or O2-analog molecules remains a significant challenge. In the present study, we demonstrate a new approach to identifying and characterizing potential Fe active sites in complex ORR catalysts that combines an effective probe molecule (NO(g)) Mössbauer spectroscopy and nuclear resonance vibrational spectroscopy (NRVS) with density functional theory (DFT) calculations. Mössbauer spectroscopic studies demonstrate that NO(g) treatment of electrochemically reduced PANI-57Fe-C leads to selective reaction with only a sub-set of the Fe species present. Nuclear resonance vibrational spectroscopic studies identified new Fe-ligand vibrations associated with the site reactive towards NO(g). DFT calculations of vibrational properties of a small selection of previously proposed active site structures suggest that graphene zig-zag edge hosted Fe-N structures may be responsible for the observed vibrational behavior with NO(g) probe molecules. Moreover, such sites are likely also reactive to O2, possibly serving as the ORR active sites in the synthesized materials.

  14. Quarterly, Bi-annual and Annual Reports

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The Quarterly, Bi-annual and Annual Reports are periodic reports issued for public release. For the deep set fishery these reports are issued quarterly and anually....

  15. Optical Spectroscopy

    DEFF Research Database (Denmark)

    Thyrhaug, Erling

    The work presented in this thesis is broadly concerned with how complexation reactions and molecular motion can be characterized with the standard techniques in optical spectroscopy. The thesis aims to show a relatively broad range of methods for probing physico-chemical properties in fluorophore...... information about chemical equilibria, kinetics and molecular motion by monitoring changes in optical properties of the system. The five presented research projects are largely unrelated to each other both in aim and in what property is probed, however they are all connected in that they are fluorophore...... reactions by optical spectroscopy. In project 1 simple steady-state absorption and fluorescence spectroscopy is used to determine the stoichiometries and equilibrium constants in the inclusion complex formation between cyclodextrins and derivatives of the water-insoluble oligo(phenylene vinylene) in aqueous...

  16. Optogalvanic spectroscopy

    International Nuclear Information System (INIS)

    Pianarosa, P.; Demers, Y.; Gagne, J.M.

    1983-01-01

    Laser induced optogalvanic spectroscopy in a hollow cathode-produced plasma has been used to resolve the isotopic structure of some absorption lines in uranium. We have shown that the optogalvanic signal associated with any isotope can be related to the concentration of that isotope in a multi-isotopic sample. From the results we have obtained, optogalvanic spectroscopy of sputtered samples appears to be an interesting approach to the isotopic analysis of both natural and enriched uranium and could easily be applied to the analysis of other fissile elements, such as the plutonium isotopes

  17. Photoelectron spectroscopy

    International Nuclear Information System (INIS)

    Price, W.C.

    1974-01-01

    A survey is given of the development of x-ray and ultraviolet photoelectron spectroscopy. Applications of photoelectron spectroscopy to studies of atomic electronic configurations are discussed, including photoelectron spectra of hydrides isoelectronic with the inert gases; photoelectron spectra of the halogen derivatives of methane; photoelectron spectra of multiple bonded diatomic molecules; spectra and structure of some multiple bonded polyatomic molecules; spectra and structure of triatomic molecules; and methods of orbital assignment of bands in photoelectron spectra. Physical aspects are considered, including intensities; selection rules; dependence of cross section on photoelectron energy; autoionization; angular distribution of photoelectrons; electron-molecule interactions; and transient species. (26 figures, 54 references) (U.S.)

  18. Superstring spectroscopy

    International Nuclear Information System (INIS)

    Peskin, M.E.

    1986-12-01

    The basic elements of string theory are presented after a brief review of the main properties of string theories, particularly the supersymmetric version. Lessons are provided on the basic quantized string, zero-point energy, the bosonic string, compactification on a torus, the superstring, the heterotic string, field compactification on an orbifold, and string compactification on an orbifold. 35 refs., 17 figs

  19. Lattice gauge theories

    International Nuclear Information System (INIS)

    Petronzio, R.

    1992-01-01

    Lattice gauge theories are about fifteen years old and I will report on the present status of the field without making the elementary introduction that can be found in the proceedings of the last two conferences. The talk covers briefly the following subjects: the determination of α s , the status of spectroscopy, heavy quark physics and in particular the calculation of their hadronic weak matrix elements, high temperature QCD, non perturbative Higgs bounds, chiral theories on the lattice and induced theories

  20. Annual report 1984

    International Nuclear Information System (INIS)

    1985-01-01

    In this annual report of NIKHEF Amsterdam (Netherlands) research programs of high-energy physics, nuclear physics and radiochemistry are described. Concerning the high-energy physics section (section H) it contains short accounts of experiments carried out at CERN (Geneva) with the Super Proton Synchrotron (WA25, ACCMOR, EHS, CHARM), the proton-antiproton collider (SppS) and LEAR, experiments performed with the DESY (Hamburg) accelerators (Crystal-ball, MARK-J, HERA), the SLAC and LEP experiments and an overview of the activities of the theory group and the technical and instrumentation groups. As for the nuclear physics section (K), short descriptions and (preliminary) results are presented of electron-excitation studies and experiments with pions, muons and antiprotons. Theoretical studies include Coulomb sum rule, quark-bag models, pion-nucleon interaction and the Delta-hole model. A radiochemical and technical part concludes the report. (Auth.)

  1. 1985 annual report

    International Nuclear Information System (INIS)

    1986-01-01

    In this annual report of NIKHEF Amsterdam (Netherlands) research programs of high-energy physics, nuclear physics and radiochemistry are described. Concerning the high-energy physics section (section H) it contains short accounts of experiments carried out at CERN (Geneva) with the Super Proton Synchrotron (WA25, ACCMOR, EHS, CHARM), the proton-antiproton collider (SppS) and LEAR, experiments performed with the DESY (Hamburg) accelerators (Crystal-ball, MARK-J, HERA), the SLAC and LEP experiments and an overview of the activities of the theory group and the technical and instrumentation groups. As for the nuclear physics section (K), short descriptions and (preliminary) results are presented of electron-excitation studies and experiments with pions, muons and antiprotons. Theoretical studies include Coulomb sum rule, sigma-omega model, pion photoproduction and the (e,e'p) reaction. A radiochemical and technical part concludes the report. (Auth.)

  2. Precision muonium spectroscopy

    International Nuclear Information System (INIS)

    Jungmann, Klaus P.

    2016-01-01

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

  3. Raman spectroscopy

    Science.gov (United States)

    Raman spectroscopy has gained increased use and importance in recent years for accurate and precise detection of physical and chemical properties of food materials, due to the greater specificity and sensitivity of Raman techniques over other analytical techniques. This book chapter presents Raman s...

  4. Bioimpedance Spectroscopy

    DEFF Research Database (Denmark)

    Klösgen, Beate; Rümenapp, Christine; Gleich, Bernhard

    2011-01-01

    causes relaxation processes with characteristic contributions to the frequency-dependent complex dielectric constant. These dipolar relaxations were initially described by Debye (Polare Molekeln 1929). They are the basis of impedance spectroscopy (K’Owino and Sadik Electroanalysis 17(23):2101–2113, 2005...

  5. DESY scientific annual report 1987

    International Nuclear Information System (INIS)

    1988-05-01

    This annual report contains a short description of the organization of DESY, extended abstracts concerning the experimental studies at the PETRA and DORIS storage rings, the development of the ZEUS detector, synchrotron-radiation experiments, theory of elementary particles, development of counting electronics, technical developments of the HERA, DORIS II and PETRA II storage rings and the DESY II respectively DESY I/III synchrotron, radiation protection, as well as data processing, and a list of speeches, publications, and theses. (HSI)

  6. Annual report 1996

    International Nuclear Information System (INIS)

    Chmielewska, D.; Infeld, E.; Zupranski, P.

    1997-01-01

    In the presented report the research activities of the Soltan Institute for Nuclear Studies (SINS) in year 1996 are described. The report is divided into parts in which the research in SINS departments and laboratories are described and namely in: Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Radiation Physics, Department of Atomic Nucleus Theory, Department of Radiation Detectors, Department of Accelerator Physics and Technology, Sections for Standards and Patents and Establishment for Nuclear Equipment. All sections include an introduction in which whole of mentioned department activity is briefly presented. Additionally the information about: list of personnel, seminars held at the department and published papers is given

  7. Annual report 1996

    Energy Technology Data Exchange (ETDEWEB)

    Chmielewska, D.; Infeld, E.; Zupranski, P. [eds.

    1997-12-31

    In the presented report the research activities of the Soltan Institute for Nuclear Studies (SINS) in year 1996 are described. The report is divided into parts in which the research in SINS departments and laboratories are described and namely in: Department of Nuclear Reactions, Department of Nuclear Spectroscopy and Technique, Department of Nuclear Electronics, Department of Radiation Shielding and Dosimetry, Department of Plasma Physics and Technology, Department of High Energy Physics, Department of Cosmic Radiation Physics, Department of Atomic Nucleus Theory, Department of Radiation Detectors, Department of Accelerator Physics and Technology, Sections for Standards and Patents and Establishment for Nuclear Equipment. All sections include an introduction in which whole of mentioned department activity is briefly presented. Additionally the information about: list of personnel, seminars held at the department and published papers is given.

  8. Probing the Influence of the Conjugated Structure and Halogen Atoms of Poly-Iron-Phthalocyanine on the Oxygen Reduction Reaction by X-ray Absorption Spectroscopy and Density Functional Theory

    International Nuclear Information System (INIS)

    Peng, Yingxiang; Cui, Lufang; Yang, Shifeng; Fu, Jingjing; Zheng, Lirong; Liao, Yi; Li, Kai; Zuo, Xia; Xia, Dingguo

    2015-01-01

    Metal-phthalocyanine (MPc) macrocyclic catalysts have been perceived as promising alternatives to Pt and Pt-based catalysts for the oxygen reduction reaction (ORR). However, the effect of different MPc molecular structures on the ORR has rarely been reported in depth. Herein, iron-phthalocyanine polymers (poly-FePcs) and multi-walled carbon nanotubes (MWCNTs) composites with different structures were synthesized using microwave method. The relationship between their molecular structure and electrocatalytic activity was fully revealed by density functional theory (DFT) and X-ray fine absorption spectroscopy (XAFS). DFT calculations revealed that the introduction of halogen atoms can increase the ion potential (IP) and the dioxo-binding energy () of the poly-FePcs. Meanwhile, their conjugated structure not only facilitates electronic transmission, but also significantly increases . XAFS analysis indicated that the poly-FePc/MWCNTs composites had a square planar structure and a smaller of phthalocyanine ring (Fe-N 4 structure) skeleton structure radius when a larger conjugated structure or introduced halogen atoms was present. The experimental results suggest that the these changes in properties arising from the different structures of the MPc macrocyclic compounds led to a huge effect on their ORR electrochemical activities, and provide a guide to obtaining promising electrochemical catalysts

  9. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

    Science.gov (United States)

    Roper, Ian P E; Besley, Nicholas A

    2016-03-21

    The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

  10. Enhanced Adsorption of p-Arsanilic Acid from Water by Amine-Modified UiO-67 as Examined Using Extended X-ray Absorption Fine Structure, X-ray Photoelectron Spectroscopy, and Density Functional Theory Calculations.

    Science.gov (United States)

    Tian, Chen; Zhao, Jian; Ou, Xinwen; Wan, Jieting; Cai, Yuepeng; Lin, Zhang; Dang, Zhi; Xing, Baoshan

    2018-03-20

    p-Arsanilic acid ( p-ASA) is an emerging organoarsenic pollutant comprising both inorganic and organic moieties. For the efficient removal of p-ASA, adsorbents with high adsorption affinity are urgently needed. Herein, amine-modified UiO-67 (UiO-67-NH 2 ) metal-organic frameworks (MOFs) were synthesized, and their adsorption affinities toward p-ASA were 2 times higher than that of the pristine UiO-67. Extended X-ray absorption fine structure (EXAFS), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) calculation results revealed adsorption through a combination of As-O-Zr coordination, hydrogen bonding, and π-π stacking, among which As-O-Zr coordination was the dominant force. Amine groups played a significant role in enhancing the adsorption affinity through strengthening the As-O-Zr coordination and π-π stacking, as well as forming new adsorption sites via hydrogen bonding. UiO-67-NH 2 s could remove p-ASA at low concentrations (<5 mg L -1 ) in simulated natural and wastewaters to an arsenic level lower than that of the drinking water standard of World Health Organization (WHO) and the surface water standard of China, respectively. This work provided an emerging and promising method to increase the adsorption affinity of MOFs toward pollutants containing both organic and inorganic moieties, via modifying functional groups based on the pollutant structure to achieve synergistic adsorption effect.

  11. High-spin nuclear spectroscopy

    International Nuclear Information System (INIS)

    Diamond, R.M.

    1986-07-01

    High-spin spectroscopy is the study of the changes in nuclear structure, properties, and behavior with increasing angular momentum. It involves the complex interplay between collective and single-particle motion, between shape and deformation changes, particle alignments, and changes in the pairing correlations. A review of progress in theory, experimentation, and instrumentation in this field is given

  12. Molecular ions, Rydberg spectroscopy and dynamics

    International Nuclear Information System (INIS)

    Jungen, Ch.

    2015-01-01

    Ion spectroscopy, Rydberg spectroscopy and molecular dynamics are closely related subjects. Multichannel quantum defect theory is a theoretical approach which draws on this close relationship and thereby becomes a powerful tool for the study of systems consisting of a positively charged molecular ion core interacting with an electron which may be loosely bound or freely scattering

  13. Molecular ions, Rydberg spectroscopy and dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Jungen, Ch. [Laboratoire Aimé Cotton, Université de Paris-Sud, 91405 Orsay (France)

    2015-01-22

    Ion spectroscopy, Rydberg spectroscopy and molecular dynamics are closely related subjects. Multichannel quantum defect theory is a theoretical approach which draws on this close relationship and thereby becomes a powerful tool for the study of systems consisting of a positively charged molecular ion core interacting with an electron which may be loosely bound or freely scattering.

  14. Fusion spectroscopy

    International Nuclear Information System (INIS)

    Peacock, N.J.

    1995-09-01

    This article traces developments in the spectroscopy of high temperature laboratory plasma used in controlled fusion research from the early 1960's until the present. These three and a half decades have witnessed many orders of magnitude increase in accessible plasma parameters such as density and temperature as well as particle and energy confinement timescales. Driven by the need to interpret the radiation in terms of the local plasma parameters, the thrust of fusion spectroscopy has been to develop our understanding of (i) the atomic structure of highly ionised atoms, usually of impurities in the hydrogen isotope fuel; (ii) the atomic collision rates and their incorporation into ionization structure and emissivity models that take into account plasma phenomena like plasma-wall interactions, particle transport and radiation patterns; (iii) the diagnostic applications of spectroscopy aided by increasingly sophisticated characterisation of the electron fluid. These topics are discussed in relation to toroidal magnetically confined plasmas, particularly the Tokamak which appears to be the most promising approach to controlled fusion to date. (author)

  15. Annual report 1975

    International Nuclear Information System (INIS)

    1976-01-01

    This report from the Tandem Accelerator Laboratory in Uppsala covers work performed during the calendar year of 1975. It is the fourth annual report issued in English since research at the laboratory was begun in November 1970. The major part of the beam time for research (almost 80%) has been taken up in studies of problems in nuclear physics. Investigations in atomic physics and solid state physics have been carried out through experiments in beam-foil spectroscopy and on hyperfine fields with perturbed angular correlation techniques, respectively. Nuclear methods and knowledge have been applied in solid state electronics and in physical biology. A marked shift towards the use of heavy ions can be noted. In fact, twice as much accelerator time has been used for 16 O and heavier ions during 1975 than during the previous year. This trend can be expected to continue, in particular after the recently purchased sputtering ion source has been installed. Experimental techniques and methods have been developed, for instance, with the aim to introduce improvements in the detection and identification of stable and unstable heavy ions and in the measurement of nuclear lifetimes using pulsed accelerator beams and conversion electrons. Eight doctoral theses have been presented during 1975, which have been based on research carried out at the Tandem Laboratory. In all, work at the laboratory has now resulted in seventeen theses. (Auth.)

  16. Annual progress report 1975

    International Nuclear Information System (INIS)

    This report gives a general survey of the activities and research work done in 1975 at Institut de Physique Nucleaire, Orsay. It is divided in 5 parts. The first one is concerned with the Nuclear Physics Division and the research fields are: nuclear reactions, nuclear spectroscopy (heavy ions, on-line analog isobaric states, transfer reactions), hyperfine interactions, exotic nuclei search... The second part is concerned with the work of the High Energy Physics Division and reports the creation in Annecy of the Particle Physics Laboratory (L.A.P.P.). The third one about the Radiochemistry Division reports the research work done in nuclear chemistry (new nuclear species research, fusion, quasi-elastic transfer reactions) and in radiochemistry (cis- and trans-uranium elements, natural superheavy element research). The fourth part is concerned with theoretical research in nuclear physics (nuclear structure, nuclear reactions, weak interactions, intermediate energies) and in particle physics (field theory, gauge theory, chiral symmetry, current algebra, off-shell amplitudes and strong interactions dynamics). The fifth part reports technical research about accelerators, separators, ion sources, semiconductors and the activities of the technical departments of the Institute [fr

  17. Biomolecular EPR spectroscopy

    CERN Document Server

    Hagen, Wilfred Raymond

    2008-01-01

    Comprehensive, Up-to-Date Coverage of Spectroscopy Theory and its Applications to Biological SystemsAlthough a multitude of books have been published about spectroscopy, most of them only occasionally refer to biological systems and the specific problems of biomolecular EPR (bioEPR). Biomolecular EPR Spectroscopy provides a practical introduction to bioEPR and demonstrates how this remarkable tool allows researchers to delve into the structural, functional, and analytical analysis of paramagnetic molecules found in the biochemistry of all species on the planet. A Must-Have Reference in an Intrinsically Multidisciplinary FieldThis authoritative reference seamlessly covers all important bioEPR applications, including low-spin and high-spin metalloproteins, spin traps and spin lables, interaction between active sites, and redox systems. It is loaded with practical tricks as well as do's and don'ts that are based on the author's 30 years of experience in the field. The book also comes with an unprecedented set of...

  18. Laser spectroscopy

    CERN Document Server

    Demtröder, Wolfgang

    2008-01-01

    Keeping abreast of the latest techniques and applications, this new edition of the standard reference and graduate text on laser spectroscopy has been completely revised and expanded. While the general concept is unchanged, the new edition features a broad array of new material, e.g., frequency doubling in external cavities, reliable cw-parametric oscillators, tunable narrow-band UV sources, more sensitive detection techniques, tunable femtosecond and sub-femtosecond lasers (X-ray region and the attosecond range), control of atomic and molecular excitations, frequency combs able to synchronize independent femtosecond lasers, coherent matter waves, and still more applications in chemical analysis, medical diagnostics, and engineering.

  19. Using solution- and solid-state S K-edge X-ray absorption spectroscopy with density functional theory to evaluate M-S bonding for MS4(2-) (M = Cr, Mo, W) dianions.

    Science.gov (United States)

    Olson, Angela C; Keith, Jason M; Batista, Enrique R; Boland, Kevin S; Daly, Scott R; Kozimor, Stosh A; MacInnes, Molly M; Martin, Richard L; Scott, Brian L

    2014-12-14

    Herein, we have evaluated relative changes in M-S electronic structure and orbital mixing in Group 6 MS4(2-) dianions using solid- and solution-phase S K-edge X-ray absorption spectroscopy (XAS; M = Mo, W), as well as density functional theory (DFT; M = Cr, Mo, W) and time-dependent density functional theory (TDDFT) calculations. To facilitate comparison with solution measurements (conducted in acetonitrile), theoretical models included gas-phase calculations as well as those that incorporated an acetonitrile dielectric, the latter of which provided better agreement with experiment. Two pre-edge features arising from S 1s → e* and t electron excitations were observed in the S K-edge XAS spectra and were reasonably assigned as (1)A1 → (1)T2 transitions. For MoS4(2-), both solution-phase pre-edge peak intensities were consistent with results from the solid-state spectra. For WS4(2-), solution- and solid-state pre-edge peak intensities for transitions involving e* were equivalent, while transitions involving the t orbitals were less intense in solution. Experimental and computational results have been presented in comparison to recent analyses of MO4(2-) dianions, which allowed M-S and M-O orbital mixing to be evaluated as the principle quantum number (n) for the metal valence d orbitals increased (3d, 4d, 5d). Overall, the M-E (E = O, S) analyses revealed distinct trends in orbital mixing. For example, as the Group 6 triad was descended, e* (π*) orbital mixing remained constant in the M-S bonds, but increased appreciably for M-O interactions. For the t orbitals (σ* + π*), mixing decreased slightly for M-S bonding and increased only slightly for the M-O interactions. These results suggested that the metal and ligand valence orbital energies and radial extensions delicately influenced the orbital compositions for isoelectronic ME4(2-) (E = O, S) dianions.

  20. Thermal expansion of mullite-type Bi{sub 2}Al{sub 4}O{sub 9}: A study by X-ray diffraction, vibrational spectroscopy and density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Mangir Murshed, M., E-mail: murshed@uni-bremen.de [Chemische Kristallographie fester Stoffe, Institut für Anorganische Chemie, Universität Bremens, Leobener Straße, D-28359 Bremen (Germany); Mendive, Cecilia B.; Curti, Mariano [Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Mar del Plata, Dean Funes 3350, B7600AYL Mar del Plata (Argentina); Šehović, Malik [Chemische Kristallographie fester Stoffe, Institut für Anorganische Chemie, Universität Bremens, Leobener Straße, D-28359 Bremen (Germany); Friedrich, Alexandra [Institut für Geowissenschaften, Abteilung Kristallographie, Goethe-Universität Frankfurt, Altenhöferallee 1, D-60438 Frankfurt am Main (Germany); Fischer, Michael [Kristallographie, FB Geowissenschaften, Universität Bremen, Klagenfurter Straße, D-28359 Bremen (Germany); Gesing, Thorsten M. [Chemische Kristallographie fester Stoffe, Institut für Anorganische Chemie, Universität Bremens, Leobener Straße, D-28359 Bremen (Germany)

    2015-09-15

    Polycrystalline Bi{sub 2}Al{sub 4}O{sub 9} powder samples were synthesized using the glycerine method. Single crystals were produced from the powder product in a Bi{sub 2}O{sub 3} melt. The lattice thermal expansion of the mullite-type compound was studied using X-ray diffraction, Raman spectroscopy and density functional theory (DFT). The metric parameters were modeled using Grüneisen approximation for the zero pressure equation of state, where the temperature-dependent vibrational internal energy was calculated from the Debye characteristic frequency. Both the first-order and second-order Grüneisen approximations were applied for modeling the volumetric expansion, and the second-order approach provided physically meaningful axial parameters. The phonon density of states as well as phonon dispersion guided to set the characteristic frequency for simulation. The experimental infrared and Raman phonon bands were compared with those calculate from the DFT calculations. Selective Raman modes were analyzed for the thermal anharmonic behaviors using simplified Klemens model. The respective mode Grüneisen parameters were calculated from the pressure-dependent Raman spectra. - Graphical abstract: Crystal structure of mullite-type Bi{sub 2}Al{sub 4}O{sub 9} showing the edge-sharing AlO{sub 6} octahedra running parallel to the c-axis. - Highlights: • Thermal expansion of Bi{sub 2}Al{sub 4}O{sub 9} was studied using XRD, FTIR, Raman and DFT. • Metric parameters were modeled using Grüneisen approximation. • Phonon DOS and phonon dispersion helped to set the Debye frequency. • Mode Grüneisen parameters were calculated from the pressure-dependent Raman spectra. • Anharmonicity was analyzed for some selective Raman modes.

  1. C-C bond unsaturation degree in monosubstituted ferrocenes for molecular electronics investigated by a combined near-edge x-ray absorption fine structure, x-ray photoemission spectroscopy, and density functional theory approach

    International Nuclear Information System (INIS)

    Boccia, A.; Lanzilotto, V.; Marrani, A. G.; Zanoni, R.; Stranges, S.; Alagia, M.; Fronzoni, G.; Decleva, P.

    2012-01-01

    We present the results of an experimental and theoretical investigation of monosubstituted ethyl-, vinyl-, and ethynyl-ferrocene (EtFC, VFC, and EFC) free molecules, obtained by means of synchrotron-radiation based C 1s photoabsorption (NEXAFS) and photoemission (C 1s XPS) spectroscopies, and density functional theory (DFT) calculations. Such a combined study is aimed at elucidating the role played by the C-C bond unsaturation degree of the substituent on the electronic structure of the ferrocene derivatives. Such substituents are required for molecular chemical anchoring onto relevant surfaces when ferrocenes are used for molecular electronics hybrid devices. The high resolution C 1s NEXAFS spectra exhibit distinctive features that depend on the degree of unsaturation of the hydrocarbon substituent. The theoretical approach to consider the NEXAFS spectrum made of three parts allowed to disentangle the specific contribution of the substituent group to the experimental spectrum as a function of its unsaturation degree. C 1s IEs were derived from the experimental data analysis based on the DFT calculated IE values for the different carbon atoms of the substituent and cyclopentadienyl (Cp) rings. Distinctive trends of chemical shifts were observed for the substituent carbon atoms and the substituted atom of the Cp ring along the series of ferrocenes. The calculated IE pattern was rationalized in terms of initial and final state effects influencing the IE value, with special regard to the different mechanism of electron conjugation between the Cp ring and the substituent, namely the σ/π hyperconjugation in EtFC and the π-conjugation in VFC and EFC.

  2. X-ray Absorption Spectroscopy and Density Functional Theory Studies of [(H3buea)FeIII-X]n1 (X= S2-, O2-,OH-): Comparison of Bonding and Hydrogen Bonding in Oxo and Sulfido Complexes

    Energy Technology Data Exchange (ETDEWEB)

    Dey, Abhishek; Hocking, Rosalie K.; /Stanford U., Chem. Dept.; Larsen, Peter; Borovik, Andrew S.; /Kansas U.; Hodgson, Keith O.; Hedman, Britt; Solomon, Edward I.; /SLAC,

    2006-09-27

    Iron L-edge, iron K-edge, and sulfur K-edge X-ray absorption spectroscopy was performed on a series of compounds [Fe{sup III}H{sub 3}buea(X)]{sup n-} (X = S{sup 2-}, O{sup 2-}, OH{sup -}). The experimentally determined electronic structures were used to correlate to density functional theory calculations. Calculations supported by the data were then used to compare the metal-ligand bonding and to evaluate the effects of H-bonding in Fe{sup III}-O vs Fe{sup III-}S complexes. It was found that the Fe{sup III-}O bond, while less covalent, is stronger than the FeIII-S bond. This dominantly reflects the larger ionic contribution to the Fe{sup III-}O bond. The H-bonding energy (for three H-bonds) was estimated to be -25 kcal/mol for the oxo as compared to -12 kcal/mol for the sulfide ligand. This difference is attributed to the larger charge density on the oxo ligand resulting from the lower covalency of the Fe-O bond. These results were extended to consider an Fe{sup IV-}O complex with the same ligand environment. It was found that hydrogen bonding to Fe{sup IV-}O is less energetically favorable than that to Fe{sup III-}O, which reflects the highly covalent nature of the Fe{sup IV-}O bond.

  3. Growth of an Ultrathin Zirconia Film on Pt3Zr Examined by High-Resolution X-ray Photoelectron Spectroscopy, Temperature-Programmed Desorption, Scanning Tunneling Microscopy, and Density Functional Theory.

    Science.gov (United States)

    Li, Hao; Choi, Joong-Il Jake; Mayr-Schmölzer, Wernfried; Weilach, Christian; Rameshan, Christoph; Mittendorfer, Florian; Redinger, Josef; Schmid, Michael; Rupprechter, Günther

    2015-02-05

    Ultrathin (∼3 Å) zirconium oxide films were grown on a single-crystalline Pt 3 Zr(0001) substrate by oxidation in 1 × 10 -7 mbar of O 2 at 673 K, followed by annealing at temperatures up to 1023 K. The ZrO 2 films are intended to serve as model supports for reforming catalysts and fuel cell anodes. The atomic and electronic structure and composition of the ZrO 2 films were determined by synchrotron-based high-resolution X-ray photoelectron spectroscopy (HR-XPS) (including depth profiling), low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and density functional theory (DFT) calculations. Oxidation mainly leads to ultrathin trilayer (O-Zr-O) films on the alloy; only a small area fraction (10-15%) is covered by ZrO 2 clusters (thickness ∼0.5-10 nm). The amount of clusters decreases with increasing annealing temperature. Temperature-programmed desorption (TPD) of CO was utilized to confirm complete coverage of the Pt 3 Zr substrate by ZrO 2 , that is, formation of a closed oxide overlayer. Experiments and DFT calculations show that the core level shifts of Zr in the trilayer ZrO 2 films are between those of metallic Zr and thick (bulklike) ZrO 2 . Therefore, the assignment of such XPS core level shifts to substoichiometric ZrO x is not necessarily correct, because these XPS signals may equally well arise from ultrathin ZrO 2 films or metal/ZrO 2 interfaces. Furthermore, our results indicate that the common approach of calculating core level shifts by DFT including final-state effects should be taken with care for thicker insulating films, clusters, and bulk insulators.

  4. NMR spectroscopy

    International Nuclear Information System (INIS)

    Gruenert, J.

    1989-01-01

    The book reviews the applications of NMR-spectroscopy in medicine and biology. The first chapter of about 40 pages summarizes the history of development and explains the chemical and physical fundamentals of this new and non-invasive method in an easily comprehensible manner. The other chapters summarize diagnostic results obtained with this method in organs and tissues, so that the reader will find a systematic overview of the available findings obtained in the various organ systems. It must be noted, however, that ongoing research work and new insight quite naturally will necessitate corrections to be done, as is the case here with some biochemical interpretations which would need adjustment to latest research results. NMR-spectroscopy is able to measure very fine energy differences on the molecular level, and thus offers insight into metabolic processes, with the advantage that there is no need of applying ionizing radiation in order to qualitatively or quantitatively analyse the metabolic processes in the various organ systems. (orig./DG) With 40 figs., 4 tabs [de

  5. Hadron spectroscopy

    International Nuclear Information System (INIS)

    Igi, K.

    1979-01-01

    This paper is related to mini-rapporteur talk on baryonium spectroscopy. First of all, the models of baryonium, namely the diquark model, the string picture, the linear baryonium and the bag model, are described. All of these models so far discussed are highly suggestive. In this paper, discussions are confined to the spectroscopy of the string and the bag models. Because of the color degree of freedom, the bag model has mock diquonium and mock mesonium besides true baryonium. It might be possible that the string model takes into account only a part of them. The constraints among baryonium, baryon and boson trajectories using duality and unitarity were proposed as a guide for classifying various spectra. Inequalities were derived as the modest and reliable constraints on baryonium intercepts from baryon and boson intercepts by imposing unitarity and Regge behaviors on scattering amplitudes. As a consequence of residue factorization and duality, the baryonium slopes were derived. The spin of S (1936) was also obtained. The baryonium containing s or c quarks can also be studied. Topics such as the EXD patterns of baryons, linear baryons, linear Regge trajectories for all Q-anti Q families, and the Al and two Q mesons, are presented in this paper. Comments on di-baryon are described. (Kato, T.)

  6. Dark spectroscopy at lepton colliders

    Science.gov (United States)

    Hochberg, Yonit; Kuflik, Eric; Murayama, Hitoshi

    2018-03-01

    Rich and complex dark sectors are abundant in particle physics theories. Here, we propose performing spectroscopy of the mass structure of dark sectors via mono-photon searches at lepton colliders. The energy of the mono-photon tracks the invariant mass of the invisible system it recoils against, which enables studying the resonance structure of the dark sector. We demonstrate this idea with several well-motivated models of dark sectors. Such spectroscopy measurements could potentially be performed at Belle II, BES-III and future low-energy lepton colliders.

  7. Time-resolved ESR spectroscopy

    International Nuclear Information System (INIS)

    Beckert, D.

    1986-06-01

    The time-resolved ESR spectroscopy is one of the modern methods in radiospectroscopy and plays an important role in solving various problems in chemistry and biology. Proceeding from the basic ideas of time-resolved ESR spectroscopy the experimental equipment is described generally including the equipment developed at the Central Institute of Isotope and Radiation Research. The experimental methods applied to the investigation of effects of chemically induced magnetic polarization of electrons and to kinetic studies of free radicals in polymer systems are presented. The theory of radical pair mechanism is discussed and theoretical expressions are summarized in a computer code to compute the theoretical polarization for each pair of the radicals

  8. Chaotic spectroscopy

    International Nuclear Information System (INIS)

    Doron, E.; Smilanski, U.

    1991-11-01

    We discuss the spectra of quantized chaotic billiards from the point of view of scattering theory. We show that the spectral and resonance density functions both fluctuate about a common mean. A semiclassical treatment explains this in terms of classical scattering trajectories and periodic orbits of the poincare scattering map. This formalism is used to interpret recent experiments where the spectra of chaotic cavities where measured by microwave scattering. (author)

  9. Moessbauer spectroscopy

    International Nuclear Information System (INIS)

    Zemcik, T.

    1984-01-01

    The emission and absorption of photons taking place without changes in the frequency spectrum of the crystal lattice are known as the Moessbauer effect. It takes place in the low energy levels of heavy nuclei in solid lattices at low temperatures. On the basis of the hyperfine structure of Moessbauer spectra the notions are explained of isomer shift, quadrupole splitting and magnetic splitting. The principle and function are explained of Moessbauer spectrometers and the methods of graphical processing of spectra, also the use of the least square fit. Moessbauer spectroscopy is nondestructive, highly sensitive and selective and makes structural resolution possible. It is used for quantitative and qualitative analysis of compounds. Examples are given of the use of this method for mineralogical and crystallo-chemical analysis of lunar minerals and rocks, for analysis of corrosion products of iron and for phase analysis of alloys. (M.D.)

  10. Photoelectron spectroscopy

    International Nuclear Information System (INIS)

    Shirley, D.A.

    1976-01-01

    Research activities in photoelectron spectroscopy at Lawrence Radiation Laboratory during 1976 are described. Topics covered include: the orientation of CO on Pt(III) and Ni(III) surfaces from angle-resolved photoemission; photoemission from CO on Pt(III) in the range 40 eV less than or equal to dirac constant ω less than or equal to 150 eV; photoemission studies of electron states at clean surfaces using synchrotron radiation; angle and energy dependent photoemission studies of plasmon loss structure in Al and In; d-orbital directed photoemission from copper; interpretation of angle-resolved x-ray photoemission from valence bands; atomic cross-section effects in soft x-ray photoemission from Ag, Au, and Pt valence bands; x-ray photoelectron spectroscopic studies of the electronic structure of transition metal difluorides; x-ray photoemission investigation of the density of states of B'-NiAl; the electronic structure of SrTiO 3 and some simple related oxides; fluorescence lifetime measurements of np 5 (n+1)S' states in krypton and xenon; Zeeman beats in the resonance fluorescence of the 3P 1 , states in krypton and xenon; lifetime measurements of rare-gas dimers; configuration interaction effects in the atomic photoelectron spectra of Ba, Sm, Eu, and Yb; glow discharge lamps as electron sources for electron impact excitation; electron impact excitation of electron correlation states in Ca, Sr, and Ba; photoelectron spectroscopy of atomic and molecular bismuth; relativistic effects in the uv photoelectron spectra of group VI diatomic molecules; and relative gas-phase acidities and basicities from a proton potential model

  11. Group theory for chemists fundamental theory and applications

    CERN Document Server

    Molloy, K C

    2010-01-01

    The basics of group theory and its applications to themes such as the analysis of vibrational spectra and molecular orbital theory are essential knowledge for the undergraduate student of inorganic chemistry. The second edition of Group Theory for Chemists uses diagrams and problem-solving to help students test and improve their understanding, including a new section on the application of group theory to electronic spectroscopy.Part one covers the essentials of symmetry and group theory, including symmetry, point groups and representations. Part two deals with the application of group theory t

  12. Theory and computational science

    International Nuclear Information System (INIS)

    Durham, P.

    1985-01-01

    The theoretical and computational science carried out at the Daresbury Laboratory in 1984/5 is detailed in the Appendix to the Daresbury Annual Report. The Theory, Computational Science and Applications Groups, provide support work for the experimental projects conducted at Daresbury. Use of the FPS-164 processor is also described. (U.K.)

  13. Femtosecond Broadband Stimulated Raman Spectroscopy

    International Nuclear Information System (INIS)

    Lee, Soo-Y; Yoon, Sagwoon; Mathies, Richard A

    2006-01-01

    Femtosecond broadband stimulated Raman spectroscopy (FSRS) is a new technique where a narrow bandwidth picosecond Raman pump pulse and a red-shifted broadband femtosecond Stokes probe pulse (with or without time delay between the pulses) act on a sample to produce a high resolution Raman gain spectrum with high efficiency and speed, free from fluorescence background interference. It can reveal vibrational structural information and dynamics of stationary or transient states. Here, the quantum picture for femtosecond broadband stimulated Raman spectroscopy (FSRS) is used to develop the semiclassical coupled wave theory of the phenomenon and to derive an expression for the measurable Raman gain in FSRS. The semiclassical theory is applied to study the dependence of lineshapes in FSRS on the pump-probe time delay and to deduce vibrational dephasing times in cyclohexane in the ground state

  14. Southwestern Institute of Physics annual report (2000)

    International Nuclear Information System (INIS)

    2001-01-01

    The research results and engineering progress of SWIP (Southwestern Institute of Physics) during the year of 2000 was summarized in this annual report. The contents divided into five parts: 1. tokamak experimental diagnoses and tokamak engineering; 2. fusion reactor and fusion reactor materials; 3. plasma theory and calculation; 4. technique development and application; 5. appendix 31 theses and presented in this report

  15. Photoelectron spectroscopy principles and applications

    CERN Document Server

    Hüfner, Stefan

    1995-01-01

    Photoelectron Spectroscopy presents an up-to-date introduction to the field by treating comprehensively the electronic structures of atoms, molecules, solids and surfaces Brief descriptions are given of inverse photoemission, spin-polarized photoemission and photoelectron diffraction Experimental aspects are considered throughout the book, and the results are carefully interpreted by theory A wealth of measured data is presented in the form of tables for easy use by experimentalists

  16. Feedback System Theory

    Science.gov (United States)

    1978-11-01

    R 2. GOVT A $ SION NO. 3 RIEqLPýIVT’S.;TALOG NUMBER r/ 4. TITLE (and wbiFflT, -L M4 1 , FEEDBACK SYSTEM THEORY ~r Inter in- 6. PERFORMING ORG. REPORT...ANNUAL REPORT FEEDBACK SYSTEM THEORY AFOSR GRANT NO. 76-2946B Air Force Office of Scientific Research for year ending October 31, 1978 79 02 08 L|I...re less stringent than in other synthesis techniques which cannot handle significant parameter uncertainty. _I FEEDBACK SYSTEM THEORY 1. Introduction

  17. SIMP spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Hochberg, Yonit [Ernest Orlando Lawrence Berkeley National Laboratory, University of California,Berkeley, CA 94720 (United States); Department of Physics, University of California,Berkeley, CA 94720 (United States); Kuflik, Eric [Department of Physics, LEPP, Cornell University,Ithaca NY 14853 (United States); Murayama, Hitoshi [Ernest Orlando Lawrence Berkeley National Laboratory, University of California,Berkeley, CA 94720 (United States); Department of Physics, University of California,Berkeley, CA 94720 (United States); Kavli Institute for the Physics and Mathematics of the Universe (WPI),University of Tokyo Institutes for Advanced Study, University of Tokyo,Kashiwa 277-8583 (Japan); Center for Japanese Studies, University of California,Berkeley, CA 94720 (United States)

    2016-05-16

    We study the interactions between strongly interacting massive particle dark matter and the Standard Model via a massive vector boson that is kinetically mixed with the hypercharge gauge boson. The relic abundance is set by 3→2 self-interactions of the dark matter, while the interactions with the vector mediator enable kinetic equilibrium between the dark and visible sectors. We show that a wide range of parameters is phenomenologically viable and can be probed in various ways. Astrophysical and cosmological constraints are evaded due to the p-wave nature of dark matter annihilation into visible particles, while direct detection methods using electron recoils can be sensitive to parts of the parameter space. In addition, we propose performing spectroscopy of the strongly coupled dark sector at e{sup +}e{sup −} colliders, where the energy of a mono-photon can track the resonance structure of the dark sector. Alternatively, some resonances may decay back into Standard Model leptons or jets, realizing ‘hidden valley’ phenomenology at the LHC and ILC in a concrete fashion.

  18. SIMP spectroscopy

    International Nuclear Information System (INIS)

    Hochberg, Yonit; Kuflik, Eric; Murayama, Hitoshi

    2016-01-01

    We study the interactions between strongly interacting massive particle dark matter and the Standard Model via a massive vector boson that is kinetically mixed with the hypercharge gauge boson. The relic abundance is set by 3→2 self-interactions of the dark matter, while the interactions with the vector mediator enable kinetic equilibrium between the dark and visible sectors. We show that a wide range of parameters is phenomenologically viable and can be probed in various ways. Astrophysical and cosmological constraints are evaded due to the p-wave nature of dark matter annihilation into visible particles, while direct detection methods using electron recoils can be sensitive to parts of the parameter space. In addition, we propose performing spectroscopy of the strongly coupled dark sector at e + e − colliders, where the energy of a mono-photon can track the resonance structure of the dark sector. Alternatively, some resonances may decay back into Standard Model leptons or jets, realizing ‘hidden valley’ phenomenology at the LHC and ILC in a concrete fashion.

  19. Planetary spectroscopy

    International Nuclear Information System (INIS)

    Fink, U.

    1988-01-01

    The main goal of the research is charge coupled device (CCD) spectroscopic and imaging studies of the solar system in support of spacecraft investigations. Studies include the physical behavior of comets, the atmosphere of the gaseous planets, and the solid surfaces of satellites and asteroids. The major observing program consisted of approximately 50 nights of photometry of Comet Halley in order to resolve the controversy over this comet's rotation period. This data is presently being analyzed. Additional observing projects included the spectroscopic occultation of Charon by Pluto, reflection spectroscopy of Mercury, and a spectrum of the satellite Oberon. Mercury data does not corroborate the Fe(++) absorption feature reported by McCord and Clark at 8800 A but instead potentially shows a weaker feature at longer wavelengths. This position is in much closer accord with expectations for Mercury since a band center near 8800 A implies too little Fe(++) on Mercury, especially if band shifts with temperature are considered. The Pluto project proved that the deep methane absorptions visible in their combined specta are due soley to Pluto with Charon showing a flat and featureless spectrum. It appears that if Charon ever contained a substantial methane component, the satellite's low surface gravity could not hold it and the methane evaporated and escaped

  20. Intermolecular spectroscopy

    International Nuclear Information System (INIS)

    Gelbart, W.M.

    1980-01-01

    In this article some of the theoretical background is presented for the following papers on 'Intermolecular Spectroscopy and Dynamical Properties of Dense Systems'. In Section 1 we outline a simple semi-classical description of the interaction between optical radiation and matter. The motion of a many-body polarizability is introduced; limiting forms of this complicated quantity lead to the familiar cases of light scattering spectra. In Section 2 we consider the linear response approximation, and the equation of motion for the many-body density matrix is solved to first order in the matter-radiation interaction. The often quoted fluctuation-dissipation theorem and the time-dependent, equilibrium correlation functions are discussed. Section 3 treats the problem of the local field. In Section 4 we consider the special case of collision-induced light scattering by atomic fluids in the low-density limit. This allows us to focus on determining the interaction polarizability for simple gases. Finally, in Section 5 we distinguish between collision-induced and multiple light scattering, and discuss the double-light-scattering analyses which provide new information about critical and thermodynamically unstable fluids. (KBE)

  1. Astronomical Spectroscopy for Amateurs

    CERN Document Server

    Harrison, Ken M

    2011-01-01

    Astronomical Spectroscopy for Amateurs is a complete guide for amateur astronomers who are looking for a new challenge beyond astrophotography. The book provides a brief overview of the history and development of the spectroscope, then a short introduction to the theory of stellar spectra, including details on the necessary reference spectra required for instrument testing and spectral comparison. The various types of spectroscopes available to the amateur are then described. Later sections cover all aspects of setting up and using various types of commercially available and home-built spectroscopes, starting with basic transmission gratings and going through more complex models, all the way to the sophisticated Littrow design. The final part of the text is about practical spectroscope design and construction. This book uniquely brings together a collection of observing, analyzing, and processing hints and tips that will allow the amateur to build skills in preparing scientifically acceptable spectra data. It...

  2. Inertial fusion research. Annual technical report, 1982

    International Nuclear Information System (INIS)

    Solomon, D.E.; Loughry, B.W.; Terry, N.C.

    1982-01-01

    This report is presented in three chapters: (1) experimental work, (2) target technology, and (3) theory and computation. The experimental work was on the following: (1) transport in spherical geometry, (2) cryogenic implosions, (3) x-ray spectroscopy, and (4) lasers and diagnostics. Target studies were conducted on glass shells, radiography, cryogenics, and fabrication

  3. Neutron resonance spectroscopy

    International Nuclear Information System (INIS)

    Gunsing, F.

    2005-06-01

    The present document has been written in order to obtain the diploma 'Habilitation a Diriger des Recherches'. Since this diploma is indispensable to supervise thesis students, I had the intention to write a document that can be useful for someone starting in the field of neutron resonance spectroscopy. Although the here described topics are already described elsewhere, and often in more detail, it seemed useful to have most of the relevant information in a single document. A general introduction places the topic of neutron-nucleus interaction in a nuclear physics context. The large variations of several orders of magnitude in neutron-induced reaction cross sections are explained in terms of nuclear level excitations. The random character of the resonances make nuclear model calculation predictions impossible. Then several fields in physics where neutron-induced reactions are important and to which I have contributed in some way or another, are mentioned in a first synthetic chapter. They concern topics like parity nonconservation in certain neutron resonances, stellar nucleosynthesis by neutron capture, and data for nuclear energy applications. The latter item is especially important for the transmutation of nuclear waste and for alternative fuel cycles. Nuclear data libraries are also briefly mentioned. A second chapter details the R-matrix theory. This formalism is the foundation of the description of the neutron-nucleus interaction and is present in all fields of neutron resonance spectroscopy. (author)

  4. Neutron resonance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Gunsing, F

    2005-06-15

    The present document has been written in order to obtain the diploma 'Habilitation a Diriger des Recherches'. Since this diploma is indispensable to supervise thesis students, I had the intention to write a document that can be useful for someone starting in the field of neutron resonance spectroscopy. Although the here described topics are already described elsewhere, and often in more detail, it seemed useful to have most of the relevant information in a single document. A general introduction places the topic of neutron-nucleus interaction in a nuclear physics context. The large variations of several orders of magnitude in neutron-induced reaction cross sections are explained in terms of nuclear level excitations. The random character of the resonances make nuclear model calculation predictions impossible. Then several fields in physics where neutron-induced reactions are important and to which I have contributed in some way or another, are mentioned in a first synthetic chapter. They concern topics like parity nonconservation in certain neutron resonances, stellar nucleosynthesis by neutron capture, and data for nuclear energy applications. The latter item is especially important for the transmutation of nuclear waste and for alternative fuel cycles. Nuclear data libraries are also briefly mentioned. A second chapter details the R-matrix theory. This formalism is the foundation of the description of the neutron-nucleus interaction and is present in all fields of neutron resonance spectroscopy. (author)

  5. A new Density Functional Theory (DFT) based method for supporting the assignment of vibrational signatures of mannan and cellulose—Analysis of palm kernel cake hydrolysis by ATR-FT-IR spectroscopy as a case study

    DEFF Research Database (Denmark)

    Barsberg, Søren Talbro; Sanadi, Anand Ramesh; Jørgensen, Henning

    2011-01-01

    Attenuated Total Reflectance (ATR) FT-IR spectroscopy gives in situ information on molecular concentration, organization and interactions in plant cell walls. We demonstrate its potential for further developments by a case study which combines ATR-FT-IR spectroscopy with a recently published DFT...... a decreasing degree of polymerization to be a plausible cause, although others may interfere. Keywords: Cellulose; Mannan; FT-IR; DFT; Molecular modelling; Palm kernel...

  6. Annual report 1992 of the Tandem Accelerator Center, University of Tsukuba

    International Nuclear Information System (INIS)

    1993-10-01

    This annual report includes the research activities and the technical developments carried out at the Tandem Accelerator Center in University of Tsukuba for the period from April 1992 to March 1993. New experimental investigations were made on (1) nuclear spectroscopy was initiated by a new γ ray spectrometer; (2) polarization phenomena in nuclear reactions; (3) the application of energetic heavy ions to solid state physics; (4) the behavior of self interstitial atoms and its migration mechanism in Mo metal (5) the studies on electronic conduction of metal oxides and bronzes by NMR; (6) Moessbauer studies on Fe-Cr alloy and the RBS analysis of YBCO superconductor films; and (7) a new field was challenged on the micro cluster physics. Nuclear collective motion and the relativistic mean-field theory is also included in this report. (J.P.N.)

  7. Auger electron spectroscopy, ionization loss spectroscopy, appearance potential spectroscopy

    International Nuclear Information System (INIS)

    Riwan, R.

    1973-01-01

    The spectroscopy of surfaces using an incident electron beam is studied. The fundamental mechanisms are discussed together with the parameters involved in Auger emission: excitation of the atom, de-excitation by electron emission, and the migration of electrons towards the surface and their ejection. Some examples of applications are given (surface structures, metallurgy, chemical information). Two new techniques for analyzing surfaces are studied: ionization spectroscopy, and appearance potential spectroscopy [fr

  8. 33rd Annual conference and the 23rd annual theoretical seminar of the South African Institute of Physics

    International Nuclear Information System (INIS)

    1988-01-01

    The 33rd annual conference and the 23rd annual theoretical seminar of the South African Institute of Physics was held from 4-8 July 1988 at Rhodes University, Grahamstown. This publication contains only the abstracts of seminars delivered on the conference. The topics that were covered include the various facets of physics such as solid state physics, nuclear and particle physics, optics and spectroscopy, solar-terrestrial physics, eduction, and applied and industrial physics

  9. 31st Annual conference and the 21st annual theoretical seminar of the South African Institute of Physics

    International Nuclear Information System (INIS)

    1986-01-01

    The 31st annual conference and the 21st annual theoretical seminar of the South African Institute of Physics was held from 7-11 July 1986 at the Rand Afrikaans University, Johannesburg. This publication contains only the abstracts of seminars delivered on the conference. The topics that were covered include the various facets of physics such as solid state physics, nuclear and particle physics, optics and spectroscopy, solar-terrestrial physics, education, and applied and industrial physics

  10. 32nd Annual conference and the 22nd annual theoretical seminar of the South African Institute of Physics

    International Nuclear Information System (INIS)

    1987-01-01

    The 32nd annual conference and the 22nd annual theoretical seminar of the South African Institute of Physics was held from 13-17 July 1987 at the University of Natal, Durban. This publication contains only the abstracts of seminars delivered on the conference. The topics that were covered include the various facets of physics such as solid state physics, nuclear and particle physics, optics and spectroscopy, solar-terrestrial physics, education, and applied and industial physics

  11. Annual report 1973

    International Nuclear Information System (INIS)

    1973-01-01

    The GKSS scientific annual report summarizes the problems and results of the research and development projects of 1973. In contrast to earlier annual reports, a comprehensive description of the research facilities is not included. The annual report was extended by the paragraph 'Financial Report 1973' in the chapter 'Development of Geesthacht Research Centre'. The financial report gives a survey of the financial transactions and the major operations of the year under review. (orig./AK) [de

  12. NUKEM annual report 1981

    International Nuclear Information System (INIS)

    The annual report of this important undertaking in the German nuclear industry informs about its structure, holdings and activities in 1981. The report of the management is followed by remarks on the annual statement of accounts (annual balance, profit-loss accounting) and the report of the Supervisory Board. In the annex the annual balance of NUKEM GmbH/HOBEG mbH as per December 31, 1981, and the profit-loss accounting of NUKEM GmbH/HOBEG mbH for the business year 1981 are presented. (UA) [de

  13. Annual Statistical Supplement, 2002

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2002 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  14. Annual Statistical Supplement, 2010

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2010 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  15. Annual Statistical Supplement, 2007

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2007 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  16. Annual Statistical Supplement, 2001

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2001 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  17. Annual Statistical Supplement, 2016

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2016 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  18. Annual Statistical Supplement, 2011

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2011 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  19. Annual Statistical Supplement, 2005

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2005 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  20. Annual Statistical Supplement, 2015

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2015 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  1. Annual Statistical Supplement, 2003

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2003 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  2. Annual Statistical Supplement, 2017

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2017 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  3. Annual Statistical Supplement, 2008

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2008 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  4. Annual Statistical Supplement, 2014

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2014 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  5. Annual Statistical Supplement, 2004

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2004 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  6. Annual Statistical Supplement, 2000

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2000 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  7. Annual Statistical Supplement, 2009

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2009 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  8. Annual Statistical Supplement, 2006

    Data.gov (United States)

    Social Security Administration — The Annual Statistical Supplement, 2006 includes the most comprehensive data available on the Social Security and Supplemental Security Income programs. More than...

  9. Annual Report 2000

    International Nuclear Information System (INIS)

    2000-01-01

    The Annual Report 2000 of the Technological Research Direction at the National Institute of Nuclear Research (ININ) of Mexico presents its activities during year 2000. It is described a work plan and budget for the exercise in 2001. The projects, services and work programs of those different management offices adscripted to this Direction were revised and evaluated. The Technological Innovation Management office is formed by two departments, the one of Control and the one Evaluation and Linking. The projects which form the Management office comprise: Neutron activation analysis, Environmental radiation surveillance, gamma spectroscopy, archaeometry, nuclear application studies and support to priority projects. The Radiological Safety management office provides internal and external services in matter of radiation protection and radioactive waste negotiation to fulfil with the applicable standardization. This management office realizes the link function with the National Commission of Nuclear Safety and Safeguards (CNSNS) as for the licenses, authorizations and permissions for nuclear and radioactive facilities and for those activities which are involucrated with the use of radioactive material and devices generators of ionizing radiation in the National Institute of Nuclear Research. The Nuclear Technology management office is composed of two departments: Chemical Analysis wherever analytical studies are realized to fulfil with national standards and international codes to providing services at different enterprises and the Reactor wherever an aging negotiation program is established for him (thirty operation years) which allows to mitigate or to correct those effects by aging in facilities. The Health Nuclear applications management office consists of two departments: Metrology which obtains the authorization from the Commerce and Industrial Fomentation Secretary (SECOFI) of the national standards of beta particles, neutrons and coincidences, as well as the

  10. Handbook of Applied Solid State Spectroscopy

    CERN Document Server

    Vij, D. R

    2006-01-01

    Solid-State spectroscopy is a burgeoning field with applications in many branches of science, including physics, chemistry, biosciences, surface science, and materials science. Handbook of Applied Solid-State Spectroscopy brings together in one volume information about various spectroscopic techniques that is currently scattered in the literature of these disciplines. This concise yet comprehensive volume covers theory and applications of a broad range of spectroscopies, including NMR, NQR, EPR/ESR, ENDOR, scanning tunneling, acoustic resonance, FTIR, auger electron emission, x-ray photoelectron emission, luminescence, and optical polarization, and more. Emphasis is placed on fundamentals and current methods and procedures, together with the latest applications and developments in the field.

  11. Laser excited nonresonant fluorescence spectroscopy. Second annual progress report

    International Nuclear Information System (INIS)

    Gelbwachs, J.A.; Frueholz, R.P.

    1980-01-01

    The relative populations of numerous tin levels populated by collisional energy transfer from an initially laser pumped level were obtained. These populations yield information concerning the relative rates of energy transfer for the various buffer gases studied. The results indicated two distinct energy transfer behaviors. First, for certain tin levels diatomic collision partners produce populations nearly two orders of magnitude higher than when rare gases are present. This behavior is attributed to the effects of near-resonant energy transfer pathways for the E → V/R and V/R → E processes found in the diatomic collision partners. Second, for other tin levels, diatomics and rare gases transfer population approximately at the same rates and more efficiently than in the former case. For these levels the near-resonant pathways can be obscured by means of a more effective energy transfer channel common to both diatomics and rare gases such as by curve crossing mechanisms

  12. CSIR Annual report 1965

    CSIR Research Space (South Africa)

    CSIR

    1965-01-01

    Full Text Available stream_source_info Annual Report_ 1965.pdf.txt stream_content_type text/plain stream_size 48 Content-Encoding ISO-8859-1 stream_name Annual Report_ 1965.pdf.txt Content-Type text/plain; charset=ISO-8859-1 ...

  13. CSIR Annual report 1992

    CSIR Research Space (South Africa)

    CSIR

    1992-01-01

    Full Text Available stream_source_info Annual Report_ 1992.pdf.txt stream_content_type text/plain stream_size 39 Content-Encoding ISO-8859-1 stream_name Annual Report_ 1992.pdf.txt Content-Type text/plain; charset=ISO-8859-1 ...

  14. CSIR Annual report 1979

    CSIR Research Space (South Africa)

    CSIR

    1979-01-01

    Full Text Available stream_source_info CSIR Annual report_1979.pdf.txt stream_content_type text/plain stream_size 86 Content-Encoding ISO-8859-1 stream_name CSIR Annual report_1979.pdf.txt Content-Type text/plain; charset=ISO-8859-1 ...

  15. CSIR Annual report 1976

    CSIR Research Space (South Africa)

    CSIR

    1976-01-01

    Full Text Available stream_source_info Annual Report_1976.pdf.txt stream_content_type text/plain stream_size 75 Content-Encoding ISO-8859-1 stream_name Annual Report_1976.pdf.txt Content-Type text/plain; charset=ISO-8859-1 ...

  16. CSIR Annual report 1978

    CSIR Research Space (South Africa)

    CSIR

    1978-01-01

    Full Text Available stream_source_info Annual Report_1978.pdf.txt stream_content_type text/plain stream_size 78 Content-Encoding ISO-8859-1 stream_name Annual Report_1978.pdf.txt Content-Type text/plain; charset=ISO-8859-1 ...

  17. CSIR Annual report 1991

    CSIR Research Space (South Africa)

    CSIR

    1991-01-01

    Full Text Available stream_source_info Annual Report_ 1991.pdf.txt stream_content_type text/plain stream_size 40 Content-Encoding ISO-8859-1 stream_name Annual Report_ 1991.pdf.txt Content-Type text/plain; charset=ISO-8859-1 ...

  18. Annual Partnership Report, 2016

    Science.gov (United States)

    Wyoming Community College Commission, 2016

    2016-01-01

    The "Annual Partnership Report" catalogs partnerships that Wyoming community colleges established and maintained for each fiscal year. This partnership report fulfills statutory reporting requirement W.S. 21-18-202(e)(iv) which mandates the development of annual reports to the legislature on the outcomes of partnerships between colleges…

  19. Annual Report 1997

    Energy Technology Data Exchange (ETDEWEB)

    Golnik, N.; Mika, J.R.; Wieteska, K. [eds.

    1998-12-31

    This Annual Report of the Institute of Atomic Energy describes the results of the research works carried out at the Institute at 1997. As in the preceding years the authors of the individual scientific reports published in this Annual Report are fully responsible for their content and layout. The Report contains the information on other activities of the Institute as well. (author)

  20. Annual Energy Review, 2008

    Energy Technology Data Exchange (ETDEWEB)

    None

    2009-06-01

    The Annual Energy Review (AER) is the Energy Information Administration's (EIA) primary report of annual historical energy statistics. For many series, data begin with the year 1949. Included are statistics on total energy production, consumption, trade, and energy prices; overviews of petroleum, natural gas, coal, electricity, nuclear energy, renewable energy, and international energy; financial and environment indicators; and data unit conversions.

  1. Natural gas annual 1991

    International Nuclear Information System (INIS)

    1993-01-01

    The Natural Gas Annual 1991 provides information on the supply and disposition of natural gas to a wide audience including industry, consumers Federal and State agencies, and education institutions. This report, the Natural Gas Annual 1991 Supplement: Company Profiles, presents a detailed profile of selected companies

  2. Annual Report 2001

    International Nuclear Information System (INIS)

    Swiboda, G.

    2002-01-01

    This Annual Report of the Institute of Atomic Energy describes the results of the research works carried out at the Institute at 2001. As in the preceding years the authors of the individual scientific reports published in this Annual Report are fully responsible for their content and layout. The Report contains the information on other activities of the Institute as well. (author)

  3. Annual report to Congress

    International Nuclear Information System (INIS)

    1987-01-01

    This is the ninth Annual Report to Congress of the United States Department of Energy. It covers the activities of all elements of the Department except the independent Federal Regulatory Commission, which issues its own annual report. 88 refs., 43 tabs

  4. Annual Report 1997

    International Nuclear Information System (INIS)

    Golnik, N.; Mika, J.R.; Wieteska, K.

    1998-01-01

    This Annual Report of the Institute of Atomic Energy describes the results of the research works carried out at the Institute at 1997. As in the preceding years the authors of the individual scientific reports published in this Annual Report are fully responsible for their content and layout. The Report contains the information on other activities of the Institute as well. (author)

  5. Annual Report 1997

    Energy Technology Data Exchange (ETDEWEB)

    Golnik, N; Mika, J R; Wieteska, K [eds.

    1999-12-31

    This Annual Report of the Institute of Atomic Energy describes the results of the research works carried out at the Institute at 1997. As in the preceding years the authors of the individual scientific reports published in this Annual Report are fully responsible for their content and layout. The Report contains the information on other activities of the Institute as well. (author)

  6. Annual report of the Tandem Accelerator Center, University of Tsukuba

    International Nuclear Information System (INIS)

    Furuno, K.; Shima, K.; Komatsubara, T.

    1992-09-01

    This annual report includes the research activities and the technical developments carried out at the Tandem Accelerator Center in University of Tsukuba for the period from April 1991 to March 1992. Research activities covered the following subjects. Experimental investigations were made on 1) nuclear spectroscopy of high-spin rotational states and high-spin isomers in odd-odd nuclei, anomalous Fermi-coupling constant in the β decay of 35 Ar and the search for new isotopes around the mass number 90; 2) polarization phenomena in nuclear reactions; 3) the application of energetic heavy ions to solid state physics; 4) the properties of defects in metal produced by proton irradiation; 5) the magnetic properties of LiVO 2 by NMR; 6) off line Moessbauer studies; and 7) the mechanism of micro-cluster formation at the surface of material by heavy-ion bombardment. Theoretical work pertinent to the nuclear collective motion and the relativistic mean-field theory is also included in this report. (J.P.N.)

  7. Annual report 1984

    International Nuclear Information System (INIS)

    Fifield, L.K.

    The research program reported is in the following areas: nuclei far from stability, nuclear reactions and scattering, coulomb excitatio discrete gamma-ray spectroscopy, fission and fusion studies, hyperf interaction studies, beta decay, atomic collisions in solids and mass spectroscopy. Research equipment includes the 14UD accelerato and SHEBA - the superconducting heavy-ion booster accelerator

  8. Analytical applications of spectroscopy

    International Nuclear Information System (INIS)

    Creaser, C.S.

    1988-01-01

    This book provides an up to date overview of recent developments in analytical spectroscopy, with a particular emphasis on the common themes of chromatography - spectroscopy combinations, Fourier transform methods, and data handling techniques, which have played an increasingly important part in the development of all spectroscopic techniques. The book contains papers originally presented at a conference entitled 'Spectroscopy Across The Spectrum' held jointly with the first 'International Near Infrared Spectroscopy Conference' at the University of East Anglia, Norwich, UK, in July 1987, which have been edited and rearranged with some additional material. Each section includes reviews of key areas of current research as well as short reports of new developments. The fields covered are: Near Infrared Spectroscopy; Infrared Spectroscopy; Mass Spectroscopy; NMR Spectroscopy; Atomic and UV/Visible Spectroscopy; Chemometrics and Data Analysis. (author)

  9. Institut fuer Kernchemie, Univ. Mainz. Annual report 1983

    International Nuclear Information System (INIS)

    Weber, M.

    1984-01-01

    This annual report contains extended abstracts about the work performed at the named institute together with a list of publications and speeches. The work concern fast chemical separations, the detection of short-lived nuclides, mass separations, nuclear spectroscopy, nuclear fission, heavy ion research, superheavy elements, radionuclide ecology, and the operation of the TRIGA Mainz reactor. (HSI) [de

  10. Kernforschungsanlage Juelich, Institut fuer Kernphysik: Annual report 1983

    International Nuclear Information System (INIS)

    Baur, G.; Mayer-Boericke, C.; Schult, O.; Seyfarth, H.; Speth, J.; Turek, P.

    1984-04-01

    This annual report contains extended abstracts of the work performed at the named institute together with a list of publications. The abstracts deal with nuclear reactions, nuclear spectroscopy, atomic collisions, solar energy, and technical developments. See hints under the relevant topics. (HSI) [de

  11. KfA Institute of Nuclear Physics. Annual report 1987

    International Nuclear Information System (INIS)

    Gruemmer, F.; Kilian, K.; Schult, O.; Seyfarth, H.; Speth, J.; Turek, P.

    1988-04-01

    This annual report contains extended abstracts about the work performed at the named institute together with a list of publications and speeches. The work concerns nuclear reactions, nuclear spectroscopy, intermediate-energy physics, nuclear structure, developments of the isochronous cyclotron and the ISIS ion source, construction of spectrometers, detectors, and targets, computer development, counting electronics, and radiation protection. (HSI)

  12. 2. Semi-annual progress report 1980, no 17

    International Nuclear Information System (INIS)

    1981-01-01

    This semi-annual report deals with the experimental research carried out at the Departement de Recherche Fondamentale de Grenoble (fission, nuclear spectroscopy, heavy ion reactions, physical metallurgy, magnetism, organic molecules, theoretical chemistry, molecular physical chemistry, cellular biology, vegetal biology) [fr

  13. 2012 ELECTRONIC SPECTROSCOPY & DYNAMICS GORDON RESEARCH CONFERENCE, JULY 22-27, 2012

    Energy Technology Data Exchange (ETDEWEB)

    Kohler, Bern

    2012-07-27

    Topics covered in this GRC include high-resolution spectroscopy, coherent electronic energy transport in biology, excited state theory and dynamics, excitonics, electronic spectroscopy of cold and ultracold molecules, and the spectroscopy of nanostructures. Several sessions will highlight innovative techniques such as time-resolved x-ray spectroscopy, frequency combs, and liquid microjet photoelectron spectroscopy that have forged stimulating new connections between gas-phase and condensed-phase work.

  14. Adaptive Motivation Theory.

    Science.gov (United States)

    1982-02-01

    concept of motivation at all. Nuttin (1973) placed -5- Landy: ONR Annual Report certain hedonistic overtones on White’s principle of effectance motivation...deficiencies of motivation theories become particularly apparent in dealing with the issue of boredom . Tn terms of objective reality, it would seem...with expcsure to a c nstant stimulus set, we might justifiably conclude that there is a regular sequence which characterizes the appearance of boredom

  15. NIRE annual report 1999

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1999-07-01

    The National Institute for Resources and Environment (NIRE) has a R & D concept of 'ecotechnology' that aims to protect the environment from degradation whilst promoting sustainable development. This annual report presents summaries of 32 recent research efforts.

  16. ASIST 2002 annual meeting

    CERN Multimedia

    Peek, R

    2003-01-01

    Review of discussions and presentations at the American Society for Information Science and Technology 2002 annual meeting. Topics covered included new models of scholarly publishing and the development of the semantic web (1 page).

  17. SIS - Annual Catch Limit

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The Annual Catch Limit (ACL) dataset within the Species Information System (SIS) contains information and data related to management reference points and catch data.

  18. Annual Adjustment Factors

    Data.gov (United States)

    Department of Housing and Urban Development — The Department of Housing and Urban Development establishes the rent adjustment factors - called Annual Adjustment Factors (AAFs) - on the basis of Consumer Price...

  19. 2002 Annual report: synthesis

    International Nuclear Information System (INIS)

    2003-01-01

    This synthesis of the Annual Report 2002 presents information of the main activities on the scope of the radiation protection and nuclear safety of the Nuclear Regulatory Authority (ARN) of the Argentina during 2002

  20. Annual report 1980

    International Nuclear Information System (INIS)

    1981-01-01

    This annual report contains a description of the named institute, the research programm, reports from the scientific establishments, a description of different cooperations, and a list of scientific publications. (HSI) [de

  1. 2010 Annual Report

    Energy Technology Data Exchange (ETDEWEB)

    None

    2010-01-01

    This annual report includes: an overview of Western; approaches for future hydropower and transmission service; major achievements in FY 2010; FY 2010 customer Integrated Resource Planning, or IRP, survey; and financial data.

  2. Annual report 1990

    International Nuclear Information System (INIS)

    Gaeggeler, H.W.; Lorenzen, R.

    1991-04-01

    This annual report of the chemistry laboratory gives an overview of research performed during 1990 in the field of geochemistry, trace analysis, aerosol chemistry, heavy elements, cement chemistry and analytical chemistry. figs., tabs., refs

  3. Scientific annual report 1980

    International Nuclear Information System (INIS)

    1981-01-01

    This annual report contains a collection of the abstracts of the publications concerning research and development in the named institute together with a bibliography about further publications, contributions to conferences and speeches. (HSI) [de

  4. Annual report - LNLS - 1990

    International Nuclear Information System (INIS)

    1990-01-01

    This is the 1990 Annual Report of the LNLS, the upcoming Brazilian Synchrotron Light Source. It discusses its projects, organization as well as the proposed experimental stations. It presents also a list of publications. (A.C.A.S.)

  5. Annual report 2005

    International Nuclear Information System (INIS)

    Toncik, M.

    2006-04-01

    In this Annual report the operating of the Slovak Environmental Agency in 2005 is reported. The structure of the Agency, mission, personnel structure, financing, monitoring of the environment, international cooperation and coordination of research programmes are reviewed

  6. Annual report 2002

    International Nuclear Information System (INIS)

    Toncik, M.

    2003-04-01

    In this Annual report the operating of the Slovak Environmental Agency in 2002 is reported. Structure of the Agency, mission, personnel structure, financing, monitoring of the environment, international cooperation and coordination of research programmes are reviewed

  7. Annual report 2004

    International Nuclear Information System (INIS)

    Toncik, M.

    2005-04-01

    In this Annual report the operating of the Slovak Environmental Agency in 2004 is reported. The structure of the Agency, mission, personnel structure, financing, monitoring of the environment, international cooperation and coordination of research programmes are reviewed

  8. Annual report 2003

    International Nuclear Information System (INIS)

    Toncik, M.

    2004-04-01

    In this Annual report the operating of the Slovak Environmental Agency in 2003 is reported. The structure of the Agency, mission, personnel structure, financing, monitoring of the environment, international cooperation and coordination of research programmes are reviewed

  9. Annual report 2006

    International Nuclear Information System (INIS)

    Anon

    2007-04-01

    In this Annual report the operating of the Slovak Environmental Agency in 2006 is reported. The structure of the Agency, mission, personnel structure, financing, monitoring of the environment, international cooperation and coordination of research programmes are reviewed

  10. Annual Report 1978

    International Nuclear Information System (INIS)

    1979-01-01

    The annual report gives the specific scientific results in the fields of nuclear and radiation physics, radiation chemistry, radiochemistry and data processing with a list of publications. (orig.) [de

  11. 2000 Annual report: synthesis

    International Nuclear Information System (INIS)

    2001-01-01

    This synthesis of the Annual Report 2000 present information of the main activities on the scope of the radiation protection and nuclear safety of the Nuclear Regulatory Authority (NRA) of the Argentina during 2000

  12. 2001 Annual report: synthesis

    International Nuclear Information System (INIS)

    2001-01-01

    This synthesis of the Annual Report 2001 presents information of the main activities on the scope of the radiation protection and nuclear safety of the Nuclear Regulatory Authority (ARN) of the Argentina during 2001

  13. Nuclear structure theory

    International Nuclear Information System (INIS)

    French, J.B.; Koltun, D.S.

    1989-01-01

    This report summarizes progress during the past year in the following areas of research: Pion charge exchange reactions, including a theory of the contribution of pion absorption and correlated double scattering to double charge exchange, new coupled channel calculations for single and double charge exchange from 14 C. Nuclear inelastic scattering, using quark models to calculate nuclear structure functions, and test for sensitivity to the substructure of nucleons in nuclei. Fluctuation-free statistical spectroscopy including the theory and computer programs for interacting-particle densities, spin cutoff factors, occupancies, strength sums, and other expectation values. Proposed research for the coming year in each area is presented

  14. Nuclear structure theory

    International Nuclear Information System (INIS)

    French, J.B.; Koltun, D.S.

    1990-06-01

    This report summarizes progress during the past ten months in the following areas of research: pion double charge exchange reactions, including a theory of the isotensor term in the pion-nucleus optical potential, and a study of meson exchange contributions to the reactions at low energies. Nuclear inelastic scattering, using quark models to calculate nuclear structure functions, and to test for sensitivity to the substructure of nucleons in nuclei. Fluctuation-free statistical spectroscopy including the theory and computer programs for interacting-particle densities, spin cutoff factors, occupancies, strength sums, and other expectation values

  15. The spectroscopy of the new particles

    International Nuclear Information System (INIS)

    Gottfried, K.

    1977-01-01

    Theories and models of heavy quark-antiquark systems are reviewed. The principal topics are: i) the spectroscopy of the psi-family both above and below charm threshold; ii) production of charmed mesons in e + e - annihilation; and iii) the consequences of interpreting UPSILON and UPSILON' as bound states of a new quark-antiquark system. (orig.) [de

  16. Surface Fluctuation Scattering using Grating Heterodyne Spectroscopy

    DEFF Research Database (Denmark)

    Edwards, R. V.; Sirohi, R. S.; Mann, J. A.

    1982-01-01

    Heterodyne photon spectroscopy is used for the study of the viscoelastic properties of the liquid interface by studying light scattered from thermally generated surface fluctuations. A theory of a heterodyne apparatus based on a grating is presented, and the heterodyne condition is given in terms...

  17. Annual report 2003

    International Nuclear Information System (INIS)

    2003-01-01

    Delivering products and services to nuclear power plants operators, AREVA operates in every sector of the civilian nuclear power and fuel cycle industry. This annual report 2003 provides, in seven chapters, information on persons responsible for the annual report and for auditing the financial statements, general information on the company and share capital (statute, capital, share trading, dividends), information on company operations, changes and future prospects, assets, financial position and financial performance, corporate governance, recent developments and future prospects. (A.L.B.)

  18. Annual report June 1988

    International Nuclear Information System (INIS)

    1988-01-01

    This annual report reviews the activities of the National Accelerator Centre until June 1988. The 200 MeV cyclotron facility, the Pretoria cyclotron facility and the Van De Graaff facility are discussed in detail. Aspects of the 200 MeV cyclotron facility examined are, inter alia: the injector cyclotrons, the separated-sector cyclotron, the control system, the beam transport system and radioisotope production. Separate abstracts were prepared for the various subdivisions contained in this annual report

  19. Natural gas annual 1995

    International Nuclear Information System (INIS)

    1996-11-01

    The Natural Gas Annual provides information on the supply and disposition of natural gas to a wide audience including industry, consumers, Federal and State agencies, and educational institutions. The 1995 data are presented in a sequence that follows natural gas (including supplemental supplies) from its production to its end use. This is followed by tables summarizing natural gas supply and disposition from 1991 to 1995 for each Census Division and each State. Annual historical data are shown at the national level

  20. Natural gas annual 1993

    International Nuclear Information System (INIS)

    1994-01-01

    The Natural Gas Annual provides information on the supply and disposition of natural gas to a wide audience including industry, consumers, Federal and State agencies, and educational institutions. The 1993 data are presented in a sequence that follows natural gas (including supplemental supplies) from its production to its end use. Tables summarizing natural gas supply and disposition from 1989 to 1993 are given for each Census Division and each State. Annual historical data are shown at the national level

  1. Natural gas annual 1991

    International Nuclear Information System (INIS)

    1992-01-01

    The Natural Gas Annual provides information on the supply and disposition of natural gas to a wide audience including industry, consumers, Federal and State agencies, and educational institutions. The 1991 data are presented in a sequence that follows natural gas (including supplemental supplies) from its production to its end use. Tables summarizing natural gas supply and disposition form 1987 to 1991 are given for each Census Division and each State. Annual historical data are shown at the national level

  2. Integers annual volume 2013

    CERN Document Server

    Landman, Bruce

    2014-01-01

    ""Integers"" is a refereed online journal devoted to research in the area of combinatorial number theory. It publishes original research articles in combinatorics and number theory. This work presents all papers of the 2013 volume in book form.

  3. ILL. Annex to the annual report 1976

    International Nuclear Information System (INIS)

    The first volume of the Annual Report gives a general survey of the activities in the various sections of the ILL, whereas this second volume, deals in more detail with the individual works carried out at the ILL from 1st October 1975 up to 1st October 1976. Main chapters correspond to theory, nuclear physics, excitations, magnetic and crystallographic structures, liquids and amorphous substances, imperfections, biology and chemistry. (Only those reports received up to 1st February 1977 have been included)

  4. 1981 inertial fusion research annual technical report

    International Nuclear Information System (INIS)

    Solomon, D.E.; Wei, J.L.; Greacen, N.T.

    1981-01-01

    This annual report consists of the following two topics: (1) target fabrication technology, and (2) fusion experiments. The first section is reported by the following seven areas: (1) characterization, (2) fuel shell technology, (3) polymer technology, (4) lithium foil development, (5) precision etch technology, (6) analytical instrumentation, and (7) target fabrication. The second area is reported by the following topics: (1) experiments, (2) plasma theory, (3) code development and simulation, and (4) lasers and optics

  5. Sub-Doppler spectroscopy

    International Nuclear Information System (INIS)

    Hansch, T.W.

    1983-01-01

    This chapter examines Doppler-free saturation spectroscopy, tunable cw sources, and Doppler-free two-photon spectroscopy. Discusses saturation spectroscopy; continuous wave saturation spectroscopy in the ultraviolet; and two-photon spectroscopy of atomic hydrogen 1S-2S. Focuses on Doppler-free laser spectroscopy of gaseous samples. Explains that in saturation spectroscopy, a monochromatic laser beam ''labels'' a group of atoms within a narrow range of axial velocities through excitation or optical pumping, and a Doppler-free spectrum of these selected atoms is observed with a second, counterpropagating beam. Notes that in two-photon spectroscopy it is possible to record Doppler-free spectra without any need for velocity selection by excitation with two counterpropagating laser beams whose first order Doppler shifts cancel

  6. Waltz's Theory of Theory

    DEFF Research Database (Denmark)

    Wæver, Ole

    2009-01-01

    -empiricism and anti-positivism of his position. Followers and critics alike have treated Waltzian neorealism as if it was at bottom a formal proposition about cause-effect relations. The extreme case of Waltz being so victorious in the discipline, and yet being consistently mis-interpreted on the question of theory......, shows the power of a dominant philosophy of science in US IR, and thus the challenge facing any ambitious theorising. The article suggests a possible movement of fronts away from the ‘fourth debate' between rationalism and reflectivism towards one of theory against empiricism. To help this new agenda...

  7. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    1997-01-01

    This series describes selected advances in the area of atomic spectroscopy. It is primarily intended for the reader who has a background in atmoic spectroscopy; suitable to the novice and expert. Although a widely used and accepted method for metal and non-metal analysis in a variety of complex samples, Advances in Atomic Spectroscopy covers a wide range of materials. Each Chapter will completely cover an area of atomic spectroscopy where rapid development has occurred.

  8. Basic molecular spectroscopy

    CERN Document Server

    Gorry, PA

    1985-01-01

    BASIC Molecular Spectroscopy discusses the utilization of the Beginner's All-purpose Symbolic Instruction Code (BASIC) programming language in molecular spectroscopy. The book is comprised of five chapters that provide an introduction to molecular spectroscopy through programs written in BASIC. The coverage of the text includes rotational spectra, vibrational spectra, and Raman and electronic spectra. The book will be of great use to students who are currently taking a course in molecular spectroscopy.

  9. Photoelectron spectroscopy of molecular beams

    International Nuclear Information System (INIS)

    Berkowitz, J.

    1974-01-01

    The history of physical science is replete with examples of phenomena initially discovered and investigated by physicists, which have subsequently become tools of the chemist. It is demonstrated in this paper that the field of photoelectron spectroscopy may develop in a reverse fashion. After a brief introduction to the subject, the properties characterized as physical ones, are discussed. These are intensities and angular distributions, from which one can infer transition probabilities and phase shifts. Three separate experiments are described which involve accurate intensity measurements and it is shown how an interpretation of the results by appropriate theory has given new insight into the photoionization process. (B.R.H.)

  10. Annual report 1979

    International Nuclear Information System (INIS)

    1980-01-01

    The research and development activities of the ISN for 1979 are reported. The main thrust is directed towards the SARA (Rhone-Alpes Accelerator System) project and the various technical and experimental aspects. Research work was carried out in the following areas: nuclear spectroscopy, giant resonances, reaction processes, experiments at ILL, intermediate energy physics and for the theoretical group: nuclear structure, nuclear reactions, three-body problem, thermal neutron capture and hypernuclear spectroscopy [fr

  11. Annual report 1980

    International Nuclear Information System (INIS)

    The activities of the Nuclear Sciences Institute are reviewed for the year 1980 in the following fields of interest: the Grenoble cyclotron and the construction of the post-accelerator, numerical calculus, data handling, experimental methods, then in experimental physics: nuclear spectroscopy, giant resonances, reaction processes, weak interactions, intermediate energy experiments; in theoretical physics: nuclear structure, nuclear reactions, three-body problem, hypernuclear spectroscopy, various activities as medical applications and archeometry are reviewed [fr

  12. Symposium on atomic spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    1979-01-01

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

  13. Symposium on atomic spectroscopy

    International Nuclear Information System (INIS)

    1979-01-01

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

  14. Spectroscopy in catalysis : an introduction

    NARCIS (Netherlands)

    Niemantsverdriet, J.W.

    2000-01-01

    Spectroscopy in Catalysis describes the most important modern analytical techniques used to investigate catalytic surfaces. These include electron spectroscopy (XPS, UPS, AES, EELS), ion spectroscopy (SIMS, SNMS, RBS, LEIS), vibrational spectroscopy (infrared, Raman, EELS), temperature-programmed

  15. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    2000-01-01

    This fifth volume of the successful series Advances in Atomic Spectroscopy continues to discuss and investigate the area of atomic spectroscopy.It begins with a description of the use of various atomic spectroscopic methods and applications of speciation studies in atomic spectroscopy. The emphasis is on combining atomic spectroscopy with gas and liquid chromatography. In chapter two the authors describe new developments in tunable lasers and the impact they will have on atomic spectroscopy. The traditional methods of detection, such as photography and the photomultiplier, and how they are being replaced by new detectors is discussed in chapter three. The very active area of glow discharge atomic spectrometry is presented in chapter four where, after a brief introduction and historical review, the use of glow discharge lamps for atomic spectroscopy and mass spectrometry are discussed. Included in this discussion is geometry and radiofrequency power. The future of this source in atomic spectroscopy is also dis...

  16. Laser spectroscopy probes the nucleus

    International Nuclear Information System (INIS)

    Griffith, J.; Billowes, J.

    1998-01-01

    Extremely sensitive optical measurements are shedding new light on the shape and size of nuclei, and the properties of nuclear matter far from stability. Of the 7000 or so isotopes known to nuclear physicists, less than 270 are stable. In general isotopes become more and more unstable as we move away from the so-called valley of stability, and therefore become more difficult to study in experiments. The tests of the theory also become more demanding. Laser spectroscopy is one of the techniques that is helping to explore the properties of these isotopes and improve our understanding of the forces inside the nucleus. High-resolution laser spectroscopy of short-lived radioactive atoms now makes it possible to measure the nuclear charge radius of many elements, including many isotopes far from stability. The method can reveal fine details of the sizes, shapes and structures of nuclei. In addition, laser spectroscopy is making significant contributions to our understanding of the nuclear force in unstable nuclei with unusual, or extreme, proton-neutron ratios. In this article the authors discuss the latest advances in studying heavy nuclei. (author)

  17. Annual report 1976

    International Nuclear Information System (INIS)

    1977-01-01

    This annual report is the fifth issued in English from the Tandem Accelerator Laboratory in Uppsala since research was started in November 1970. It covers work performed during the calendar year 1976 and updates information given in earlier annual reports with regard to laboratory facilities such as computer configuration and layout of the experimental area. The descriptions of the research projects are also in general more detailed than usual and may sometime contain results obtained before 1976 in order to avoid too many references to earlier annual reports. It has, for instance, been thought of interest to make the sections on the study of beam foil excitation of atoms and on the measurements of nuclear deformations by the REPREC method quite extensive. (Auth.)

  18. Petroleum supply annual 1992

    International Nuclear Information System (INIS)

    1993-01-01

    The Petroleum Supply Annual (PSA) contains information on the supply and disposition of crude oil and petroleum products. The publication reflects data that were collected from the petroleum industry during 1992 through annual and monthly surveys. The PSA is divided into two volumes. The first volume contains four sections: Summary Statistics, Detailed Statistics, Refinery Capacity, and Oxygenate Capacity each with final annual data. This second volume contains final statistics for each month of 1992, and replaces data previously published in the Petroleum Supply Monthly (PSM). The tables in Volumes 1 and 2 are similarly numbered to facilitate comparison between them. Explanatory Notes, located at the end of this publication, present information describing data collection, sources, estimation methodology, data quality control procedures, modifications to reporting requirements and interpretation of tables. Industry terminology and product definitions are listed alphabetically in the Glossary

  19. Department of Nuclear Spectroscopy - Overview

    International Nuclear Information System (INIS)

    Styczen, J.

    2000-01-01

    Full text: The contributions given hereafter to this Annual Report cover a broad activity of the Department in 1999 both in the pure nuclear spectroscopy and in the applied spectroscopy investigations. That activity is then assembled in the two main groups: the nuclear structure studies with the application of the multidetector systems such as GASP, GAMMASPHERE, EUROBALL and the RFD - as its ancillary device, and investigations of condensed matter properties with the use of nuclear methods. In addition, non-nuclear methods such as the atomic force microscopy provided several new encouraging results. The nice data obtained are due to the great skill and hard work of all members of the staff, and a vast cooperation both with international and national institutes and institutions. When anticipated for calling the attractive results of the past year, I would rather admit that all data given here pretend to be those. To meet with, I refer directly to the short presentations given in the next pages. (author)

  20. Natural gas annual 1997

    International Nuclear Information System (INIS)

    1998-10-01

    The Natural Gas Annual provides information on the supply and disposition of natural gas to a wide audience including industry, consumers, Federal and State agencies, and educational institutions. The 1997 data are presented in a sequence that follows natural gas (including supplemental supplies) from its production to its end use. This is followed by tables summarizing natural gas supply and disposition from 1993 to 1997 for each Census Division and each State. Annual historical data are shown at the national level. 27 figs., 109 tabs

  1. Natural gas annual 1997

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-10-01

    The Natural Gas Annual provides information on the supply and disposition of natural gas to a wide audience including industry, consumers, Federal and State agencies, and educational institutions. The 1997 data are presented in a sequence that follows natural gas (including supplemental supplies) from its production to its end use. This is followed by tables summarizing natural gas supply and disposition from 1993 to 1997 for each Census Division and each State. Annual historical data are shown at the national level. 27 figs., 109 tabs.

  2. International energy annual 1996

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-02-01

    The International Energy Annual presents an overview of key international energy trends for production, consumption, imports, and exports of primary energy commodities in over 220 countries, dependencies, and areas of special sovereignty. Also included are population and gross domestic product data, as well as prices for crude oil and petroleum products in selected countries. Renewable energy reported in the International Energy Annual includes hydroelectric power, geothermal, solar, and wind electric power, biofuels energy for the US, and biofuels electric power for Brazil. New in the 1996 edition are estimates of carbon dioxide emissions from the consumption of petroleum and coal, and the consumption and flaring of natural gas. 72 tabs.

  3. Computer Assisted Instruction (Cain) For Nuclear Magnetic Resonance Spectroscopy

    International Nuclear Information System (INIS)

    Jaturonrusmee, Wasna; Arthonvorakul, Areerat; Assateranuwat, Adisorn

    2005-10-01

    A computer assisted instruction program for nuclear magnetic resonance spectroscopy was developed by using Author ware 5.0, Adobe Image Styler 1.0, Adobe Photo shop 7.0 and Flash MX. The contents included the basic theory of 1H and 13C nuclear magnetic resonance (NMR) spectroscopy, the instrumentation of NMR spectroscopy, the two dimensional (2D) NMR spectroscopy and the interpretation of NMR spectra. The program was also provided examples, and exercises, with emphasis on NMR spectra interpretation to determine the structure of unknown compounds and solutions for self study. The questionnaire from students showed that they were very satisfied with the software

  4. 1982. Annual progress report

    International Nuclear Information System (INIS)

    1983-01-01

    This document presents the advances made in analysis and probability, analytical algebraic geometry and theory of numbers, differential analysis by the Mathematical Center of the Ecole Polytechnique [fr

  5. Lattice gauge theories

    International Nuclear Information System (INIS)

    Hasenfratz, A.; Hasenfratz, P.

    1985-01-01

    This paper deals almost exclusively with applications in QCD. Presumably QCD will remain in the center of lattice calculations in the near future. The existing techniques and the available computer resources should be able to produce trustworthy results in pure SU(3) gauge theory and in quenched hadron spectroscopy. Going beyond the quenched approximation might require some technical breakthrough or exceptional computer resources, or both. Computational physics has entered high-energy physics. From this point of view, lattice QCD is only one (although the most important, at present) of the research fields. Increasing attention is devoted to the study of other QFTs. It is certain that the investigation of nonasymptotically free theories, the Higgs phenomenon, or field theories that are not perturbatively renormalizable will be important research areas in the future

  6. Ring Theory

    CERN Document Server

    Jara, Pascual; Torrecillas, Blas

    1988-01-01

    The papers in this proceedings volume are selected research papers in different areas of ring theory, including graded rings, differential operator rings, K-theory of noetherian rings, torsion theory, regular rings, cohomology of algebras, local cohomology of noncommutative rings. The book will be important for mathematicians active in research in ring theory.

  7. Game theory

    DEFF Research Database (Denmark)

    Hendricks, Vincent F.

    Game Theory is a collection of short interviews based on 5 questions presented to some of the most influential and prominent scholars in game theory. We hear their views on game theory, its aim, scope, use, the future direction of game theory and how their work fits in these respects....

  8. Theory and X-ray Absorption Spectroscopy for Aluminum Coordination Complexes – Al K-Edge Studies of Charge and Bonding in (BDI)Al, (BDI)AlR2, and (BDI)AlX2 Complexes.

    Science.gov (United States)

    Altman, Alison B; Pemmaraju, C D; Camp, Clément; Arnold, John; Minasian, Stefan G; Prendergast, David; Shuh, David K; Tyliszczak, Tolek

    2015-08-19

    Polarized aluminum K-edge X-ray absorption near edge structure (XANES) spectroscopy and first-principles calculations were used to probe electronic structure in a series of (BDI)Al, (BDI)AlX2, and (BDI)AlR2 coordination compounds (X = F, Cl, I; R = H, Me; BDI = 2,6-diisopropylphenyl-β-diketiminate). Spectral interpretations were guided by examination of the calculated transition energies and polarization-dependent oscillator strengths, which agreed well with the XANES spectroscopy measurements. Pre-edge features were assigned to transitions associated with the Al 3p orbitals involved in metal-ligand bonding. Qualitative trends in Al 1s core energy and valence orbital occupation were established through a systematic comparison of excited states derived from Al 3p orbitals with similar symmetries in a molecular orbital framework. These trends suggested that the higher transition energies observed for (BDI)AlX2 systems with more electronegative X(1-) ligands could be ascribed to a decrease in electron density around the aluminum atom, which causes an increase in the attractive potential of the Al nucleus and concomitant increase in the binding energy of the Al 1s core orbitals. For (BDI)Al and (BDI)AlH2 the experimental Al K-edge XANES spectra and spectra calculated using the eXcited electron and Core-Hole (XCH) approach had nearly identical energies for transitions to final state orbitals of similar composition and symmetry. These results implied that the charge distributions about the aluminum atoms in (BDI)Al and (BDI)AlH2 are similar relative to the (BDI)AlX2 and (BDI)AlMe2 compounds, despite having different formal oxidation states of +1 and +3, respectively. However, (BDI)Al was unique in that it exhibited a low-energy feature that was attributed to transitions into a low-lying p-orbital of b1 symmetry that is localized on Al and orthogonal to the (BDI)Al plane. The presence of this low-energy unoccupied molecular orbital on electron-rich (BDI)Al distinguishes

  9. Progress in atomic spectroscopy

    International Nuclear Information System (INIS)

    Beyer, H.J.; Kleinpoppen, H.

    1984-01-01

    This book presents reviews by leading experts in the field covering areas of research at the forefront of atomic spectroscopy. Topics considered include the k ordering of atomic structure, multiconfiguration Hartree-Fock calculations for complex atoms, new methods in high-resolution laser spectroscopy, resonance ionization spectroscopy (inert atom detection), trapped ion spectroscopy, high-magnetic-field atomic physics, the effects of magnetic and electric fields on highly excited atoms, x rays from superheavy collision systems, recoil ion spectroscopy with heavy ions, investigations of superheavy quasi-atoms via spectroscopy of electron rays and positrons, impact ionization by fast projectiles, and amplitudes and state parameters from ion- and atom-atom excitation processes

  10. Annual report 2000

    International Nuclear Information System (INIS)

    2001-07-01

    Article VI.J of the Agency's Statute requires the Board of Governors to submit 'an annual report to the General Conference concerning the affairs of the Agency and any projects approved by the Agency'. This report covers the period 1 January to 31 December 2000

  11. IRI annual report 1989

    International Nuclear Information System (INIS)

    1990-01-01

    In this annual report of the Dutch Interfacultary Reactor Institute, summary reports are presented of current research and teaching activities during 1989 of the departments radiochemistry, radiation chemistry, radiation physics and reactor physics, operation and maintenance of, and experiments with the Delft Hoger Onderwijs reactor, nuclear instrumentation projects and supporting services. (H.W.). 299 refs.; 2 figs.; 7 tabs

  12. Annual report 1981

    International Nuclear Information System (INIS)

    1981-12-01

    This annual report contains short descriptions of the work done at the named institute. These concern the study of hyperfine interactions, experiments with synchroton radiation, experiments at storage rings, and experiments at CERN. Furthermore, a list of publications, contributions to conferences and these is presented. (HSI) [de

  13. CSIR Annual report 1966

    CSIR Research Space (South Africa)

    CSIR

    1966-01-01

    Full Text Available This report presents the twenty second annual report of the Council for Scientific and Industrial Research. The report covers the period from the 1st January, 1966, to the 31st December 1966. Balance sheets and statements of income and expenditure...

  14. Annual Report - ESCELSA - 1997

    International Nuclear Information System (INIS)

    1998-01-01

    The annual report of ESCELSA - Brazilian electric power distribution company - introduces the following main topics: state of Espirito Santo; strategic focus; financial performance; relation with investors; energy sales; market overview; market expansion; customers; technological stream; measuring quality; electric system; investments; protecting the environment; and resource allocation

  15. Annual Conference Abstracts

    Science.gov (United States)

    Journal of Engineering Education, 1972

    1972-01-01

    Includes abstracts of papers presented at the 80th Annual Conference of the American Society for Engineering Education. The broad areas include aerospace, affiliate and associate member council, agricultural engineering, biomedical engineering, continuing engineering studies, chemical engineering, civil engineering, computers, cooperative…

  16. HASYLAB annual report 1987

    International Nuclear Information System (INIS)

    1988-01-01

    This annual report contains extended abstracts about the work performed at HASYLAB together with a list of publications, speeches, and theses. The work concerns technical developments, the study of the electronic structure of atoms, molecules, solids, surfaces, and liquids, X-ray structure studies of solids and interfaces, molecular biology, further applications of synchrotron radiation, and experimental developments. (HSI)

  17. Annual report 1996

    International Nuclear Information System (INIS)

    1996-01-01

    This annual report presents an evaluation of activities of the Entomology Unit of the FAO/IAEA Agriculture and Biotechnology Laboratory, Seibersdorf. The major themes of the report include mass rearing and quality control in Tsetse fly and research on Medfly genetic sexing strains

  18. Annual report 1999

    International Nuclear Information System (INIS)

    1999-01-01

    This annual report presents an evaluation of activities of the Entomology Unit of the FAO/IAEA Agriculture and Biotechnology Laboratory, Seibersdorf. The major themes of the report include mass rearing and quality control in Tsetse fly and research on Medfly genetic sexing strains

  19. Annual report 1997

    International Nuclear Information System (INIS)

    1997-01-01

    This annual report presents an evaluation of activities of the Entomology Unit of the FAO/IAEA Agriculture and Biotechnology Laboratory, Seibersdorf. The major themes of the report include mass rearing and quality control in Tsetse fly and research on Medfly genetic sexing strains

  20. CSIR Annual report 1968

    CSIR Research Space (South Africa)

    CSIR

    1968-01-01

    Full Text Available This report presents the twenty fourth annual report of the Council for Scientific and Industrial Research. The report covers the period from the 1st January, 1968, to the 31st December 1968. Balance sheets and statements of income and expenditure...

  1. CSIR Annual report 1971

    CSIR Research Space (South Africa)

    CSIR

    1971-01-01

    Full Text Available This report presents the twenty seventh annual report of the Council for Scientific and Industrial Research. The report covers the period from the 1st January, 1971, to the 31st December 1971. Balance sheets and statements of income and expenditure...

  2. CSIR Annual report 1970

    CSIR Research Space (South Africa)

    CSIR

    1970-01-01

    Full Text Available This report presents the twenty sixth annual report of the Council for Scientific and Industrial Research. The report covers the period from the 1st January, 1970, to the 31st December 1970. Balance sheets and statements of income and expenditure...

  3. CSIR Annual report 1969

    CSIR Research Space (South Africa)

    CSIR

    1969-01-01

    Full Text Available This report presents the twenty fifth annual report of the Council for Scientific and Industrial Research. The report covers the period from the 1st January, 1969, to the 31st December 1969. Balance sheets and statements of income and expenditure...

  4. International energy annual, 1991

    International Nuclear Information System (INIS)

    1992-12-01

    This report is prepared annually and presents the latest information and trends on world energy production and consumption for petroleum, natural gas, coal, and electricity. Trade and reserves are shown for petroleum, natural gas, and coal. Prices are included for selected petroleum products. Production and consumption data are reported in standard units as well as British thermal units (Btu) and joules

  5. Uranium industry annual 1998

    International Nuclear Information System (INIS)

    1999-01-01

    The Uranium Industry Annual 1998 (UIA 1998) provides current statistical data on the US uranium industry's activities relating to uranium raw materials and uranium marketing. It contains data for the period 1989 through 2008 as collected on the Form EIA-858, ''Uranium Industry Annual Survey.'' Data provides a comprehensive statistical characterization of the industry's activities for the survey year and also include some information about industry's plans and commitments for the near-term future. Data on uranium raw materials activities for 1989 through 1998, including exploration activities and expenditures, EIA-estimated reserves, mine production of uranium, production of uranium concentrate, and industry employment, are presented in Chapter 1. Data on uranium marketing activities for 1994 through 2008, including purchases of uranium and enrichment services, enrichment feed deliveries, uranium fuel assemblies, filled and unfilled market requirements, and uranium inventories, are shown in Chapter 2. The methodology used in the 1998 survey, including data edit and analysis, is described in Appendix A. The methodologies for estimation of resources and reserves are described in Appendix B. A list of respondents to the ''Uranium Industry Annual Survey'' is provided in Appendix C. The Form EIA-858 ''Uranium Industry Annual Survey'' is shown in Appendix D. For the readers convenience, metric versions of selected tables from Chapters 1 and 2 are presented in Appendix E along with the standard conversion factors used. A glossary of technical terms is at the end of the report. 24 figs., 56 tabs

  6. KTA annual report 1980

    International Nuclear Information System (INIS)

    The annual report gives an overview of the rulemaking work in the individual fields as well as other activities, such as meetings, international codes of rules, and publications. KTA organization, including its administration and funds is listed. (orig./HP) [de

  7. IRI annual report 1989

    International Nuclear Information System (INIS)

    1990-01-01

    In this annual report of the Dutch Interfacultary Reactor Institute, summary reports are presented of current research and teaching activities during 1989 of the departments radiochemistry, radiation chemistry, radiation physics and reactor physics, operation and maintenance of, and experiments with the Delft Hoger Onderwijs reactor, nuclear instrumentation projects and supporting services. (H.W.). 145 refs.; 20 figs.; 4 fotos; 2 tabs

  8. ANCLI annual report 2003

    International Nuclear Information System (INIS)

    2003-01-01

    The National Association for the Information Local Commissions (ANCLI) was created in september 1999. This association aims to develop an exchange and information network for the information local commissions. In this framework it develops information sheets, Internet site, nuclear centers visits, colloquium and formations organizations. This report presents the annual activities for the year 2003. (A.L.B.)

  9. ANCLI annual report 2004

    International Nuclear Information System (INIS)

    2004-01-01

    The National Association for the Information Local Commissions (ANCLI) was created in september 1999. This association aims to develop an exchange and information network for the information local commissions. In this framework it develops information sheets, Internet site, nuclear centers visits, colloquium and formations organizations. This report presents the annual activities for the year 2004. (A.L.B.)

  10. Annual Report 2008

    Energy Technology Data Exchange (ETDEWEB)

    Keeley, N; Skalski, J [The Andrzej Soltan Institute for Nuclear Studies, Swierk-Otwock (Poland)

    2009-07-01

    The ''Annual Report 2008'' describes activities of Andrzej Soltan Institute for Nuclear Studies in 2008. Report consists of two parts. First one consists of general information about location, management, scientific council, personnel, financial support and conferences while the second one describes the scientific activity of Institute. A Foreword to all report written by Director of the Institute prof. Grzegorz Wrochna is also given.

  11. TIARA annual report 2004

    International Nuclear Information System (INIS)

    Ohara, Yoshihiro; Arakawa, Kazuo; Tanaka, Shigeru; Narumi, Kazumasa; Yoshida, Masaru; Itoh, Hisayoshi; Yoshikawa, Masato; Tanaka, Atsushi; Kobayashi, Yasuhiko; Fukuda, Mitsuhiro; Otsubo, Michiro; Yokota, Watalu; Nakamura, Yoshiteru

    2006-01-01

    This annual report describes research and development activities which have been performed with the TIARA (Takasaki Ion Accelerators for Advanced Radiation Application) facilities from April 1, 2004 to March 31, 2005. The 126 of the presented papers are indexed individually. A list of publications, the type of research collaborations and organization of TIARA are also given as appendices. (J.P.N.)

  12. Annual Report 2000

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2000-07-01

    The Institut Laue-Langevin (ILL) is an international research center using neutrons to probe the microscopic structure and dynamics of a broad range of materials. This annual report presents the ILL activities in 2000: the scientific highlights, the Millennium programme and the new developments, the workshops organized by the ILL, the experimental programme and the publications. (A.L.B.)

  13. International Energy Annual, 1992

    Energy Technology Data Exchange (ETDEWEB)

    1994-01-14

    This report is prepared annually and presents the latest information and trends on world energy production and consumption for petroleum, natural gas, coal, and electricity. Trade and reserves are shown for petroleum, natural gas, and coal. Prices are included for selected petroleum products. Production and consumption data are reported in standard units as well as British thermal units (Btu) and joules.

  14. ANCLI annual report 2002

    International Nuclear Information System (INIS)

    2002-01-01

    The National Association for the Information Local Commissions (ANCLI) was created in september 1999. This association aims to develop an exchange and information network for the information local commissions. In this framework it develops information sheets, Internet site, nuclear centers visits, colloquium and formations organizations. This report presents the annual activities for the year 2002. (A.L.B.)

  15. Annual General Meetings

    OpenAIRE

    2009-01-01

    We have produced this information booklet to explain why companies must – by law – hold an Annual General Meeting (AGM). The laws which cover AGMs are known as the Companies Acts. This guide gives only a summary of the rules for AGMs. If you have a concern about the AGM of a particular company, you should get independent legal advice.

  16. Annual report 1981, annex

    International Nuclear Information System (INIS)

    1982-01-01

    This volume entitled ''Annex to the annual report'' deals in more detail with the scientific works of the I.L.L.: the scientific activity of theoricians; experimental reports on inelastic scattering in simple solids, crystallographic and magnetic structures, fluids and amorphous substances, imperfections, biology, chemistry

  17. Annual report 1997

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-07-01

    This annual report presents an evaluation of activities of the Entomology Unit of the FAO/IAEA Agriculture and Biotechnology Laboratory, Seibersdorf. The major themes of the report include mass rearing and quality control in Tsetse fly and research on Medfly genetic sexing strains.

  18. Annual Report 2006

    International Nuclear Information System (INIS)

    Gawlikowicz, W.; Pienkowski, L.

    2007-03-01

    The Annual Report of the Heavy Ion Laboratory, Warsaw University describes the activities of Laboratory in 2006. The document consist of four parts: 'Laboratory Overview', 'Experiments and Experimental Set-ups', 'Experiments Using the Outside Facilities' and 'General Information on HIL Activities'. An 'Introduction' written by director of the Department prof. J. Jastrzebski is also given

  19. Annual report 1995

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1996-10-01

    The annual report from IKU (Continental Shelf Institute) in Norway deals with the market adjustment of research activities at the institute as a result of offshore cost-cutting policy in the petroleum industry. The market is about to shift focus from volume to competence. In practice, that means buying competence instead of project ideas or proposals

  20. BAM - Annual report 1975

    International Nuclear Information System (INIS)

    1976-06-01

    The annual report contains progress and activity reports of the presidential department, the departments metals and metal construction, civil engineering and building activities, organic matter, chemical safety engineering, special fields of materials testing, techniques independent of the type of material, an index, as well as general and statistic statements. (HK) [de

  1. Annual report - ENERSUL - 1999

    International Nuclear Information System (INIS)

    2000-01-01

    The annual report of ENERSUL - Brazilian electric power distribution company - introduces the following main topics: Outlook for the State of Mato Grosso do Sul; strategic focus; financial performance; relation with investors; energy sold; capacity increases; customers; customers; energy balance; performance and quality; electric system; investments; people; human resources; synergies; awards; workplace safety; social balance; and patrimonial balance

  2. 2001 annual report

    International Nuclear Information System (INIS)

    2002-01-01

    This document is the 2001 annual report of the French union of the petroleum industry (UFIP). It summarizes the highlights of the petroleum industry activity in France in 2001 and gives some additional information about the production, refining and distribution of petroleum products in the rest of the world. (J.S.)

  3. Annual Report 2007

    International Nuclear Information System (INIS)

    Zielinska, M.; Gawlikowicz, W.

    2008-03-01

    The Annual Report of the Heavy Ion Laboratory, Warsaw University describes the activities of Laboratory in 2007. The document consist of four parts: '' Laboratory Overview '', '' Experiments and Experimental Set-ups '', '' Experiments Using the Outside Facilities '' and '' General Information on HIL Activities ''. An '' Introduction '' written by director of the Department prof. J. Jastrzebski is also given

  4. International Energy Annual, 1992

    International Nuclear Information System (INIS)

    1994-01-01

    This report is prepared annually and presents the latest information and trends on world energy production and consumption for petroleum, natural gas, coal, and electricity. Trade and reserves are shown for petroleum, natural gas, and coal. Prices are included for selected petroleum products. Production and consumption data are reported in standard units as well as British thermal units (Btu) and joules

  5. 2010 AAUW Annual Report

    Science.gov (United States)

    American Association of University Women, 2010

    2010-01-01

    This report highlights some of the outstanding accomplishments of AAUW (American Association of University Women) for fiscal year 2010. This year's annual report also features stories of remarkable women who are leading the charge to break through barriers and ensure that all women have a fair chance. Sharon is working to reduce the pay gap…

  6. Annual report - ESCELSA - 1999

    International Nuclear Information System (INIS)

    2000-01-01

    The annual report of 1999 of ESCELSA - Brazilian electric power company - introduces the next main topics: state of Espirito Santo; strategic focus; financial performance; relation with investors; energy sales; customers; quality; electric system; investments; people; resources; synergies; awards; outlook; social balancing; and patrimonial balancing

  7. IKF annual report 1988

    International Nuclear Information System (INIS)

    1989-01-01

    The annual report of 1988 gives a survey of the following category of themes: nuclear physics, atom physics, nuclear methods, nuclear solid-state physics and developments of machines. Apart from the use of its own Van de Graaff accelerators the institute takes part in joint ventures in research, for example with the GSI (Association for Heavy-Ion Research) in Darmstadt. (DG) [de

  8. Annual Report 2005

    International Nuclear Information System (INIS)

    Zielinska, M.; Gawlikowicz, W.; Pienkowski, L.

    2006-05-01

    The Annual Report of the Heavy Ion Laboratory, Warsaw University describes the activities of Laboratory in 2005. The document consist of four parts: Laboratory Overview, Experiments and Experimental Set-ups, Experiments Using the Outside Facilities and General Information on HIL Activities. An Introduction written by director of the Department prof. J. Jastrzebski is also given

  9. KVI Annual Report 1982

    International Nuclear Information System (INIS)

    1983-04-01

    This annual report offers 93 informative descriptions of the current research projects at the KVI cyclotron during 1982. The projects are classed under the following heads: elastic and inelastic scattering; giant resonances; transfer and charge exchange reactions; breakup reactions; heavy ion reactions; electromagnetic and weak interactions; theoretical nuclear physics; atomic physics; nuclear solid state physics; cyclotron, computers and instrumentation; nuclear medicine; environmental studies. (Auth.)

  10. NERSC Annual Report 2004

    Energy Technology Data Exchange (ETDEWEB)

    Hules, John; Bashor, Jon; Yarris, Lynn; McCullough, Julie; Preuss, Paul; Bethel, Wes

    2005-04-15

    The National Energy Research Scientific Computing Center (NERSC) is the premier computational resource for scientific research funded by the DOE Office of Science. The Annual Report includes summaries of recent significant and representative computational science projects conducted on NERSC systems as well as information about NERSC's current and planned systems and services.

  11. Annual report 1979

    International Nuclear Information System (INIS)

    1979-12-01

    In this annual report the work done at the named institute is described. This concerns experiments with synchrotron radiations, high energy physics experiments at the PETRA and DORIS storage rings, studies of MFS interactions, and some neutrino experiments at CERN. A list of publications is included. (HSI)

  12. Annual Report 2000

    International Nuclear Information System (INIS)

    2000-01-01

    The Institut Laue-Langevin (ILL) is an international research center using neutrons to probe the microscopic structure and dynamics of a broad range of materials. This annual report presents the ILL activities in 2000: the scientific highlights, the Millennium programme and the new developments, the workshops organized by the ILL, the experimental programme and the publications. (A.L.B.)

  13. Total 2004 annual report

    International Nuclear Information System (INIS)

    2004-01-01

    This annual report of the Group Total brings information and economic data on the following topics, for the year 2004: the corporate governance, the corporate social responsibility, the shareholder notebook, the management report, the activities, the upstream (exploration and production) and downstream (refining and marketing) operating, chemicals and other matters. (A.L.B.)

  14. NERSC Annual Report 2002

    Energy Technology Data Exchange (ETDEWEB)

    Hules, John

    2003-01-31

    The National Energy Research Scientific Computing Center (NERSC) is the primary computational resource for scientific research funded by the DOE Office of Science. The Annual Report for FY2002 includes a summary of recent computational science conducted on NERSC systems (with abstracts of significant and representative projects), and information about NERSC's current and planned systems and service

  15. Annual results 2004

    International Nuclear Information System (INIS)

    2005-01-01

    This 2004 annual evaluation of the french RTE company (electric power transport network) provides information on the 2004 results on: institutional information, financial results, customers and market, industrial resources, environment and consultation, human resources and international aspects. (A.L.B.)

  16. Annual report SNET 2003

    International Nuclear Information System (INIS)

    2004-01-01

    This annual report of the SNET (National Society of Electricity and thermic) presents the society activities and the financial report for the year 2003. The society position in the market, the environmental policy, the performance, the workers and financial data are detailed. (A.L.B.)

  17. Environment annual report 1993

    International Nuclear Information System (INIS)

    1994-01-01

    In the 1993 Environment Annual Report for BNFL, data are presented for radioactive discharges to the environment and their associated doses to the criteria group members of the public in the vicinity of Sellafield, Drigg, Chapelcross, Springfields and Capenhurst. Similarly, data are also presented for non-radioactive discharges to water and air for each site. (UK)

  18. NUFFIC Annual Report, 1977.

    Science.gov (United States)

    Netherlands Universities Foundation for International Co-operation, The Hague.

    The 1977 annual report of the Netherlands Universities Foundation for International Cooperation (NUFFIC) considers the following topics: major developments in work and policy; relationships NUFFIC has with other organizations; University Development Cooperation; developments in international education; the functioning of the Consultative Structure…

  19. CSIR Annual report 1967

    CSIR Research Space (South Africa)

    CSIR

    1967-01-01

    Full Text Available This report presents the twenty third annual report of the Council for Scientific and Industrial Research. The report covers the period from the 1st January, 1967, to the 31st December 1967. Balance sheets and statements of income and expenditure...

  20. CSIR Annual report 1980

    CSIR Research Space (South Africa)

    CSIR

    1980-01-01

    Full Text Available This report presents the thirty-sixth annual report of the CSIR. The report covers the period 1 January, 1980 to 31 December 1980. A balance sheet and statements of income and expenditure for the financial year ended 31st March 1980, certified...

  1. NRCC annual report, 1979

    International Nuclear Information System (INIS)

    1980-11-01

    This annual report of the National Research for Computation in Chemistry (NRCC) Division describes the program of research workshops, software development, and scientific research of the Division in 1979. This year marked the first full calendar year of activity of the Division. Initial staffing in the core scientific areas was completed by the addition of a crystallographer

  2. GKSS annual report 1983

    International Nuclear Information System (INIS)

    1984-01-01

    This annual report reviews the structure and activities of the GKSS in 1983. R and D work was done on reactor safety engineering, environmental research/environmental engineering and underwater technology. It also reports on cooperation with outside partners, the organization, financing, and developments in the staff structure as well as on publications, lectures, applications for patents, etc. (UA) [de

  3. NERSC Annual Report 2005

    Energy Technology Data Exchange (ETDEWEB)

    Hules (Ed.), John

    2006-07-31

    The National Energy Research Scientific Computing Center (NERSC) is the premier computational resource for scientific research funded by the DOE Office of Science. The Annual Report includes summaries of recent significant and representative computational science projects conducted on NERSC systems as well as information about NERSC's current and planned systems and services.

  4. ELETRONUCLEAR - Annual report - 1997

    International Nuclear Information System (INIS)

    1998-01-01

    The annual activities report of 1997 of ELETRONUCLEAR - Brazilian company responsible by the electric power generation from the nuclear technology - introduces the next main topics: company vision and mission; energy production and commercialization; investments in the electric power generation; economic and financial situation; social balancing; and patrimonial balancing

  5. Mail Office annual closure

    CERN Multimedia

    2013-01-01

    On the occasion of the annual closure of CERN, there will be no mail distributed on Friday 20 December 2013 but mail will be collected in the morning. Nevertheless, you will still be able to bring your outgoing mail to Building 555-R-002 until 12 noon.  

  6. PTB annual report 1985

    International Nuclear Information System (INIS)

    1986-02-01

    The annual report presents general information on the institution's activities and the various departments, and reports on scientific work in the field of metrology and safety engineering. Brief scientific accounts refer to work in the domains of mechanics and acoustics, electricity, heat, optics, industrial metrology, atomic physics, technical and scientific services, collection and disposal of radioactive waste. (DG) [de

  7. Annual Report 2004

    International Nuclear Information System (INIS)

    Swiboda, G.

    2005-01-01

    The Annual Report of the Institute of Atomic Energy describes the results of the research activities carried out in 2004. The document consist of seven parts: General Information; Operation and safety of MARIA reactor; Radiological protection and monitoring of environment; Nuclear techniques in health and environment protection and in last section the list of published in 2004 papers is presented

  8. NIKHEF Annual Report 1982

    International Nuclear Information System (INIS)

    1983-01-01

    In this annual report 1982, the NIKHEF research programs of high-energy physics, nuclear physics and radiochemistry is described in a wide context. Next, the reports of the individual projects of section-H and section-K are described in detail. Finally, the report gives some statistical information of publications, colloquia and co-workers. (Auth.)

  9. Annual report 1987

    International Nuclear Information System (INIS)

    1988-01-01

    In this annual report of the Dutch Interfacultary Reactor Institute, summary and detailed reports are presented of current research during 1987 of the departments radiochemistry, radiation chemistry, radiation physics and reactor physics. (H.W.). 61 refs.; 13 figs.; 14 tabs

  10. NIKHEF Annual Report 1981

    International Nuclear Information System (INIS)

    1982-01-01

    This annual report presents the activities of the Dutch National Institute for Nuclear and High Energy Physics (NIKHEF) during its first year. Following a general introduction to the research areas in which NIKHEF is involved, 29 brief reports from the project groups are presented. Details concerning personnel, participation in councils and committees, finances, publications, colloquia and participation in congresses and schools are included. (Auth.)

  11. Annual Report 2010

    International Nuclear Information System (INIS)

    Palacz, M.; Zielinska, M.

    2011-06-01

    The Annual Report of the Heavy Ion Laboratory, University of Warsaw describes the activities of Laboratory in 2010. The document consist of four parts: '' Laboratory Overview '', '' Experiments at HIL '', '' Experiments Using the Outside Facilities '' and '' Appendices '' where general information on HIL activities are described. An '' Introduction '' written by director of the Heavy Ion Laboratory prof. K. Rusek is also given.

  12. CSIR Annual report 1962

    CSIR Research Space (South Africa)

    CSIR

    1962-01-01

    Full Text Available This report presents the eighteenth annual report of the CSIR. The report covers the period 1 January, 1962 to 31 December 1962. A balance sheet and statements of income and expenditure for the financial year ended 31st March 1962, certified...

  13. CSIR Annual report 1983

    CSIR Research Space (South Africa)

    CSIR

    1983-01-01

    Full Text Available This report presents the thirty ninth annual report of the CSIR. The report covers the period 1 January, 1983 to 31 December 1983. A balance sheet and statements of income and expenditure for the financial year ended 31st March 1983, certified...

  14. CSIR Annual report 1981

    CSIR Research Space (South Africa)

    CSIR

    1981-01-01

    Full Text Available This report presents the thirty seventh annual report of the CSIR. The report covers the period 1 January, 1981 to 31 December 1981. A balance sheet and statements of income and expenditure for the financial year ended 31st March 1981, certified...

  15. CSIR Annual report 1982

    CSIR Research Space (South Africa)

    CSIR

    1982-01-01

    Full Text Available This report presents the thirty eighth annual report of the CSIR. The report covers the period 1 January, 1982 to 31 December 1982. A balance sheet and statements of income and expenditure for the financial year ended 31st March 1982, certified...

  16. CSIR Annual report 1963

    CSIR Research Space (South Africa)

    CSIR

    1963-01-01

    Full Text Available This report presents the nineteenth annual report of the Council for Scientific and Industrial Research. The report covers the period from the 1st January, 1963, to the 31st December 1963. Balance sheets and statements of income and expenditure...

  17. Sustainability Annual Report 2013

    OpenAIRE

    2013-01-01

    Every year, Virginia Tech releases a sustainability annual report to show the university’s progress in meeting the sustainability goals. The key sustainability metrics these reports cover include: greenhouse gas (GHG) emissions, energy use intensity, alternative transportation use, recycling, and water consumption.

  18. Sustainability Annual Report 2014

    OpenAIRE

    2014-01-01

    Every year, Virginia Tech releases a sustainability annual report to show the university’s progress in meeting the sustainability goals. The key sustainability metrics these reports cover include: greenhouse gas (GHG) emissions, energy use intensity, alternative transportation use, recycling, and water consumption.

  19. Sustainability Annual Report 2017

    OpenAIRE

    2017-01-01

    Every year, Virginia Tech releases a sustainability annual report to show the university’s progress in meeting the sustainability goals. The key sustainability metrics these reports cover include: greenhouse gas (GHG) emissions, energy use intensity, alternative transportation use, recycling, and water consumption.

  20. Sustainability Annual Report 2011

    OpenAIRE

    2011-01-01

    Every year, Virginia Tech releases a sustainability annual report to show the university’s progress in meeting the sustainability goals. The key sustainability metrics these reports cover include: greenhouse gas (GHG) emissions, energy use intensity, alternative transportation use, recycling, and water consumption.

  1. Sustainability Annual Report 2012

    OpenAIRE

    2012-01-01

    Every year, Virginia Tech releases a sustainability annual report to show the university’s progress in meeting the sustainability goals. The key sustainability metrics these reports cover include: greenhouse gas (GHG) emissions, energy use intensity, alternative transportation use, recycling, and water consumption.

  2. Sustainability Annual Report 2015

    OpenAIRE

    2015-01-01

    Every year, Virginia Tech releases a sustainability annual report to show the university’s progress in meeting the sustainability goals. The key sustainability metrics these reports cover include: greenhouse gas (GHG) emissions, energy use intensity, alternative transportation use, recycling, and water consumption.

  3. Sustainability Annual Report 2016

    OpenAIRE

    2016-01-01

    Every year, Virginia Tech releases a sustainability annual report to show the university’s progress in meeting the sustainability goals. The key sustainability metrics these reports cover include: greenhouse gas (GHG) emissions, energy use intensity, alternative transportation use, recycling, and water consumption.

  4. Annual Report 2008

    International Nuclear Information System (INIS)

    Keeley, N.; Skalski, J.

    2009-01-01

    The ''Annual Report 2008'' describes activities of Andrzej Soltan Institute for Nuclear Studies in 2008. Report consists of two parts. First one consists of general information about location, management, scientific council, personnel, financial support and conferences while the second one describes the scientific activity of Institute. A Foreword to all report written by Director of the Institute prof. Grzegorz Wrochna is also given

  5. String theory

    International Nuclear Information System (INIS)

    Chan Hongmo.

    1987-10-01

    The paper traces the development of the String Theory, and was presented at Professor Sir Rudolf Peierls' 80sup(th) Birthday Symposium. The String theory is discussed with respect to the interaction of strings, the inclusion of both gauge theory and gravitation, inconsistencies in the theory, and the role of space-time. The physical principles underlying string theory are also outlined. (U.K.)

  6. Annual report 1981

    International Nuclear Information System (INIS)

    1982-01-01

    The research activities during 1981 are described. Project were going on in the following fields: Theoretical nuclear physics; particle physics; field theory and mathematical physics; theoretical biophysics; and theory of metals. A short abstract is given for each project. (G.B.)

  7. New Hadronic Spectroscopy

    International Nuclear Information System (INIS)

    Faccini, R.

    2010-01-01

    In the past few years the field of hadron spectroscopy has seen renewed interest due to the publication, initially mostly from B-Factories, of evidences of states that do not match regular spectroscopy, but are rather candidates for bound states with additional quarks or gluons (four quarks for tetraquarks and molecules and two quarks and gluons for hybrids). A huge effort in understanding the nature of this new states and in building a new spectroscopy is ongoing. This paper reviews the experimental and theoretical state of the art on heavy quarkonium exotic spectroscopy, with particular attention on the steps towards a global picture.

  8. Advances in DUV spectroscopy

    DEFF Research Database (Denmark)

    Buchhave, Preben; Tidemand-Lichtenberg, Peter; Mogensen, Claus Tilsted

    The would-be advantages of deep UV (DUV) spectroscopy are well known, but the potential applications have so far not been fully realized due to technological limitations and, perhaps, lack of bright ideas. However, new components and new knowledge about DUV spectra and spectroscopic methods...... combined with increasing needs for solutions to practical problems in environmental protection, medicine and pollution monitoring promise a new era in DUV spectroscopy. Here we shall review the basis for DUV spectroscopy, both DUV fluorescence and DUV Raman spectroscopy, and describe recent advances...

  9. Spectroscopy for Dummies

    DEFF Research Database (Denmark)

    Lindvold, Lars René

    This presentation will give short introduction to the most pertinent topics of optical spectroscopy. The following topics will be discussed: • The origin of spectra in UV, VIS and IR spectral range • Spectroscopic methods like absorption, luminescence and Raman • Wavelength dispersive optical...... components • Materials for use optical spectroscopy • Spectrometer geometries • Detectors for use in spectrometer • Practical examples of optical spectroscopy The objective of this presentation is to give the audience a good feel for the range of possibilities that optical spectroscopy can provide....

  10. Annual report 1983

    International Nuclear Information System (INIS)

    Fifield, L.K.

    The research program reported is in the following areas: nuclei far from stability; nuclear reactions and scattering; coulomb excitation; discrete gamma-ray spectroscopy; fission and fusion studies; hyperfine interactions; atomic collisions in solids; mass spectrometry and theoretical work. Research equipment includes the 14UD accelerator

  11. Annual report 1980

    International Nuclear Information System (INIS)

    The activities of the Institut de Physique Nucleaire at Lyon are summarized under the following headings: theoretical physics in particle physics and in nuclear physics; nuclear reactionss and nuclear structure; experimental physics at high and medium energies, heavy ion reactions and interdisciplinary research work (atomic collisions, photoelectron spectroscopy, surface and film analysis with ion beams...); instrumentation progresses [fr

  12. Annual progress report 1975

    International Nuclear Information System (INIS)

    This report of the Nuclear Sciences Institute at Grenoble gives a general survey of the scientific and technical work done in 1975. The research areas are: nuclear reactions, gamma spectroscopy, polarized neutrons, intermediate energy physics, theoretical physics, accelerators and technical means [fr

  13. PLF annual report 1979

    International Nuclear Information System (INIS)

    After an introduction to the organisation and tasks of the project group for laser-research the departments 'Plasmaphysics and high performance laser development', 'laser chemistry, and laser spectroscopy' report about the results of their research fields. A list of all publications of 1979 is at the end of the report. (GG) [de

  14. Annual Report 1980

    International Nuclear Information System (INIS)

    1981-01-01

    Contents include a description of research equipment in operation and a review of research undertaken during the year. Studies included heavy ion reactions, coulomb excitation, gamma spectroscopy, fission studies and atomic collisions in solids. Laboratory staff and publications are also listed

  15. PLF annual report 1976

    International Nuclear Information System (INIS)

    1976-01-01

    After an introduction on organisation, tasks and development of the Project Group for Laser Research (PLF), the departments 'Laser plasmas and high-power laser development', 'Laser chemistry' and 'Laser spectroscopy' report on results and plans in connection with their subjects of research. A list of all publications during 1976 concludes the report. (GG) [de

  16. Skalak's extended theory of water hammer

    NARCIS (Netherlands)

    Tijsseling, A.S.; Lambert, M.F.; Simpson, A.R.; Stephens, M.L.; Vítkovský, J.P.; Bergant, A.

    2008-01-01

    Half a century ago Richard Skalak [see T.C. Skalak, A dedication in memoriam of Dr. Richard Skalak, Annual Review of Biomedical Engineering 1 (1999) 1–18] published a paper with the title "An extension of the theory of water hammer" [R. Skalak, An Extension of the Theory of Water Hammer, PhD Thesis,

  17. Annual report to the Laser Facility Committee 1978

    International Nuclear Information System (INIS)

    1978-01-01

    The report is in sections, as follows: the development of the facility (glass laser physics and development, performance and reliability of the glass laser, computer control, target fabrication, target area, optical design, gas laser development); single beam interaction studies (optical and magnetic measurements, X-ray and VUV spectroscopy, optical emission studies, particle emission measurements, gas breakdown observations, related theoretical and computational studies); two beam compression studies (vacuum ultra violet and X-ray spectroscopy, optical spectroscopy, particle emission studies, optical and magnetic measurements, theory and computational modelling). (U.K.)

  18. Annual report of the Tandem Accelerator Center, University of Tsukuba. April 1, 1995 - March 31, 1996

    International Nuclear Information System (INIS)

    1996-10-01

    This annual report includes the research activities from April, 1995 to March, 1996. The 12 UD Pelletron tandem accelerator has been operated successfully to provide sufficient beam time for experiments. The stable operation of the accelerator brought out steady advances in many investigations continued as long range projects. Those are polarization phenomena in nuclear reactions, the nonresonant breakup of Li-7, further refinement of continuum discretized coupled channels theory, fusion and fission in heavy ion reactions, nuclear structure physics by means of in-beam γ ray spectroscopy, solid state physics using fast ion beams, Moessbauer effect, NMR, and the application of accelerated ion beams to PIXE and accelerator mass spectrometry. As the new developments of experimental instruments, an ion source for micro-cluster beams and a pulsing system for low velocity cluster ions have been successfully constructed. A beam line producing proton micro-beam has been constructed. In this report, the accelerator and experimental facilities, the experiments and theories of nuclear physics, atomic and solid state physics, ion beam applications, publications, theses and seminars, and personnel are reported. (K.I.)

  19. Annual meeting of the Advanced Light Source Users' Association

    International Nuclear Information System (INIS)

    1994-03-01

    This report contains discussions on: Welcome to the annual meeting of the ALS User's Association; overview of the ALS; the ALS into the 21st century; report from the DOE; scientific program at the ALS; plans for industrial use of the ALS; progress in beamline commissioning and overview of new projects; ALS user program; the fluorescent x-ray microprobe beamline at the ALS; the early days of x-ray optics; high-resolution soft x-ray spectroscopy; soft x-ray emission spectroscopy; x-ray dichroism; and application of VUV undulator beamline to chemical dynamics at the ALS

  20. String theory or field theory?

    International Nuclear Information System (INIS)

    Marshakov, A.V.

    2002-01-01

    The status of string theory is reviewed, and major recent developments - especially those in going beyond perturbation theory in the string theory and quantum field theory frameworks - are analyzed. This analysis helps better understand the role and place of experimental phenomena, it is emphasized that there are some insurmountable problems inherent in it - notably the impossibility to formulate the quantum theory of gravity on its basis - which prevent it from being a fundamental physical theory of the world of microscopic distances. It is this task, the creation of such a theory, which string theory, currently far from completion, is expected to solve. In spite of its somewhat vague current form, string theory has already led to a number of serious results and greatly contributed to progress in the understanding of quantum field theory. It is these developments, which are our concern in this review [ru

  1. 2017 Annual Disability Statistics Supplement

    Science.gov (United States)

    Lauer, E. A; Houtenville, A. J.

    2018-01-01

    The "Annual Disability Statistics Supplement" is a companion report to the "Annual Disability Statistics Compendium." The "Supplement" presents statistics on the same topics as the "Compendium," with additional categorizations by demographic characteristics including age, gender and race/ethnicity. In…

  2. Infrared diode laser spectroscopy

    Czech Academy of Sciences Publication Activity Database

    Civiš, Svatopluk; Cihelka, Jaroslav; Matulková, Irena

    2010-01-01

    Roč. 18, č. 4 (2010), s. 408-420 ISSN 1230-3402 R&D Projects: GA AV ČR IAA400400705 Institutional research plan: CEZ:AV0Z40400503 Keywords : FTIR spectroscopy * absorption spectroscopy * laser diodes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.027, year: 2010

  3. Acoustic force spectroscopy

    NARCIS (Netherlands)

    Sitters, G.; Kamsma, D.; Thalhammer, G.; Ritsch-Marte, M.; Peterman, E.J.G.; Wuite, G.J.L.

    2015-01-01

    Force spectroscopy has become an indispensable tool to unravel the structural and mechanochemical properties of biomolecules. Here we extend the force spectroscopy toolbox with an acoustic manipulation device that can exert forces from subpiconewtons to hundreds of piconewtons on thousands of

  4. Coherent atomic spectroscopy

    International Nuclear Information System (INIS)

    Garton, W.R.S.

    1988-01-01

    The Argonne Spectroscopy Laboratory, initiated and advanced over several decades by F.S. Tomkins and M. Fred, has been a major international facility. A range of collaborative work in atomic spectroscopy is selected to illustrate advances in experimental physics which have been made possible by combination of the talents of Tomkins and Fred with the unique facilities of the Argonne Laboratory. (orig.)

  5. Fourth annual report 1991

    International Nuclear Information System (INIS)

    1991-01-01

    The Independent Radiation Monitoring Scheme for Clwyd began its monitoring programme in Clwyd in 1988. This is the fourth report on the results of the radiation monitoring carried out within Clwyd. The historical reasons for the conception of the Radiation Monitoring Scheme are given in the First Annual Report together with the protocol of operation and detailed sampling and monitoring information. The fourth Annual Report identifies any changes in techniques that have occurred in the last twelve months together with the latest monitoring and analytical data. Samples of air, beach materials, coastal sand and silt, seaweed, meat, fish and milk were taken from various locations within the county. No significant charges in radiation levels were found when compared with data from previous years. The values have remained within the range currently being expected throughout the United Kingdom. (author)

  6. Renewable energy annual 1995

    International Nuclear Information System (INIS)

    1995-12-01

    The Renewable Energy Annual 1995 is the first in an expected series of annual reports the Energy Information Administration (EIA) intends to publish to provide a comprehensive assessment of renewable energy. This report presents the following information on the history, status, and prospects of renewable energy data: estimates of renewable resources; characterizations of renewable energy technologies; descriptions of industry infrastructures for individual technologies; evaluations of current market status; and assessments of near-term prospects for market growth. An international section is included, as well as two feature articles that discuss issues of importance for renewable energy as a whole. The report also contains a number of technical appendices and a glossary. The renewable energy sources included are biomass (wood), municipal solid waste, biomass-derived liquid fuels, geothermal, wind, and solar and photovoltaic

  7. Annual General Asssembly

    CERN Document Server

    Pension Fund

    2005-01-01

    All members and beneficiaries of the Pension Fund are invited to attend the Annual General Asssembly to be held in the CERN Council Chamber on Thursday 13 October 2005 at 14:30 The Agenda comprises: Opening Remarks (J. Bezemer) Results and presentation of the Annual Report 2004 - Role of asset classes in pension funds (C. Cuénoud). Copies of the 2004 Report are available from departmental secretariats. Package of measures aiming at equilibrating the Fund - Proposals by the Governing Board (J.-P. Matheys). Questions from members and beneficiaries. Persons wishing to ask questions are encouraged to submit them, where possible, in writing in advance, addressed to Mr C. Cuénoud, Administrator of the Fund. Conclusions (J. Bezemer). As usual, participants are invited to drinks after the assembly. NB The minutes of the 2004 General Assembly are available from the Administration of the Fund (tel.(+4122)767 27 42; e-mail Sophia.Revol@cern.ch)

  8. Annual General Asssembly

    CERN Multimedia

    2005-01-01

    All members and beneficiaries of the Pension Fund are invited to attend the Annual General Asssembly to be held in the CERN Council Chamber on Thursday 13 October 2005 at 14:30 The Agenda comprises: Opening Remarks (J. Bezemer) Results and presentation of the Annual Report 2004 - Role of asset classes in pension funds (C. Cuénoud) Copies of the 2004 Report are available from departmental secretariats. Package of measures aiming at equilibrating the Fund - Proposals by the Governing Board (J.-P. Matheys) Questions from members and beneficiaries Persons wishing to ask questions are encouraged to submit them, where possible, in writing in advance, addressed to Mr C. Cuénoud, Administrator of the Fund. Conclusions (J. Bezemer) As usual, participants are invited to drinks after the assembly. NB The minutes of the 2004 General Assembly are available from the Administration of the Fund (tel.(+4122)767 27 42; e-mail Sophia.Revol@cern.ch)

  9. Coal industry annual 1997

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-12-01

    Coal Industry Annual 1997 provides comprehensive information about US coal production, number of mines, prices, productivity, employment, productive capacity, and recoverable reserves. US Coal production for 1997 and previous years is based on the annual survey EIA-7A, Coal Production Report. This report presents data on coal consumption, coal distribution, coal stocks, coal prices, and coal quality for Congress, Federal and State agencies, the coal industry, and the general public. Appendix A contains a compilation of coal statistics for the major coal-producing States. This report includes a national total coal consumption for nonutility power producers that are not in the manufacturing, agriculture, mining, construction, or commercial sectors. 14 figs., 145 tabs.

  10. Annual recertification: fun? Wow!

    Science.gov (United States)

    Amos, A

    1994-01-01

    Learning is critical to fostering a knowledge base required for maintaining currency and furthering professional development. In the ever-changing field of nephrology, most skills practised in nursing are considered to be sanctioned medical acts or added nursing skills. Therefore, annual recertification of the skills designated as sanctioned medical acts is an expectation of the College of Nurses of Ontario. The Wellesley Hospital policy indicates one time only or annual approval of the added nursing skills. The article will discuss the use of games as a creative, non-threatening educational tool in the recertification/re-approval process currently in place at The Wellesley Hospital, renal programs. In the past two years, several games or alternative teaching strategies have been utilized to assist the staff in preparing for recertification. This paper will examine the advantages and disadvantages of utilizing alternative teaching formats. Commentary regarding the response of staff nurses, nursing management and education will be highlighted.

  11. Annual Energy Review 2007

    Energy Technology Data Exchange (ETDEWEB)

    Seiferlein, Katherine E. [USDOE Energy Information Administration (EIA), Washington, DC (United States)

    2008-06-01

    The Annual Energy Review (AER) is the Energy Information Administration's (EIA) primary report of annual historical energy statistics. For many series, data begin with the year 1949. Included are data on total energy production, consumption, and trade; overviews of petroleum, natural gas, coal, electricity, nuclear energy, renewable energy, international energy, as well as financial and environment indicators; and data unit conversion tables. Publication of this report is required under Public Law 95–91 (Department of Energy Organization Act), Section 205(c), and is in keeping with responsibilities given to the EIA under Section 205(a)(2), which states: “The Administrator shall be responsible for carrying out a central, comprehensive, and unified energy data and information program which will collect, evaluate, assemble, analyze, and disseminate data and information....”

  12. Petroleum marketing annual 1994

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-08-24

    The Petroleum Marketing Annual (PMA) provides information and statistical data on a variety of crude oils and refined petroleum products. The publication presents statistics on crude oil costs and refined petroleum products sales for use by industry, government, private sector analysis, educational institutions, and consumers. Data on crude oil include the domestic first purchase price, the fob and landed cost of imported crude oil, and the refiners` acquisition cost of crude oil. Refined petroleum product sales data include motor gasoline, distillates, residuals, aviation fuels, kerosene, and propane. The Petroleum Marketing Division, Office of Oil and Gas, Energy Information Administration ensures the accuracy, quality, and confidentiality of the published data in the Petroleum Marketing Annual. For this production, all estimates have been recalculated since their earlier publication in the Petroleum Marketing Monthly (PMM). These calculations made use of additional data and corrections that were received after the PMM publication date.

  13. NAGRA Annual report 2010

    International Nuclear Information System (INIS)

    2011-04-01

    This annual report presents the highlights of the activities carried out by the Swiss National Co-operative for the Disposal of Radioactive Wastes NAGRA during the year 2010. These include reviews by various commissions of the NAGRA co-operative's proposals for possible sites for nuclear waste repositories. Also, the enhancements made concerning information facilities for the general public at the co-operative's rock laboratories are mentioned. The operation of initial satellite-based precision measurement systems for movements in the earth's crust is noted. Organisational aspects and international co-operation are discussed. This annual report also looks at NAGRA's organisational structures and its commercial accounts. Appendices provide details on waste inventories and volumes and publications made in 2010. A selection of relevant internet addresses is also provided

  14. 1986 Annual Report

    International Nuclear Information System (INIS)

    1987-01-01

    This annual report describes the reasearch activity carried out during 1986 by the Fusion Department of the Italian Commision for Nuclear and Alternative Energy Sources (ENEA). The report outlines the main results obtained by the three major projects of the Fusion Department (Fusion Physics, Frascati Tokamak Upgrade, and Fusion Reactor Engineering), plus the divisional project Inertial Confinement mentioned separately because of its particular scientific content. Most of the research work was performed by the Fusion Department at its location at the ENEA Frascati Energy Research Center, but some work was also done elsewhere, or with recourse to other ENEA departments. The research activity described in this annual report was carried out with the frame of the Association Euratom-ENEA on Fusion, with the exception of some minor activities

  15. NAGRA Annual report 2010

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2011-04-15

    This annual report presents the highlights of the activities carried out by the Swiss National Co-operative for the Disposal of Radioactive Wastes NAGRA during the year 2010. These include reviews by various commissions of the NAGRA co-operative's proposals for possible sites for nuclear waste repositories. Also, the enhancements made concerning information facilities for the general public at the co-operative's rock laboratories are mentioned. The operation of initial satellite-based precision measurement systems for movements in the earth's crust is noted. Organisational aspects and international co-operation are discussed. This annual report also looks at NAGRA's organisational structures and its commercial accounts. Appendices provide details on waste inventories and volumes and publications made in 2010. A selection of relevant internet addresses is also provided

  16. International energy annual 1997

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1999-04-01

    The International Energy Annual presents an overview of key international energy trends for production, consumption, imports, and exports of primary energy commodities in over 220 countries, dependencies, and areas of special sovereignty. Also included are population and gross domestic product data, as well as prices for crude oil and petroleum products in selected countries. Renewable energy reported in the International Energy Annual includes hydroelectric power and geothermal, solar, and wind electric power. Also included are biomass electric power for Brazil and the US, and biomass, geothermal, and solar energy produced in the US and not used for electricity generation. This report is published to keep the public and other interested parties fully informed of primary energy supplies on a global basis. The data presented have been largely derived from published sources. The data have been converted to units of measurement and thermal values (Appendices E and F) familiar to the American public. 93 tabs.

  17. Renewable energy annual 1995

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-12-01

    The Renewable Energy Annual 1995 is the first in an expected series of annual reports the Energy Information Administration (EIA) intends to publish to provide a comprehensive assessment of renewable energy. This report presents the following information on the history, status, and prospects of renewable energy data: estimates of renewable resources; characterizations of renewable energy technologies; descriptions of industry infrastructures for individual technologies; evaluations of current market status; and assessments of near-term prospects for market growth. An international section is included, as well as two feature articles that discuss issues of importance for renewable energy as a whole. The report also contains a number of technical appendices and a glossary. The renewable energy sources included are biomass (wood), municipal solid waste, biomass-derived liquid fuels, geothermal, wind, and solar and photovoltaic.

  18. Nagra annual report 2013

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2014-07-01

    This annual report made by the Swiss National Cooperative for the Disposal of Radioactive Waste (NAGRA) takes a look at the cooperative’s activities and work done in 2013. Nagra’s task is recapitulated. Developments in 2013 concerning legislation, inventories of radioactive materials, sectorial planning and scientific and technical aspects are examined. Work done in the rock laboratories, in the public relations sector and consulting areas is looked at. Nagra’s organizational structure with its management, commissions and auditors is commented on and an organigram of the head office is presented. On the financial side of things, the annual financial statement with incomes, cash flow and accumulated accounts is presented as is the report made by the statutory auditors. An appendix to the report contains details on waste inventories and volumes, a list publications made in 2012 as well as Internet addresses and a glossary.

  19. Petroleum marketing annual 1994

    International Nuclear Information System (INIS)

    1995-01-01

    The Petroleum Marketing Annual (PMA) provides information and statistical data on a variety of crude oils and refined petroleum products. The publication presents statistics on crude oil costs and refined petroleum products sales for use by industry, government, private sector analysis, educational institutions, and consumers. Data on crude oil include the domestic first purchase price, the fob and landed cost of imported crude oil, and the refiners' acquisition cost of crude oil. Refined petroleum product sales data include motor gasoline, distillates, residuals, aviation fuels, kerosene, and propane. The Petroleum Marketing Division, Office of Oil and Gas, Energy Information Administration ensures the accuracy, quality, and confidentiality of the published data in the Petroleum Marketing Annual. For this production, all estimates have been recalculated since their earlier publication in the Petroleum Marketing Monthly (PMM). These calculations made use of additional data and corrections that were received after the PMM publication date

  20. Nagra annual report 2013

    International Nuclear Information System (INIS)

    2014-01-01

    This annual report made by the Swiss National Cooperative for the Disposal of Radioactive Waste (NAGRA) takes a look at the cooperative’s activities and work done in 2013. Nagra’s task is recapitulated. Developments in 2013 concerning legislation, inventories of radioactive materials, sectorial planning and scientific and technical aspects are examined. Work done in the rock laboratories, in the public relations sector and consulting areas is looked at. Nagra’s organizational structure with its management, commissions and auditors is commented on and an organigram of the head office is presented. On the financial side of things, the annual financial statement with incomes, cash flow and accumulated accounts is presented as is the report made by the statutory auditors. An appendix to the report contains details on waste inventories and volumes, a list publications made in 2012 as well as Internet addresses and a glossary