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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. [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

  3. 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

  4. 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...

  5. Theory for nonlinear dynamic force spectroscopy.

    Science.gov (United States)

    Björnham, Oscar; Andersson, Magnus

    2017-04-01

    Dynamic force spectroscopy (DFS) is an experimental technique that is commonly used to assess information on the strength, energy landscape, and lifetime of noncovalent bio-molecular interactions. DFS traditionally requires an applied force that increases linearly with time so that the bio-complex under investigation is exposed to a constant loading rate. However, tethers or polymers can modulate the applied force in a nonlinear manner. For example, bacterial adhesion pili and polymers with worm-like chain properties are structures that show nonlinear force responses. In these situations, the theory for traditional DFS cannot be readily applied. In this work, we expand the theory for DFS to also include nonlinear external forces while still maintaining compatibility with the linear DFS theory. To validate the theory, we modeled a bio-complex expressed on a stiff, an elastic, and a worm-like chain polymer, using Monte Carlo methods, and assessed the corresponding rupture force spectra. It was found that the nonlinear DFS (NLDFS) theory correctly predicted the numerical results. We also present a protocol suggesting an experimental approach and analysis method of the data to estimate the bond length and the thermal off-rate.

  6. 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

  7. 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.

  8. 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.)

  9. 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...

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

    CERN Document Server

    Kolev, Tsonko

    2011-01-01

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

  11. 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.)

  12. 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

  13. 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....

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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.

  19. 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

  20. 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.)

  1. Action spectroscopy for single-molecule reactions - Experiments and theory

    Science.gov (United States)

    Kim, Y.; Motobayashi, K.; Frederiksen, T.; Ueba, H.; Kawai, M.

    2015-05-01

    We review several representative experimental results of action spectroscopy (AS) of single molecules on metal surfaces using a scanning tunneling microscope (STM) by M. Kawai's group over last decade. The experimental procedures to observe STM-AS are described. A brief description of a low-temperature STM and experimental setup are followed by key experimental techniques of how to determine an onset bias voltage of a reaction and how to measure a current change associated with reactions and finally how to observe AS for single molecule reactions. The experimental results are presented for vibrationally mediated chemical transformation of trans-2-butene to 1.3-butadiene molecule and rotational motion of a single cis-2-butene molecule among four equivalent orientations on Pd(1 1 0). The AS obtained from the motion clearly detects more vibrational modes than inelastic electron tunneling spectroscopy with an STM. AS is demonstrated as a useful and novel single molecule vibrational spectroscopy. The AS for a lateral hopping of water dimer on Pt(1 1 1) is presented as an example of novelty. Several distinct vibrational modes are detected as the thresholds in the AS. The assignment of the vibrational modes determined from the analysis of the AS is made from a view of the adsorption geometry of hydrogen-bond donor or acceptor molecules in water dimer. A generic theory of STM-AS, i.e., a reaction rate or yield as a function of bias voltage, is presented using a single adsorbate resonance model for single molecule reactions induced by the inelastic tunneling current. Formulas for the reaction rate R (V) and Y (V) , i.e., reaction yield per electron Y (V) = eR (V) / I are derived. It provides a versatile framework to analyze any vibrationally mediated reactions of single adsorbates on metal surfaces. Numerical examples are presented to demonstrate generic features of the vibrational generation rate and Y (V) at different levels of approximations and to show how the effective

  2. 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

  3. 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

  4. Electron spectroscopy of carbon materials: experiment and theory

    International Nuclear Information System (INIS)

    El-Barbary, A A; Trasobares, S; Ewels, C P; Stephan, O; Okotrub, A V; Bulusheva, L G; Fall, C J; Heggie, M I

    2006-01-01

    We present a comparative spectroscopic study of carbon as graphite, diamond and C 60 using C1s K-edge electron energy-loss spectroscopy (EELS), X-ray emission spectroscopy, and theoretical modelling. The first principles calculations of these spectra are obtained in the local density approximation using a self-consistent Gaussian basis pseudo-potential method. Calculated spectra show excellent agreement with experiment and are able to discriminate not only between various carbon hybridisations but also local variation in environment. Core-hole effects on the calculated spectra are also investigated. For the first time, the EEL spectrum of carbyne is calculated

  5. Electron spectroscopy of carbon materials: experiment and theory

    Energy Technology Data Exchange (ETDEWEB)

    El-Barbary, A A [University of Sussex, School of Life Sciences, Falmer, Brighton, BN1 9QJ (United Kingdom); University of Ain-Shams, Faculty of Education, Department of Physics, Cairo (Egypt); Trasobares, S [Laboratoire de physique des Solides Batiment 510, Universite Paris Sud 91405, Orsay (France); Departamento de Ciencia de los Materiales Ingenieria Metalurgica Quimica Inorganica, Universidad de Cadiz, Apdo 40 Puerto Real, 11510-Cadiz (Spain); Ewels, C P [University of Sussex, School of Life Sciences, Falmer, Brighton, BN1 9QJ (United Kingdom); Stephan, O [Laboratoire de physique des Solides Batiment 510, Universite Paris Sud 91405, Orsay (France); Okotrub, A V [Nikolaev Institute of Inorganic Chemistry SB RAS, pr. Ak. Lavrentieva 3 (Russian Federation); Bulusheva, L G [Nikolaev Institute of Inorganic Chemistry SB RAS, pr. Ak. Lavrentieva 3 (Russian Federation); Fall, C J [ELCA Informatique SA, Avenue de la Harpe 22-24, CH-1000 Lausanne 13 (Switzerland); Heggie, M I [University of Sussex, School of Life Sciences, Falmer, Brighton, BN1 9QJ (United Kingdom)

    2006-02-22

    We present a comparative spectroscopic study of carbon as graphite, diamond and C{sub 60} using C1s K-edge electron energy-loss spectroscopy (EELS), X-ray emission spectroscopy, and theoretical modelling. The first principles calculations of these spectra are obtained in the local density approximation using a self-consistent Gaussian basis pseudo-potential method. Calculated spectra show excellent agreement with experiment and are able to discriminate not only between various carbon hybridisations but also local variation in environment. Core-hole effects on the calculated spectra are also investigated. For the first time, the EEL spectrum of carbyne is calculated.

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

    Energy Technology Data Exchange (ETDEWEB)

    PROJECT STAFF

    2002-12-01

    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).

  7. 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)

  8. 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

  9. 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.

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

    DEFF Research Database (Denmark)

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

    2011-01-01

    We present a detailed study of the electronic structure of europium nitride (EuN), comparing spectroscopic data to the results of advanced electronic structure calculations. We demonstrate the epitaxial growth of EuN films, and show that in contrast to other rare-earth nitrides successful growth...... and XES) at the nitrogen K edge are compared to several different theoretical models, namely, local spin density functional theory with Hubbard U corrections (LSDA+U), dynamic mean field theory (DMFT) in the Hubbard-I approximation, and quasiparticle self-consistent GW (QSGW) calculations. The DMFT...

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Di Sabatino, S.; Romaniello, P. [Laboratoire de Physique Théorique, CNRS, IRSAMC, Université Toulouse III–Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex, France and ETSF (France); Berger, J. A. [Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université Toulouse III–Paul Sabatier, CNRS, 118 Route de Narbonne, 31062 Toulouse Cedex, France and ETSF (France); Reining, L. [Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA-DSM, 91128 Palaiseau, France and ETSF (France)

    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.

  17. Alkali metal ion binding to glutamine and glutamine derivatives investigated by infrared action spectroscopy and theory

    NARCIS (Netherlands)

    Bush, M. F.; Oomens, J.; Saykally, R. J.; Williams, E. R.

    2008-01-01

    The gas-phase structures of alkali-metal cationized glutamine are investigated by using both infrared multiple photon dissociation (TRMPD) action spectroscopy, utilizing light generated by a free electron laser, and theory. The IRMPD spectra contain many similarities that are most consistent with

  18. A Classical Test Theory Analysis of the Light and Spectroscopy Concept Inventory National Study Data Set

    Science.gov (United States)

    Schlingman, Wayne M.; Prather, Edward E.; Wallace, Colin S.; Brissenden, Gina; Rudolph, Alexander L.

    2012-01-01

    This paper is the first in a series of investigations into the data from the recent national study using the Light and Spectroscopy Concept Inventory (LSCI). In this paper, we use classical test theory to form a framework of results that will be used to evaluate individual item difficulties, item discriminations, and the overall reliability of the…

  19. 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.)

  20. 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

  1. 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.

  2. 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.

  3. 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.

  4. Quasi-Classical Theory of Tunneling Spectroscopy in Superconducting Topological Insulator

    Science.gov (United States)

    Takami, Shota; Yada, Keiji; Yamakage, Ai; Sato, Masatoshi; Tanaka, Yukio

    2014-06-01

    We develop a theory of tunneling spectroscopy in superconducting topological insulator (STI), i.e., superconducting state of a carrier-doped topological insulator. Based on the quasi-classical approximation, we obtain an analytical expression of the energy dispersion of surface Andreev bound states (ABSs) and a compact formula for tunneling conductance of normal metal/STI junctions. The obtained compact formula of tunneling conductance makes the analysis of experimental data easy. As an application of our theory, we study tunneling conductance in CuxBi2Se3. We reveal that our theory reproduces the previous results by Yamakage et al. [http://dx.doi.org/10.1103/PhysRevB.85.180509, Phys. Rev. B 85, 180509(R) (2012)]. We further study magneto-tunneling spectroscopy in the presence of external magnetic fields, where the energy of quasiparticles is shifted by the Doppler effect. By rotating magnetic fields in the basal plane, we can distinguish between two different topological superconducting states with and without point nodes, in their magneto-tunneling spectra.

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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...

  10. 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

  11. 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...

  12. spectroscopy

    African Journals Online (AJOL)

    Aghomotsegin

    2015-10-14

    Oct 14, 2015 ... Full Length Research Paper. Determination of lactic acid bacteria in Kaşar cheese and identification by Fourier transform infrared (FTIR) spectroscopy. İlkay Turhan1* and Zübeyde Öner2. 1Department of Nutrition and Dietetic, School of Health Sciences, T.C.Istanbul Arel University, 34537 Buyukcekmece /.

  13. Interactions of Mono- and Divalent Metal Ions with Aspartic and Glutamic Acid Investigated with IR Photodissociation Spectroscopy and Theory

    NARCIS (Netherlands)

    O' Brien, J. T.; Prell, J. S.; Steill, J. D.; Oomens, J.; Williams, E. R.

    2008-01-01

    The interaction of metal ions with aspartic (Asp) and glutamic (Glu) acid and the role of gas-phase acidity on zwitterionic stability were investigated using infrared photodissociation spectroscopy in the spectral range 950-1900 cm(-1) and by hybrid density functional theory. Lithium ions interact

  14. 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

  15. Structure and property investigations of TDO in aqueous phase by density functional theory, UV absorption, and Raman spectroscopy.

    Science.gov (United States)

    Shao, Jianzhong; Liu, Xiaoyun; Chen, Pin; Wu, Qiuxia; Zheng, Xuming; Pei, Kemei

    2014-05-01

    Density functional theory, UV absorption, and Raman spectroscopy are used to investigate the structure and properties of TDO in aqueous solution. The equilibrium structures, UV absorption spectra, interaction energies, and Raman spectroscopy data of TDO, AIMSA, and 12 TDO or AIMSA clusters are calculated. Raman spectroscopy experiments are carried out by 488 and 208 nm laser excitation. The Raman spectra of TDO in solid and aqueous phases have been compared, and the most possible structure for TDO in aqueous phase was deduced from analysis of the DFT calculations for the examined models, the experimental UV absorption spectrum, and Raman spectra of TDO. The interaction energy results show that TDO's solubility in water is originated from the TDO-water cyclic oligomer. The calculated UV absorption and Raman spectra of the I2·2H2O-cyc cluster model agree with the experimental results of TDO in aqueous solution very well.

  16. Institute for Nuclear Theory. Annual report No. 3, 1 March 1992--28 February 1993

    Energy Technology Data Exchange (ETDEWEB)

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

    1993-07-01

    This report briefly discussion the following programs of the Institute for Nuclear Theory: fundamental interactions in nuclei; strangeness in hadrons and nuclei; microscopic nuclear structure theory; nuclear physics in atoms and molecules; phenomenology and lattice QCD; and large amplitude collective motion.

  17. 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…

  18. 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.

  19. Covalency in Metal-Oxygen Multiple Bonds Evaluated Using Oxygen K-edge Spectroscopy and Electronic Structure Theory

    Energy Technology Data Exchange (ETDEWEB)

    Minasian, Stefan G.; Keith, Jason M.; Batista, Enrique R.; Boland, Kevin S.; Bradley, Joseph A.; Daly, Scott R.; Kozimor, Stosh A.; Lukens, Wayne W.; Martin, Richard L.; Nordlund, Dennis; Seidler, Gerald T.; Shuh, David K.; Sokaras, Dimosthenis; Tyliszczak, Tolek; Wagner, Gregory L.; Weng, Tsu-Chein; Yang, Ping

    2014-01-01

    Advancing theories of how metal oxygen bonding influences metal oxo properties can expose new avenues for innovation in materials science, catalysis, and biochemistry. Historically, spectroscopic analyses of the transition metal peroxyanions, MO4x-, have formed the basis for new M O bonding theories. Herein, relative changes in M O orbital mixing in MO42- (M = Cr, Mo, W) and MO41- (M = Mn, Tc, Re) are evaluated for the first time by non-resonant inelastic X-ray scattering, X-ray absorption spectroscopy using fluorescence and transmission (via a scanning transmission X-ray microscope), and linear-response density functional theory. The results suggest that moving from Group 6 to Group 7 or down the triads increases M O e () mixing. Meanwhile, t2 mixing ( + ) remains relatively constant within the same Group. These unexpected changes in frontier orbital energy and composition are evaluated in terms of periodic trends in d orbital energy and radial extension.

  20. 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...

  1. 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.)

  2. 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)

  3. 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)

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

    Energy Technology Data Exchange (ETDEWEB)

    PROJECT STAFF

    2004-12-01

    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).

  5. 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

  6. Spectroscopy of SU(4) lattice gauge theory with fermions in the two index anti-symmetric representation

    OpenAIRE

    DeGrand, Thomas; Liu, Yuzhi; Neil, Ethan T.; Shamir, Yigal; Svetitsky, Benjamin

    2014-01-01

    We present a study of spectroscopy of SU(4) lattice gauge theory coupled to two flavors of Dirac fermions in the anti-symmetric two index representation. The fermion representation is real, and the pattern of chiral symmetry breaking is SU(2Nf) -> SO(2Nf) with Nf flavors of Dirac fermions. It is an interesting generalization of QCD, for several reasons: it allows direct exploration of an alternate large Nc expansion, it can be simulated at non-zero chemical potential with no sign problem, and...

  7. 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

  8. 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...

  9. Raman spectroscopy in solid state physics and material science. Theory, techniques and applications

    International Nuclear Information System (INIS)

    Lucazeau, G.; Abello, L.

    1995-01-01

    After a brief survey of the basic concepts of Raman scattering, we shall underline the specificities of the Raman spectroscopy as a characterization tool of solid materials. Most of the examples presented here have been selected among results which have been obtained recently in our laboratory. The micro-Raman technique provides a convenient way for investigating heterogeneities in ceramics and thin films. As a first example we show how the electric properties of the pure an doped BaCeO 3 perovskites are strongly dominated by the different phase transitions which take place in these compounds. We show in particular the advantage of the coupling of impedance and Raman spectroscopy when studying the influence of the chemical composition of the atmospheres and of the temperature on the electric properties of the ceramic. Unexpectedly, new concepts for explaining the phase transition mechanism in this structural family are provided by this study. A second example is borrowed from the characterization of a film made of a protonic conductor-doped polymer. A second kind of structural information which can be delivered by micro-Raman spectroscopy is related to the characterization of thermo-mechanical stresses in thin films of semi-conducting compounds in the Si-Ge system. It is well known that the gap and thus the electric properties are strongly dependent on the stress state of the material. The stress field induced either by an indenter, by a controlled flexion or by laser heating has been studied by Raman spectroscopy and is presented here. The pulsed Raman spectroscopy offers the possibility to characterize samples in strongly emissive atmospheres or submitted to strong perturbations of a short duration. The in situ characterization of diamond films in a plasma-assisted CVD reactor is briefly mentioned, another example is provided by a crystal of LaF 3 in which on a nanosecond scale different fluorescence processes are time-resolved and separated from the Raman

  10. Structural analysis of the antimalarial drug halofantrine by means of Raman spectroscopy and density functional theory calculations.

    Science.gov (United States)

    Frosch, Torsten; Popp, Jürgen

    2010-01-01

    The structure of the antimalarial drug halofantrine is analyzed by means of density functional theory (DFT) calculations, IR, and Raman spectroscopy. Strong, selective enhancements of the Raman bands of halofantrine at 1621 and 1590 cm(-1) are discovered by means of UV resonance Raman spectroscopy with excitation wavelength lambda(exc)=244 nm. These signal enhancements can be exploited for a localization of small concentrations of halofantrine in a biological environment. The Raman spectrum of halofantrine is calculated by means of DFT calculations [B3LYP/6-311+G(d,p)]. The calculation is very useful for a thorough mode assignment of the Raman bands of halofantrine. The strong bands at 1621 and 1590 cm(-1) in the UV Raman spectrum are assigned to combined C[Double Bond]C stretching vibrations in the phenanthrene ring of halofantrine. These bands are considered as putative marker bands for pipi interactions with the biological target molecules. The calculation of the electron density demonstrates a strong distribution across the phenanthrene ring of halofantrine, besides the electron withdrawing effect of the Cl and CF(3) substituents. This strong and even electron density distribution supports the hypothesis of pipi stacking as a possible mode of action of halofantrine. Complementary IR spectroscopy is performed for an investigation of vibrations of polar functional groups of the halofantrine molecule.

  11. Experiment and theory confirm that UV laser photodissociation spectroscopy can distinguish protomers formed via electrospray.

    Science.gov (United States)

    Matthews, Edward; Dessent, Caroline E H

    2017-07-14

    The identification of protonation sites in electrosprayed molecules remains a challenge in contemporary physical science. We present the first demonstration that low-resolution, UV laser photodissociation spectroscopy can be applied in situ to identify the protomers of para-aminobenzoic acid (PABA) formed via electrospray from a single solution. Electronic absorption spectra are recorded via photodepletion and photofragmentation for PABA electrosprayed from solutions of water and acetonitrile. Using this approach, two protomers can be straightforwardly identified, with only the carboxylic acid protomer being produced on electrospray from water while the amine-protonated isomer dominates upon electrospray from acetonitrile. High-level SORCI and MRCI calculations are presented to provide insight into the origin of the distinctive electronic spectra displayed by the protomers. Our results are in excellent agreement with previous PABA studies conducted using established techniques, and demonstrate that UV photodissociation spectroscopy of electrosprayed ions has potential as a new diagnostic tool for identifying protomeric species.

  12. Theory and Application of Electrochemical Impedance Spectroscopy for Fuel Cell Characterization

    OpenAIRE

    Wagner, Norbert; Friedrich, K. Andreas

    2011-01-01

    Separation of different electrochemical and ohmic contributions to the current/voltage U(i) characteristics requires additional experimental techniques like Electrochemical Impedance Spectroscopy (EIS). The application of EIS is an approach to determine parameters which have proved to be indispensable for the characterization and development of fuel cell electrodes and electrolyte electrode assemblies [1]. By varying the operating conditions of the fuel cell and by simulation of the measu...

  13. Theory and Application of Electrochemical Impedance Spectroscopy for Fuel Cell Characterization

    OpenAIRE

    Wagner, N.; Schiller, G.; Friedrich, K.A.

    2010-01-01

    Separation of different electrochemical and ohmic contributions to the current/voltage U(i) characteristics requires additional experimental techniques like Electrochemical Impedance Spectroscopy (EIS). The application of EIS is an approach to determine parameters which have proved to be indispensable for the characterization and development of fuel cell electrodes and electrolyte electrode assemblies. By varying the operating conditions of the fuel cell and by simulation of the measured ...

  14. Spectroscopy of four-dimensional N = 1 supersymmetric SU(3 Yang-Mills theory

    Directory of Open Access Journals (Sweden)

    Steinhauser Marc

    2018-01-01

    Full Text Available Supersymmetric gauge theories are an important building block for extensions of the standard model. As a first step towards Super-QCD we investigate the pure gauge sector with gluons and gluinos on the lattice, in particular the low energy mass spectrum: meson-like gluinoballs, gluino-glueballs and pure glueballs. We report on some first calculations performed with clover improved Wilson fermions on rather small lattices. The supersymmetric continuum limit and particle masses are discussed and compared to predictions from effective field theory.

  15. 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

  16. 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.

  17. Structure and vibrations of glutathione studied by vibrational spectroscopy and density functional theory.

    Science.gov (United States)

    Singh, Gurpreet; Dogra, Sukh Dev; Kaur, Sarvpreet; Tripathi, S K; Prakash, Satya; Rai, Bimal; Saini, G S S

    2015-01-01

    The vibrational properties of glutathione have been investigated by infrared absorption and Raman spectroscopic techniques, and density functional theory calculations at the B3LYP/6-31+G(d,p) level. Assignments of all the experimentally observed vibrational bands have been done with the help of simulated vibrational spectra and potential energy distribution calculations of glutathione water cluster, which includes the effect of hydrogen bonding. Optimized molecular parameters of energy minimized structure have been compared with the available experimental values. Calculated molecular parameters of glutathione-water cluster match well with the experimental values. Some of the calculated molecular parameters and vibrational frequencies of vapor phase glutathione-water cluster suggest participation of some atoms of glutathione in hydrogen bonding. Experimentally observed UV-Visible absorption spectrum of glutathione has also been reported. Observed band at 203 nm has been assigned to electronic transitions calculated with time dependent density functional theory. Copyright © 2015 Elsevier B.V. All rights reserved.

  18. 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

  19. Trace explosives detection using photo-thermal infrared imaging spectroscopy (PT-IRIS): theory, modeling, and detection algorithms

    Science.gov (United States)

    Furstenberg, Robert; Kendziora, Christopher A.; Papantonakis, Michael R.; Nguyen, Viet; Byers, Jeff; McGill, R. Andrew

    2015-05-01

    We are developing a technology for stand-off detection based on photo-thermal infrared imaging spectroscopy (PT-IRIS). In this approach, one or more infrared (IR) quantum cascade lasers are tuned to strong absorption bands in the analytes and directed at the sample while an IR focal plane array is used to image the subsequent thermal emissions. In this paper we present recent advances in the theory and numerical modeling of photo-thermal imaging and spectroscopy of particulates on flat substrates. We compare the theoretical models with experimental data taken on our mobile cart-based PT-IRIS system. Synthetic data of the photo-thermal response was calculated for a wide range of analytes, substrates, particle sizes, and analyte mass loadings using their known thermo-physical and optical properties. These synthetic data sets can now be generated quickly and were used to accelerate the development of detection algorithms. The performance of detection algorithms will also be discussed.

  20. Mineral inversion for element capture spectroscopy logging based on optimization theory

    Science.gov (United States)

    Zhao, Jianpeng; Chen, Hui; Yin, Lu; Li, Ning

    2017-12-01

    Understanding the mineralogical composition of a formation is an essential key step in the petrophysical evaluation of petroleum reservoirs. Geochemical logging tools can provide quantitative measurements of a wide range of elements. In this paper, element capture spectroscopy (ECS) was taken as an example and an optimization method was adopted to solve the mineral inversion problem for ECS. This method used the converting relationship between elements and minerals as response equations and took into account the statistical uncertainty of the element measurements and established an optimization function for ECS. Objective function value and reconstructed elemental logs were used to check the robustness and reliability of the inversion method. Finally, the inversion mineral results had a good agreement with x-ray diffraction laboratory data. The accurate conversion of elemental dry weights to mineral dry weights formed the foundation for the subsequent applications based on ECS.

  1. Theory of spin inelastic tunneling spectroscopy for superconductor-superconductor and superconductor-metal junctions

    Science.gov (United States)

    Berggren, P.; Fransson, J.

    2015-05-01

    We address the tunneling conductance and spin inelastic tunneling spectroscopy of localized paramagnetic moments in a superconducting environment, pertaining to recent measurements on Fe-octaethylporphyrin-chloride using superconducting scanning tunneling microscopy. We demonstrate that the Cooper pair correlations in the tip and substrate generate a finite uniaxial anisotropy field acting on the local spin moment, and we argue that this field may be a source for the observed changes in the conductance spectrum for decreasing distance between the scanning tunneling tip and the local magnetic moment. We make a side-by-side comparison between the superconductor-superconductor junction and normal-metal-superconductor junction, and find qualitative agreement between the two setups while quantitative differences become explicit. When simulating the effects of electron pumping, we obtain additional peaks in the conductance spectrum that can be attributed to excitations between higher-energy spin states. The transverse anisotropy field couples basis states of the local spin which opens for transitions between spin states that are otherwise forbidden by conservation of angular momentum. Finally, we explore the influences of temperature, which tend to enable in-gap transitions, and an external magnetic field, which enables deeper studies of the spin excitation spectrum. We especially notice the appearance of a low and high excitation peak on each side of the main coherence peak as an imprint of transitions between the Zeeman split ground states.

  2. 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

    2009-04-22

    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.

  3. 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

  4. Vibrational spectroscopy and density functional theory analysis of 3-O-caffeoylquinic acid

    Science.gov (United States)

    Mishra, Soni; Tandon, Poonam; Eravuchira, Pinkie J.; El-Abassy, Rasha M.; Materny, Arnulf

    2013-03-01

    Density functional theory (DFT) calculations are being performed to investigate the geometric, vibrational, and electronic properties of the chlorogenic acid isomer 3-CQA (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid), a major phenolic compound in coffee. DFT calculations with the 6-311G(d,p) basis set produce very good results. The electrostatic potential mapped onto an isodensity surface has been obtained. A natural bond orbital analysis (NBO) has been performed in order to study intramolecular bonding, interactions among bonds, and delocalization of unpaired electrons. HOMO-LUMO studies give insights into the interaction of the molecule with other species. The calculated HOMO and LUMO energies indicate that a charge transfer occurs within the molecule.

  5. 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.

  6. Vibrational spectroscopy investigation and density functional theory calculations on (E)-N'-(4-methoxybenzylidene) benzohydrazide.

    Science.gov (United States)

    Saleem, H; Subashchandrabose, S; Ramesh Babu, N; Syed Ali Padusha, M

    2015-05-15

    The FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N'-(4-methoxybenzylidene) benzohydrazide (MBBH) have been recorded and analyzed. The optimized geometrical parameters were calculated. The complete vibrational assignments were performed on the basis of TED of the vibrational modes, calculated with the help of SQM method. NBO analysis has been carried out to explore the hyperconjugative interactions and their second order stabilization energy within the molecule. The molecular orbitals (MO's) and its energy gap were studied. The first order hyperpolarizability (β0) and related properties (β, α0, Δα) of MBBH are also calculated. All theoretical calculations were performed on the basis of B3LYP/6-311++G(d,p) level of theory. Copyright © 2015 Elsevier B.V. All rights reserved.

  7. Orientation of Pterin-6-Carboxylic Acid on Gold Capped Silicon Nanopillars Platforms: Surface Enhanced Raman Spectroscopy and Density Functional Theory Studies

    DEFF Research Database (Denmark)

    Castillo, John J.; Rozo, Ciro E.; Bertel, Linda

    2016-01-01

    The orientation of pterin-6-carboxylic acid on gold nanopillars was investigated by surface enhanced Raman spectroscopy and density functional theory methods. The experimentally vibrations from pterin-6-COOH free and attached to the Au surface display vibration features indicating chemical...

  8. 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

  9. 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

  10. 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.

  11. 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

  12. Temperature- and pressure-dependent infrared spectroscopy of 1-butyl-3-methylimidazolium trifluoromethanesulfonate: A dipolar coupling theory analysis.

    Science.gov (United States)

    Burba, Christopher M; Chang, Hai-Chou

    2018-03-15

    Continued growth and development of ionic liquids requires a thorough understanding of how cation and anion molecular structure defines the liquid structure of the materials as well as the various properties that make them technologically useful. Infrared spectroscopy is frequently used to assess molecular-level interactions among the cations and anions of ionic liquids because the intramolecular vibrational modes of the ions are sensitive to the local potential energy environments in which they reside. Thus, different interaction modes among the ions may lead to different spectroscopic signatures in the vibrational spectra. Charge organization present in ionic liquids, such as 1-butyl-3-methylimidazolium trifluoromethanesulfonate ([C 4 mim]CF 3 SO 3 ), is frequently modeled in terms of a quasicrystalline structure. Highly structured quasilattices enable the dynamic coupling of vibrationally-induced dipole moments to produce optical dispersion and transverse optical-longitudinal optical (TO-LO) splitting of vibrational modes of the ionic liquid. According to dipolar coupling theory, the degree of TO-LO splitting is predicted to have a linear dependence on the number density of the ionic liquid. Both temperature and pressure will affect the number density of the ionic liquid and, therefore, the amount of TO-LO splitting for this mode. Therefore, we test these relationships through temperature- and pressure-dependent FT-IR spectroscopic studies of [C 4 mim]CF 3 SO 3 , focusing on the totally symmetric SO stretching mode for the anion, ν s (SO 3 ). Increased temperature decreases the amount of TO-LO splitting for ν s (SO 3 ), whereas elevated pressure is found to increase the amount of band splitting. In both cases, the experimental observations follow the general predictions of dipolar coupling theory, thereby supporting the quasilattice model for this ionic liquid. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. Temperature- and pressure-dependent infrared spectroscopy of 1-butyl-3-methylimidazolium trifluoromethanesulfonate: A dipolar coupling theory analysis

    Science.gov (United States)

    Burba, Christopher M.; Chang, Hai-Chou

    2018-03-01

    Continued growth and development of ionic liquids requires a thorough understanding of how cation and anion molecular structure defines the liquid structure of the materials as well as the various properties that make them technologically useful. Infrared spectroscopy is frequently used to assess molecular-level interactions among the cations and anions of ionic liquids because the intramolecular vibrational modes of the ions are sensitive to the local potential energy environments in which they reside. Thus, different interaction modes among the ions may lead to different spectroscopic signatures in the vibrational spectra. Charge organization present in ionic liquids, such as 1-butyl-3-methylimidazolium trifluoromethanesulfonate ([C4mim]CF3SO3), is frequently modeled in terms of a quasicrystalline structure. Highly structured quasilattices enable the dynamic coupling of vibrationally-induced dipole moments to produce optical dispersion and transverse optical-longitudinal optical (TO-LO) splitting of vibrational modes of the ionic liquid. According to dipolar coupling theory, the degree of TO-LO splitting is predicted to have a linear dependence on the number density of the ionic liquid. Both temperature and pressure will affect the number density of the ionic liquid and, therefore, the amount of TO-LO splitting for this mode. Therefore, we test these relationships through temperature- and pressure-dependent FT-IR spectroscopic studies of [C4mim]CF3SO3, focusing on the totally symmetric Ssbnd O stretching mode for the anion, νs(SO3). Increased temperature decreases the amount of TO-LO splitting for νs(SO3), whereas elevated pressure is found to increase the amount of band splitting. In both cases, the experimental observations follow the general predictions of dipolar coupling theory, thereby supporting the quasilattice model for this ionic liquid.

  14. 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

  15. 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

  16. 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.)

  17. 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.

  18. Pressure dependence of the lattice dynamics of diaspore, α-AlO(OH), from Raman spectroscopy and density functional perturbation theory

    Science.gov (United States)

    San Juan-Farfán, Roberto E.; Bayarjargal, Lkhamsuren; Winkler, Björn; Haussühl, Eiken; Avalos-Borja, Miguel; Refson, Keith; Milman, Victor

    2011-10-01

    We have measured the pressure-induced change in the lattice dynamics of diaspore, α-AlO(OH), by in situ Raman spectroscopy up to 25 GPa. The spectra are evaluated by density functional perturbation theory-based atomistic model calculations. The assignment of calculated to experimentally observed Raman bands is based on the calculation of Raman intensities. We discuss the accuracy of the approach employed for these calculations and explain the relative magnitudes of mode Grüneisen parameters.

  19. 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...... geometry and the vibration modes are in very good agreement with the results of density functional theory calculations....

  20. Density Functional Theory Modeling of Low-Loss Electron Energy-Loss Spectroscopy in Wurtzite III-Nitride Ternary Alloys.

    Science.gov (United States)

    Eljarrat, Alberto; Sastre, Xavier; Peiró, Francesca; Estradé, Sónia

    2016-06-01

    In the present work, the dielectric response of III-nitride semiconductors is studied using density functional theory (DFT) band structure calculations. The aim of this study is to improve our understanding of the features in the low-loss electron energy-loss spectra of ternary alloys, but the results are also relevant to optical and UV spectroscopy results. In addition, the dependence of the most remarkable features with composition is tested, i.e. applying Vegard's law to band gap and plasmon energy. For this purpose, three wurtzite ternary alloys, from the combination of binaries AlN, GaN, and InN, were simulated through a wide compositional range (i.e., Al x Ga1-x N, In x Al1-x N, and In x Ga1-x N, with x=[0,1]). For this DFT calculations, the standard tools found in Wien2k software were used. In order to improve the band structure description of these semiconductor compounds, the modified Becke-Johnson exchange-correlation potential was also used. Results from these calculations are presented, including band structure, density of states, and complex dielectric function for the whole compositional range. Larger, closer to experimental values, band gap energies are predicted using the novel potential, when compared with standard generalized gradient approximation. Moreover, a detailed analysis of the collective excitation features in the dielectric response reveals their compositional dependence, which sometimes departs from a linear behavior (bowing). Finally, an advantageous method for measuring the plasmon energy dependence from these calculations is explained.

  1. 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

  2. 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.

  3. Hadron Spectroscopy

    International Nuclear Information System (INIS)

    Binon, F.; Frere, J.M.; Peigneux, J.P.

    1989-01-01

    HADRON 89 is the third of a series of biennial conferences on hadron spectroscopy which are now replacing the former separate meson and baryon spectroscopy conferences. The first one, HADRON 85, was held at the University of Maryland. The second one, HADRON 87, has taken place at KEK in Tsukuba in Japan. This conference is divided into 7 sessions bearing on: - session 1 Light mesons and exotics (19 conferences) - session 2 Light mesons and exotics-theory-phonomenology (15 conferences) - session 3 Theoretical problems (14 conferences) - session 4 New detectors factories (9 conferences) - session 5 Baryons (7 conferences) - session 6 Heavy flavor spectroscopy (7 conferences) - session 7 Concluding hadron 89 (3 conferences)

  4. Testing the theory of colliding winds: the periastron passage of 9 Sagittarii. I. X-ray and optical spectroscopy

    Science.gov (United States)

    Rauw, G.; Blomme, R.; Nazé, Y.; Spano, M.; Mahy, L.; Gosset, E.; Volpi, D.; van Winckel, H.; Raskin, G.; Waelkens, C.

    2016-05-01

    Context. The long-period, highly eccentric O-star binary 9 Sgr, known for its non-thermal radio emission and its relatively bright X-ray emission, went through its periastron in 2013. Aims: Such an event can be used to observationally test the predictions of the theory of colliding stellar winds over a broad range of wavelengths. Methods: We conducted a multi-wavelength monitoring campaign of 9 Sgr around the 2013 periastron. In this paper, we focus on X-ray observations and optical spectroscopy. Results: The optical spectra allow us to revisit the orbital solution of 9 Sgr and to refine its orbital period to 9.1 years. The X-ray flux is maximum at periastron over all energy bands, but with clear differences as a function of energy. The largest variations are observed at energies above 2 keV, whilst the spectrum in the soft band (0.5-1.0 keV) remains mostly unchanged, indicating that it arises far from the collision region, in the inner winds of the individual components. The level of the hard emission at periastron clearly deviates from the 1 /r relation expected for an adiabatic wind-interaction zone, whilst this relation seems to hold at the other phases that are covered by our observations. The spectra taken at phase 0.946 reveal a clear Fe xxv line at 6.7 keV, but no such line is detected at periastron (φ = 0.000), although a simple model predicts a strong line that should be easily visible in the data. Conclusions: The peculiarities of the X-ray spectrum of 9 Sgr could reflect the effect of radiative inhibition as well as a phase-dependent efficiency of particle acceleration on the shock properties. Based on observations with XMM-Newton, an ESA Science Mission with instruments and contributions directly funded by ESA Member states and the USA (NASA). Also based on observations collected at the European Southern Observatory (La Silla, Chile) and with the Mercator Telescope operated on the island of La Palma by the Flemish Community, at the Spanish

  5. 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

  6. 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)

  7. An implementation of core level spectroscopies in a real space Projector Augmented Wave density functional theory code

    DEFF Research Database (Denmark)

    Ljungberg, M.P.; Mortensen, Jens Jørgen; Pettersson, L.G.M.

    2011-01-01

    We describe the implementation of K-shell core level spectroscopies (X-ray absorption (XAS), X-ray emission (XES), and X-ray photoemission (XPS)) in the real-space-grid-based Projector Augmented Wave (PAW) GPAW code. The implementation for XAS is based on the Haydock recursion method avoiding...

  8. 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.

  9. 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.

  10. 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.

  11. Valence and conduction band edges of selenide and sulfide-based kesterites—a study by x-ray based spectroscopy and ab initio theory

    Science.gov (United States)

    Olar, Tetiana; Manoharan, Archana; Draxl, Claudia; Calvet, Wolfram; Ümsur, Bünyamin; Parvan, Vladimir; Chacko, Binoy; Xie, Haibing; Saucedo, Edgardo; Valle-Rios, Laura Elisa; Neldner, Kai; Schorr, Susan; Lux-Steiner, Martha Ch; Lauermann, Iver

    2017-10-01

    Thin film solar cells based on the kesterite material with the general composition Cu2ZnSn(Se,S)4 can be a substitute for the more common chalcopyrites (Cu(In,Ga)(Se,S)2) with a similar band gap range. When replacing the anion sulfide with selenide, the optical band gap of kesterite changes from 1.5 to 1 eV. Here we report on a study of the valence band maximum and conduction band minimum energies of kesterites with either S or Se as the anion. Knowing these positions is crucial for the design of solar cells in order to match the bands of the absorber material with those of the subsequent functional layers like buffer or window layer. Their relative positions were studied using photoelectron spectroscopy of the valence band edge and x-ray absorption spectroscopy of the cations Cu, Zn, and Sn, respectively. The experimental results are interpreted and confirmed in terms of calculations based on density-functional theory and the GW approach of the many-body theory.

  12. Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes

    Science.gov (United States)

    Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

    2018-03-01

    The non-resonant X-ray emission spectroscopy of fullerenes and carbon nanotubes is studied with density functional theory in conjunction with short-range corrected functionals. For C60 and C70 the X-ray emission spectra are insensitive to modest structural changes, and absorption onto the fullerene cage has the greatest effect with a broader less structured band observed with the high energy π band reduced in intensity. For carbon nanotubes the X-ray emission spectra are shown to be weakly dependent on the length and chirality of the nanotube. However, some variation with the diameter of the tube is observed in both resonant and non-resonant spectra.

  13. 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.

  14. 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...

  15. 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.

  16. 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.

  17. Theory of in situ measurement of wave-vector-dependent dynamic susceptibility and ESR spectroscopy using the ac Josephson effect

    Energy Technology Data Exchange (ETDEWEB)

    Barnes, S.E.; Mehran, F.

    1986-10-01

    The elementary theory of in situ measurements of the wave-vector-dependent dynamic susceptibility chi(q,..omega..) in superconductor-insulator-superconductor (SIS) and superconductor--normal-metal--superconductor (SNS) Josephson junctions is presented in some detail. The theory for more complicated SISN and SINS junctions is also described. In addition, the theory of point-contact and superconducting quantum interference device geometries, relevant to the recent experiments of Baberschke, Bures, and Barnes is developed. Involved is a detailed application of the Maxwell and London equations along with the distributed Josephson effect. In a measurement of chi(q,..omega..), the frequency ..omega.. is determined by the relation 2eV/sub 0/ = h-dash-bar..omega.. where V/sub 0/ is the voltage applied across the junction, and the wave vector q is determined by the relation 2edB/sub 0/ = h-dash-barq where d is the effective width of the junction and B/sub 0/ is the magnetic field applied perpendicular to the direction of the current. The relative merits of the different types of junctions are discussed and the expected signal strengths are estimated. The limitations for the maximum measurable frequency and wave vector are also given. It seems probable that the proposed technique can be used to measure spin-wave branches from zero wave vector up to about 10% of the way to the Brillouin zone edge.

  18. 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.

  19. Actinides in silicate glasses and melts and on mineral surfaces: information on local co-ordination environments from XAFS spectroscopy and bond valence theory

    International Nuclear Information System (INIS)

    Brown, G.E.Jr.; Farges, F.; Brown, G.E.Jr.; Farges, F.; Bargar, J.R.; Farges, F.; Thomson Berbeco, H.

    2002-01-01

    The impact of actinides on the environment is mitigated by their interaction with particle surfaces and by incorporation into suitable waste forms. In both cases, a fundamental knowledge of the local co-ordination environment of actinide ions is essential for understanding their stability in various near-surface environments under a range of conditions. When actinide ions are sorbed on mineral surfaces, the extent to which the ions are immobilised depends on the type of surface complex or solid precipitate that forms. When incorporated into a glass or crystalline waste form, the stability of the actinide will depend in part on its redox state and local co-ordination environment. In both cases, XAFS spectroscopy can provide unique information on the number and types of first and, in certain cases, more distant neighbours, and their geometric arrangement (including inter-atomic distances and a measure of their disorder). When this structural information from XAFS spectroscopy is combined with Pauling bond valence theory and modem bond valences corrected for bond length variations, it is also possible to develop plausible models for their medium-range co-ordination environments (out to ≅ 4 Angstrom radial distance around the actinide) for both sorbed actinide ions and those present in a silicate glass or melt. We discuss results from several XAFS studies of the naturally occurring actinides uranium and thorium in sorption samples, silicate glasses and silicate melts at high temperature. (authors)

  20. 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

  1. 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

    2014-06-14

    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)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.

  2. Exploration of the electronic structure of dendrimerlike acetylene-bridged oligothiophenes by correlating Raman spectroscopy, electrochemistry, and theory

    Science.gov (United States)

    Casado, Juan; Pappenfus, Ted M.; Mann, Kent R.; Hernández, Víctor; López Navarrete, Juan T.

    2004-06-01

    A series of radial thiophene-based structures consisting of a central benzene or thiophene ring surrounded by acetylene-bridged terthienyl arms has been investigated by physical and theoretical methods. Fourier transform Raman spectroscopy of the neutral solids shows that the terthiophene arms are weakly coupled across the core (benzene plus acetylene groups) likely due to cross-conjugation or meta-conjugation effects that may prevent full delocalization. By increasing the number of arms around the central ring, the electronic structure of the molecules seems to be affected only at the core, whereas the outer terthiophene arms remain almost unaltered. Raman spectroelectrochemistry and quantum chemical calculations provide further insight into the charge delocalization of the oxidized species. There is no evidence to suggest that these oxidized forms, obtained upon electrochemical doping of the molecules, show charge delocalization across the core.

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  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. 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.

  14. 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

    2018-03-29

    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.

  15. 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.

  16. 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

  17. Infrared spectroscopy and Density Functional Theory of crystalline β-2,4,6,8,10,12-hexanitrohexaaziosowurtzitane (β CL-20) in the region of its C-H stretching vibrations.

    Science.gov (United States)

    Behler, K D; Pesce-Rodriguez, R; Cabalo, J; Sausa, R

    2013-10-01

    Molecular vibrational spectroscopy provides a useful tool for material characterization and model verification. We examine the CH stretching fundamental and overtones of energetic material β-2,4,6,8,10,12-hexanitrohexaaziosowurtzitane (β-CL-20) by Raman spectroscopy, Fourier Transform Infrared Spectroscopy, and Laser Photoacoustic Overtone Spectroscopy, and utilize Density Functional Theory to calculate the C-H bond energy of β-CL-20 in a crystal. The spectra reveal four intense and distinct features, whose analysis yields C-H stretching fundamental frequencies and anharmonicity values that range from 3137 to 3170 cm(-1) and 53.8 to 58.8 cm(-1), respectively. From these data, we estimate an average value of 42,700 cm(-1) (5.29 eV) for the C-H bond energy, a value that agrees with our quantum mechanical calculations. Published by Elsevier B.V.

  18. 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.

  19. 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.

  20. Tailored pump-probe transient spectroscopy with time-dependent density-functional theory: controlling absorption spectra

    Science.gov (United States)

    Walkenhorst, Jessica; De Giovannini, Umberto; Castro, Alberto; Rubio, Angel

    2016-05-01

    Recent advances in laser technology allow us to follow electronic motion at its natural time-scale with ultra-fast time resolution, leading the way towards attosecond physics experiments of extreme precision. In this work, we assess the use of tailored pumps in order to enhance (or reduce) some given features of the probe absorption (for example, absorption in the visible range of otherwise transparent samples). This type of manipulation of the system response could be helpful for its full characterization, since it would allow us to visualize transitions that are dark when using unshaped pulses. In order to investigate these possibilities, we perform first a theoretical analysis of the non-equilibrium response function in this context, aided by one simple numerical model of the hydrogen atom. Then, we proceed to investigate the feasibility of using time-dependent density-functional theory as a means to implement, theoretically, this absorption-optimization idea, for more complex atoms or molecules. We conclude that the proposed idea could in principle be brought to the laboratory: tailored pump pulses can excite systems into light-absorbing states. However, we also highlight the severe numerical and theoretical difficulties posed by the problem: large-scale non-equilibrium quantum dynamics are cumbersome, even with TDDFT, and the shortcomings of state-of-the-art TDDFT functionals may still be serious for these out-of-equilibrium situations.

  1. 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.

  2. 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.

  3. Ferric complexes of 3-hydroxy-4-pyridinones characterized by density functional theory and Raman and UV-vis spectroscopies.

    Science.gov (United States)

    Šebestík, Jaroslav; Safařík, Martin; Bouř, Petr

    2012-04-16

    Deferiprone and other 3-hydroxy-4-pyridinones are used in metal chelation therapy of iron overload. To investigate the structure and stability of these compounds in the natural aqueous environment, ferric complexes of deferiprone and amino acid maltol conjugates were synthesized and studied by computational and optical spectroscopic methods. The complexation caused characteristic intensity changes, a 300× overall enhancement of the Raman spectrum, and minor changes in UV-vis absorption. The spectra were interpreted on the basis of density functional theory (DFT) calculations. The CAM-B3LYP and ωB97XD functionals with CPCM solvent model were found to be the most suitable for simulations of the UV-vis spectra, whereas B3LYP, B3LYPD, B3PW91, M05-2X, M06, LC-BLYP, ωB97XD, and CAM-B3LYP functionals were all useful for simulation of the Raman scattering. Characteristic Raman band frequencies for 3-hydroxy-4-pyridinones were assigned to molecular vibrations. The computed conformer energies consistently suggest the presence of another isomer of the deferiprone-ferric complex in solution, in addition to that found previously by X-ray crystallography. However, the UV-vis and Raman spectra of the two species are similar and could not be resolved. In comparison to UV-vis, the Raman spectra and their combination with calculations appear more promising for future studies of iron sequestrating drugs and artificial metalloproteins as they are more sensitive to structural details. © 2012 American Chemical Society

  4. 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.

  5. Photoinduced hydrogen-atom eliminations of 6-hydroxyquinoline and 7-hydroxyquinoline studied by low-temperature matrix-isolation infrared spectroscopy and density-functional-theory calculations.

    Science.gov (United States)

    Sekine, Masahiko; Nagai, Yuko; Sekiya, Hiroshi; Nakata, Munetaka

    2009-07-23

    Photoreaction mechanisms of 6-hydroxyquinoline (6-HQ) and 7-hydroxyquinoline (7-HQ) in low-temperature argon matrixes have been investigated by Fourier transform infrared (IR) spectroscopy and density-functional-theory (DFT) calculations. A comparison of the observed IR spectra of reactants with the corresponding calculated spectral patterns obtained by the DFT method led to the conclusion that the hydrogen atoms in the O-H group of 6-HQ and in that of 7-HQ are selectively located at the outer position against the quinoline ring. When the matrix samples were irradiated upon UV light around 300 nm, IR spectra of unknown chemical species were observed; they were assigned to the photoreaction intermediates, quinolinoxyl radicals and ketene compounds, produced by eliminations of a hydrogen atom and a hydrogen molecule, respectively. In the photoreaction of 7-HQ, a small amount of keto form was also produced by intramolecular hydrogen-atom transfer from oxygen to nitrogen in an argon cage. Kinetic analyses were made by assuming that 5-ketene and 6-ketene were produced from 6-HQ, while 6-ketene and 7-ketene were produced from 7-HQ. The effective rate constants estimated from the absorbance changes of IR bands against irradiation time revealed that the reaction pathway to produce 6-ketene was minor in both HQs, leading to the conclusion that the conformation of reactants, HQs, plays an important role in the photoproduction of ketenes through biradicals in the Wolff rearrangement.

  6. 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.

  7. 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

  8. 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.)

  9. Cellulose Structural Polymorphism in Plant Primary Cell Walls Investigated by High-Field 2D Solid-State NMR Spectroscopy and Density Functional Theory Calculations.

    Science.gov (United States)

    Wang, Tuo; Yang, Hui; Kubicki, James D; Hong, Mei

    2016-06-13

    The native cellulose of bacterial, algal, and animal origins has been well studied structurally using X-ray and neutron diffraction and solid-state NMR spectroscopy, and is known to consist of varying proportions of two allomorphs, Iα and Iβ, which differ in hydrogen bonding, chain packing, and local conformation. In comparison, cellulose structure in plant primary cell walls is much less understood because plant cellulose has lower crystallinity and extensive interactions with matrix polysaccharides. Here we have combined two-dimensional magic-angle-spinning (MAS) solid-state nuclear magnetic resonance (solid-state NMR) spectroscopy at high magnetic fields with density functional theory (DFT) calculations to obtain detailed information about the structural polymorphism and spatial distributions of plant primary-wall cellulose. 2D (13)C-(13)C correlation spectra of uniformly (13)C-labeled cell walls of several model plants resolved seven sets of cellulose chemical shifts. Among these, five sets (denoted a-e) belong to cellulose in the interior of the microfibril while two sets (f and g) can be assigned to surface cellulose. Importantly, most of the interior cellulose (13)C chemical shifts differ significantly from the (13)C chemical shifts of the Iα and Iβ allomorphs, indicating that plant primary-wall cellulose has different conformations, packing, and hydrogen bonding from celluloses of other organisms. 2D (13)C-(13)C correlation experiments with long mixing times and with water polarization transfer revealed the spatial distributions and matrix-polysaccharide interactions of these cellulose structures. Celluloses f and g are well mixed chains on the microfibril surface, celluloses a and b are interior chains that are in molecular contact with the surface chains, while cellulose c resides in the core of the microfibril, outside spin diffusion contact with the surface. Interestingly, cellulose d, whose chemical shifts differ most significantly from those of

  10. 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.'

  11. 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.

  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. 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

  14. 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

  15. 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.)

  16. 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

  17. 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

  18. 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

  19. 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)

  20. Covalency Trends in Group IV Metallocene Dichlorides. Chlorine K-Edge X-Ray Absorption Spectroscopy And Time Dependent-Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Kozimor, S.A.; Yang, P.; Batista, E.R.; Boland, K.S.; Burns, C.J.; Christensen, C.N.; Clark, D.L.; Conradson, S.D.; Hay, P.J.; Lezama, J.S.; Martin, R.L.; Schwarz, D.E.; Wilkerson, M.P.; Wolfsberg, L.E.

    2009-05-20

    For 3-5d transition-metal ions, the (C{sub 5}R{sub 5}){sub 2}MCl{sub 2} (R = H, Me for M = Ti, Zr, Hf) bent metallocenes represent a series of compounds that have been central in the development of organometallic chemistry and homogeneous catalysis. Here, we evaluate how changes in the principal quantum number for the group IV (C{sub 5}H{sub 5}){sub 2}MCl{sub 2} (M = Ti, Zr, Hf; 1-3, respectively) complexes affects the covalency of M-Cl bonds through application of Cl K-edge X-ray Absorption Spectroscopy (XAS). Spectra were recorded on solid samples dispersed as a thin film and encapsulated in polystyrene matrices to reliably minimize problems associated with X-ray self-absorption. The data show that XAS pre-edge intensities can be quantitatively reproduced when analytes are encapsulated in polystyrene. Cl K-edge XAS data show that covalency in M-Cl bonding changes in the order Ti > Zr > Hf and demonstrates that covalency slightly decreases with increasing principal quantum number in 1-3. The percent Cl 3p character was experimentally determined to be 26, 23, and 18% per M-Cl bond in the thin-film samples for 1-3 respectively and was indistinguishable from the polystyrene samples, which analyzed as 25, 25, and 19% for 1-3, respectively. To aid in interpretation of Cl K-edge XAS, 1-3 were also analyzed by ground-state and time-dependent density functional theory (TD-DFT) calculations. The calculated spectra and percent chlorine character are in close agreement with the experimental observations, and show 20, 18, and 17% Cl 3p character per M-Cl bond for 1-3, respectively. Polystyrene matrix encapsulation affords a convenient method to safely contain radioactive samples to extend our studies to include actinide elements, where both 5f and 6d orbitals are expected to play a role in M-Cl bonding and where transition assignments must rely on accurate theoretical calculations.

  1. 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.

  2. 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

  3. 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

  4. 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…

  5. Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), and Quaterrylene (C40H20) and their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time Dependent Density Functional Theory Calculations

    Science.gov (United States)

    Halasinski, Thomas M.; Weisman, Jennifer L.; Lee, Timothy J.; Salama, Farid; Head-Gordon, Martin; Kwak, Dochan (Technical Monitor)

    2002-01-01

    We present a full experimental and theoretical study of an interesting series of polycyclic aromatic hydrocarbons, the oligorylenes. The absorption spectra of perylene, terrylene and quaterrylene in neutral, cationic and anionic charge states are obtained by matrix-isolation spectroscopy in Ne. The experimental spectra are dominated by a bright state that red shifts with growing molecular size. Excitation energies and state symmetry assignments are supported by calculations using time dependent density functional theory methods. These calculations also provide new insight into the observed trends in oscillator strength and excitation energy for the bright states: the oscillator strength per unit mass of carbon increases along the series.

  6. 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)

  7. 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

  8. 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

  9. 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.)

  10. 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

  11. 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

  12. 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

  13. 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)

  14. 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...

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

    OpenAIRE

    Carr, J. K.; Zabuga, Aleksandra; Roy, S.; Rizzo, Thomas 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...

  16. The structure and UV spectroscopy of benzene-water (Bz-W6) clusters using time-dependent density functional theory.

    Science.gov (United States)

    Sharma, Divya; Paterson, Martin J

    2014-11-01

    DFT and MP2 calculations are performed to obtain optimized ground state geometries and binding energies of the cage and the prism conformers of water W6 clusters and Bz-W6 clusters using the aug-cc-pVDZ basis set. The cage conformer of Bz-W6 system is found to be more stable than prism conformer for all range of DFT functionals and MP2. Time dependent-DFT is then used to study UV spectroscopy of Bz, water W6 clusters and Bz-W6 clusters at both the MP2 and wB97XD optimized ground state geometries using the B3LYP, CAM-B3LYP and M06-2X functionals with 6-31++G(d,p) and aug-cc-pVTZ basis sets. Our results predict minor differences in the UV spectroscopy of cage and prism conformers W6 and Bz-W6 clusters that may be observable with high-resolution spectroscopy. The M06-2X and CAM-B3LYP functionals perform consistently with each other. Benzene-mediated excitations of the water W6 cluster towards longer wavelengths above 170 nm are noticed in both the cage and prism geometries of Bz-W6. Benzene is found to be influenced after interacting with the cage and prism W6 geometries, and is seen to undergo a red shift in the main π→π* electronic transition, in which the degeneracy is slightly broken. Charge transfer (CT) states and diffuse Rydberg-type states are also found to play an important role in the spectroscopy of such systems.

  17. 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.

  18. 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....

  19. ANNUAL REPORT

    Indian Academy of Sciences (India)

    Lawrence

    53–215. Fluorescence is now so widely used in chemistry, biology and materials research that it was decided to bring out a special issue on. 'fluorescence spectroscopy and its applications'. There are just three properties that we measure in fluorescence: intensity, spectrum, and polarization. Information obtained from these.

  20. 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

  1. 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.

  2. 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.

    2017-09-01

    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.

  3. 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.

  4. 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.)

  5. Electronic spectroscopies

    NARCIS (Netherlands)

    Weckhuysen, B.M.; Schoonheydt, R.A.

    2000-01-01

    Diffuse reflectance spectroscopy (DRS) in the ultraviolet, visible and near-infrared region is a versatile spectroscopic technique, as both d-d and charge transfer transitions of supported TMI can be probed. One of the advantages of electronic spectroscopy is that the obtained information is

  6. Raman Spectroscopy.

    Science.gov (United States)

    Gerrard, Donald L.

    1984-01-01

    Reviews literature on Raman spectroscopy from late 1981 to late 1983. Topic areas include: instrumentation and sampling; liquids and solutions; gases and matrix isolation; biological molecules; polymers; high-temperature and high-pressure studies; Raman microscopy; thin films and surfaces; resonance-enhanced and surface-enhanced spectroscopy; and…

  7. Chemical spectroscopy

    International Nuclear Information System (INIS)

    Eckert, J.; Brun, T.O.; Dianoux, A.J.; Howard, J.; Rush, J.J.; White, J.W.

    1984-01-01

    The purpose of chemical spectroscopy with neutrons is to utilize the dependence of neutron scattering cross-sections on isotope and on momentum transfer (which probes the spatial extent of the excitation) to understand fundamental and applied aspects of the dynamics of molecules and fluids. Chemical spectroscopy is divided into three energy ranges: vibrational spectroscopy, 25-500 MeV, for which much of the work is done on Be-filter analyzer instruments; low energy spectroscopy, less than 25 MeV; and high resolution spectroscopy, less than 1 MeV, which typically is performed on backscattering spectrometers. Representative examples of measurements of the Q-depenence of vibrational spectra, higher energy resolution as well as extension of the Q-range to lower values at high energy transfers, and provisions of higher sensitivities in vibrational spectroscopy are discussed. High resolution, high sensitivity, and polarization analysis studies in low energy spectroscopy are discussed. Applications of very high resolution spectroscopy are also discussed

  8. 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

  9. 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...... containing systems and are characterized using techniques in optical spectroscopy. Of the standard techniques in optical spectroscopy, particular attention has been paid to those based on time-resolved measurements and polarization, which is reflected in the experiment design in the projects. Not all...... 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...

  10. Industrial applications of Raman spectroscopy

    Science.gov (United States)

    Grasselli, J. G.; Walder, F.; Petty, C.; Kemeny, G.

    1993-03-01

    In the last two decades, Raman spectroscopy has matured as an important method for the study of molecules and complex molecular systems. This is evident from the number of fine texts and the many review articles which have been published describing theory and applications of Raman spectroscopy over a very broad range of subjects (1-10). Raman spectroscopy is the essential partner to infrared spectroscopy for a complete vibrational analysis of a molecule in structure determinations. From the understanding developed on small molecules, theory was extended to interpret the spectra of larger systems such as polymers, biological molecules, and ordered condensed phases. The contribution of Raman spectroscopy to these areas has been significant. It was the development of commercial lasers in the 1960s which spurred the renewed interest in the Raman technique. But applications were still limited for highly fluorescing or intensely colored systems. In 1986, a breakthrough paper by Hirschfeld and Chase (11) described the use of near-infrared laser excitation and a commercial interferometer-based FT-IR spectrometer to record FT-Raman spectra. Significant advantages included the inherent multiplex, throughput and data processing features of the FT interferometers and the use of a ND:YAG laser (1.064 μm) which dramatically decreased problems with sample fluorescence and decomposition. A deluge of papers describing applications of FT-Raman spectroscopy can be found in the Journal of Raman Spectroscopy, Spectrochimica Acta (special issues 40A ad 47A), and Applied Spectroscopy since then.

  11. Secondary ion mass spectroscopy

    International Nuclear Information System (INIS)

    Sroubek, Z.; Zavadil, J.; Kubec, F.

    1977-01-01

    Secondary ion mass spectroscopy is one of the modern methods suitable for the analysis of thin films and solid state surfaces. The method is capable of providing the compositional information with a depth resolution below 0.1 μm and a sensitivity of the order of 10 -3 ppm for some impurities. The review article contains a description of the method, a list of typical applications and a short account of relevant theories. (author)

  12. 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

  13. 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...

  14. 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.

  15. 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.

  16. Terahertz time-domain spectroscopy of crystalline and aqueous systems

    DEFF Research Database (Denmark)

    Jepsen, Peter Uhd; Møller, Uffe; Eichhorn, Finn

    2007-01-01

    We use ab-initio density-functional perturbation theory together with THz spectroscopy for precise prediction and assignment of vibrational modes in molecular crystals. We show that THz spectroscopy is useful for analysis of liquids and food products....

  17. Electronic spectroscopies

    OpenAIRE

    Weckhuysen, B.M.; Schoonheydt, R.A.

    2000-01-01

    Diffuse reflectance spectroscopy (DRS) in the ultraviolet, visible and near-infrared region is a versatile spectroscopic technique, as both d-d and charge transfer transitions of supported TMI can be probed. One of the advantages of electronic spectroscopy is that the obtained information is directly chemical since the outer shell electrons of the TMI are probed and provide information about the oxidation state and coordination environment of TMI on surfaces. Furthermore, the DRS technique ca...

  18. 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...

  19. 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

  20. Vibrational spectroscopy and density functional theory study of 3-[4,5-dimethyl-2-thiazolyl]-2,5-diphenyl-2H-tetrazolium bromide.

    Science.gov (United States)

    Li, Ran; Mao, Zhu; Chen, Lei; Lv, Haiming; Cheng, Jianbo; Zhao, Bing

    2015-01-25

    In this work, the structural parameters of the title molecule (MTT) have been obtained at the B3LYP/6-311++G(**) level of theory. The two phenyl rings and the two heterocyclic rings are found in four different planes. The tetrazolium ring was connected with other three rings and their distances are also different in decrease order of 1.461 Å (from tetrazolium ring to carbon connected phenyl)>1.445 Å (from tetrazolium ring to nitrogen connected phenyl)>1.425 Å (from tetrazolium ring to thiazolyl ring). Fourier transform infrared (FTIR) and Raman spectra of the compound were obtained experimentally. All FTIR and Raman bands of the compound obtained experimentally were assigned based on the modeling results obtained at the B3LYP/6-311++G(**) level. The calculated vibrational frequencies were in good agreement with the experimental values. In addition, the UV-Vis spectra were obtained experimentally and theoretically. Considering the effect of the PCM modelling error, the calculated absorbance peaks obtained at the B3LYP/6-311++G(**) level were also in good agreement with the experimental values. The HOMO-LUMO gap was predicted to be 1.83 eV at the B3LYP/6-311++G(**) level. Copyright © 2014 Elsevier B.V. All rights reserved.

  1. X-ray Crystal Structure, Raman Spectroscopy and Ab Initio Density Functional Theory Calculations on 1,1,3,3-Tetramethylguanidinium Bromide

    DEFF Research Database (Denmark)

    Berg, Rolf W.; Riisager, Anders; Nguyen van Buu, Olivier

    2010-01-01

    The salt 1,1,3,3-tetramethylguanidinium bromide, [((CH3)2N)2C=NH2]+Br- or [tmgH]Br, was found to melt at 135(5) °C, forming what may be referred to as a moderate temperature ionic liquid. The chemistry was studied and compared with the corresponding chloride compound. We present X-ray diffraction...... and Raman evidence to show that also the bromide salt contains dimeric ion pair “molecules” in the crystalline state and probably also in the liquid state. The structure of [tmgH]Br determined at 120(2) K was found to be monoclinic, space group P21/n, with a = 7.2072(14), b = 13.335(3), c = 9.378(2) Å, beta...... initio molecular orbital density functional theory type calculations. It is not likely that both the bromide and chloride should have identical spectra. As explanation, the formation of 1,1-dimethylcyanamide gas is proposed, by decomposition of [tmgH]X leaving dimethylammonium halogenide (X = Cl, Br...

  2. Spectroscopy of Tb3+ ions in monoclinic KLu(WO4)2 crystal application of an intermediate configuration interaction theory

    Science.gov (United States)

    Loiko, Pavel; Volokitina, Anna; Mateos, Xavier; Dunina, Elena; Kornienko, Alexey; Vilejshikova, Elena; Aguiló, Magdalena; Díaz, Francesc

    2018-04-01

    The spectroscopic properties of Tb3+ ions in monoclinic KLu(WO4)2 double tungstate crystal are studied with polarized light. The absorption spectra in the visible, near- and mid-IR including the transitions to all lower-lying 7FJ (J = 0 … 5) excited states are measured. The maximum absorption cross-section for the 7F6 → 5D4 transition is 3.42 × 10-21 cm2 at 486.7 nm for light polarization E || Nm. The transition probabilities for Tb3+ ions are calculated within the Judd-Ofelt theory modified for the case of an intermediate configuration interaction (ICI). The radiative lifetime of the 5D4 state is 450 μs and the luminescence quantum yield is >90%. The polarized stimulated-emission cross-section spectra for all 5D4 → 7FJ (J = 0 … 6) emission channels are evaluated. The maximum σSE is 11.4 × 10-21 cm2 at 549.4 nm (for E || Nm). Tb3+:KLu(WO4)2 features high transition cross-sections for polarized light being promising for color-tunable visible lasers and imaging.

  3. Probing the structural and electronic properties of small vanadium dioxide clusters by density functional theory and comparison with experimental photoelectron spectroscopy

    Science.gov (United States)

    Wang, Huai-Qian; Li, Hui-Fang

    2012-10-01

    The structural evolution and bonding of a series of early transition-metal dioxide clusters, {V_n O}_2^q (n = 3-9, q = 0, -1), have been investigated using density functional theory (DFT) calculations and the results are compared with experimental literature data. For each vanadium dioxide cluster, many low-lying isomers are generated using the Saunders "Kick" global minimum stochastic search method. Theoretical electron detachment energies (both vertical and adiabatic) were compared with the experimental measurements to verify the ground states of the vanadium dioxide clusters obtained from the DFT calculations. Five kinds of dissociative adsorption configurations of ground-state structure of {V_n O}_2^q are identified. The dissociative adsorption of O2 on Vn-1, 0 is more favorable than O2 molecular adsorption. Furthermore, the adsorption energy of O2 is higher than that of a single atom on the bare Vn-1, 0 clusters, but less than twice the adsorption energy for an atom, indicating that O2 being adsorbed on vanadium clusters are more difficult than single O atom adsorbed on vanadium clusters.

  4. 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).

  5. 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.

  6. 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.

  7. Advanced Concepts Theory Annual Report 1985.

    Science.gov (United States)

    1986-04-23

    is total energy density, Ead is the rate of r.d "’ ° 38 a-- energy loss or gain due to radiation, and K is the thermal conductivity. The thermal...min Improved EFS ModelO . . 2. J.Ambrosiano and J.E.Brandenburg, A1ZFOIL: I Simple, Finite Element " Computer Code to Model Moving Axial Foils, Berkeley

  8. 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)

  9. Orbital imaging and assessment of different orbital models for the valence shell of methanol. Comparison of electron momentum spectroscopy measurements with near-Hartree-Fock limit, MRSD-CI, localized valence bond and density functional theory

    Science.gov (United States)

    Rolke, J.; Zheng, Y.; Brion, C. E.; Shi, Z.; Wolfe, Saul; Davidson, E. R.

    1999-06-01

    The momentum distributions of the valence orbitals of methanol have been studied by electron momentum spectroscopy (EMS) and Hartree-Fock (HF), multi-reference singles and doubles configuration interaction (MRSD-CI), localized valence bond (VB) and density functional theory (DFT) calculations. The experiment was performed using a multichannel EMS spectrometer at a total energy of 1200 eV plus the binding energy. Binding-energy spectra measured in the energy range of 6-47 eV are presented for the azimuthal angles φ=0° and φ=8°. Synthetic binding-energy spectra from Green's function and HF calculations for the azimuthal angles φ=0° and φ=8° in the 6-47 eV energy region are also compared to experiment. In the inner valence region strong splitting of the 4a' and 3a' ionization is observed due to final-state electron correlation effects. The measured momentum profiles are compared with HF calculations at the level of the target HF approximation using basis sets ranging from simple (STO-3G) to large (110-GTO and Trun-pV5Z). DFT calculations at the level of the target Kohn-Sham approximation employing the local density approximation or hybrid functional methods and the large Trun-pV5Z basis set are also compared to experiment. The effects of electron correlation and relaxation are also investigated in the outer valence region by MRSD-CI calculations of the full ion-neutral overlap amplitude using the 110-G(CI) basis set. The shapes of all momentum profiles are well predicted by higher level theory. Some small discrepancy still exists between all theoretical treatments and experiment in the low-momentum region for the HOMO 2a″ orbital. MRSD-CI or DFT (i.e. correlated) methods are needed to adequately describe the shape of the 7a' and (6a'+1a″) momentum profiles. The s-type character in the 5a' momentum profile is underestimated by HF theory and overemphasized by density functional theory (DFT). The 110-G(CI) calculation best predicts the shape for the 5a

  10. 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

  11. Emission spectroscopy

    International Nuclear Information System (INIS)

    Barnes, R.M.

    1978-01-01

    This 16th article in the series of biennial reviews of emission spectroscopy surveys with emphasis the emission spectrochemical literature appearing in referred publications during 1976 and 1977. Books and general reviews of emission spectroscopy and closely related subjects are considered in the first section, whereas specific reviews and texts are included in each of the five tropical sections. Spectral descriptions and classifications are examined in the second section. An abbreviated instrumentation section follows, and standards, samples, calibrations, and calculations are evaluated in the fourth section. The emphasis on excitation sources reflects the size of section five. In the sixth section, important applications are explored

  12. Structural Analysis of the Mn(IV)/Fe(III) Cofactor of Chlamydia Trachomatis Ribonucleotide Reductase By Extended X-Ray Absorption Fine Structure Spectroscopy And Density Functional Theory Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Younker, J.M.; Krest, C.M.; Jiang, W.; Krebs, C.; Bollinger, J.M.Jr.; Green, M.T.

    2009-05-28

    The class Ic ribonucleotide reductase from Chlamydia trachomatis (C{bar A}) uses a stable Mn(lV)/ Fe(lll) cofactor to initiate nucleotide reduction by a free-radical mechanism. Extended X-ray absorption fine structure (EXAFS) spectroscopy and density functional theory (DFT) calculations are used to postulate a structure for this cofactor. Fe and Mn K-edge EXAFS data yield an intermetallic distance of -2.92 {angstrom}. The Mn data also suggest the presence of a short 1.74 {angstrom} Mn-O bond. These metrics are compared to the results of DFT calculations on 12 cofactor models derived from the crystal structure of the inactive Fe2(lll/ III) form of the protein. Models are differentiated by the protonation states of their bridging and terminal OH{sub x} ligands as well as the location of the Mn(lV) ion (site 1 or 2). The models that agree best with experimental observation feature a{mu}-1, 3-carboxylate bridge (E120), terminal solvent (H{sub 2}O/OH) to site 1, one {mu}-O bridge, and one {mu}-OH bridge. The site-placement of the metal ions cannot be discerned from the available data.

  13. 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....

  14. 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.)

  15. 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)

  16. 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...

  17. 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...

  18. 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.

  19. 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

  20. 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

  1. 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.

  2. High-spin nuclear spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    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. (DWL)

  3. Flexoelectric spectroscopy.

    Science.gov (United States)

    Scott, J F

    2013-08-21

    Flexoelectricity is an increasingly popular subject because it can be extremely large in thin films and permits switching of devices in nonpolar (non-piezoelectric) crystals via application of inhomogeneous stresses. However, recent work has been limited to macroscopic measurement of voltage or strain. Here, we discuss the vibrational spectroscopy of flexoelectricity as a recommended new tool for thin-film characterization, with special emphasis upon incommensurate crystals.

  4. Flexoelectric spectroscopy

    International Nuclear Information System (INIS)

    Scott, J F

    2013-01-01

    Flexoelectricity is an increasingly popular subject because it can be extremely large in thin films and permits switching of devices in nonpolar (non-piezoelectric) crystals via application of inhomogeneous stresses. However, recent work has been limited to macroscopic measurement of voltage or strain. Here, we discuss the vibrational spectroscopy of flexoelectricity as a recommended new tool for thin-film characterization, with special emphasis upon incommensurate crystals. (viewpoint)

  5. 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

  6. Physical Theory of the Immune System

    Science.gov (United States)

    Deem, Michael

    2012-10-01

    I will discuss to theories of the immune system and describe a theory of the immune response to vaccines. I will illustrate this theory by application to design of the annual influenza vaccine. I will use this theory to explain limitations in the vaccine for dengue fever and to suggest a transport-inspired amelioration of these limitations.

  7. 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.

  8. 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.

  9. 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.

  10. Theory for electrochemical impedance spectroscopy of ...

    Indian Academy of Sciences (India)

    Randles-Ershler admittance model is extensively used in the modeling of batteries, fuel cells, sensors etc. It is also used in understanding response of the fundamental systems with coupled processes like charge transfer, diffusion, electric double layer charging and uncompensated solution resistance. Wegeneralize ...

  11. Theory for electrochemical impedance spectroscopy of ...

    Indian Academy of Sciences (India)

    Shweta Dhillon

    pseudo-kinetics and is analogous to the RCT behav- ior. Figure 5(a) shows the effect of R on the Bode's phase. Increase in R shifts diffusion controlled regime further towards low frequency. Figure 5(b) shows that intermediate regime of the Bode's magnitude plot is R dependent. Increase in R increases the semicircle size.

  12. Theory for electrochemical impedance spectroscopy of ...

    Indian Academy of Sciences (India)

    Shweta Dhillon

    having high mean with large variance in the RCT and cd can behave same as an electrode having low mean with small variance in the RCT and .... component of the current density, i0 is the exchange cur- rent density and is related to RCT , i0 ...... Interfaces: Finite Charge Transfer Rates J. Electroanal. Chem. 396 285. 58.

  13. 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.)

  14. 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

  15. 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...

  16. 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.)

  17. 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.

  18. Waltz's Theory of Theory

    DEFF Research Database (Denmark)

    Wæver, Ole

    2009-01-01

    Kenneth N. Waltz's 1979 book, Theory of International Politics, is the most influential in the history of the discipline. It worked its effects to a large extent through raising the bar for what counted as theoretical work, in effect reshaping not only realism but rivals like liberalism and refle......Kenneth N. Waltz's 1979 book, Theory of International Politics, is the most influential in the history of the discipline. It worked its effects to a large extent through raising the bar for what counted as theoretical work, in effect reshaping not only realism but rivals like liberalism...... and reflectivism. Yet, ironically, there has been little attention to Waltz's very explicit and original arguments about the nature of theory. This article explores and explicates Waltz's theory of theory. Central attention is paid to his definition of theory as ‘a picture, mentally formed' and to the radical anti...

  19. 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.)

  20. Annual Check-up

    Science.gov (United States)

    ... Medical Conditions Nutrition & Fitness Emotional Health Annual Check-Up Posted under Health Guides . Updated 24 April 2017. + ... I get ready for my annual medical check-up? If this is your first visit to your ...

  1. 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

  2. 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

  3. 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

  4. 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...

  5. 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.

  6. 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.

  7. Amateur spectroscopy

    Science.gov (United States)

    Gavin, M. V.

    1998-06-01

    (The 1997 Presidential Address to the British Astronomical Association.) Auguste Comte is remembered for an unfortunate remark. In 1825 he said the chemical composition of stars would never be revealed. Within a decade or so the heart of the atom was being explored in remote stars through the science of spectroscopy. In simplistic terms one can regard the atom as a miniature solar system, but with the novel option that electrons (representing planets) having the ability to 'jump' from one orbit to another. In 'falling' to a lower orbit a photon of light of precise wavelength is released to travel outwards. When the electron 'jumps' to a higher orbit a photon of light is absorbed. This is taking place on a vast scale which we observe as lines in the spectrum - their position and prominence relates to the particular atomic element, temperature and pressure within the stellar atmosphere. It is beyond the scope of this Address to discuss the various processes that affect spectra, or to provide a mathematical explanation which can be found elsewhere. In any case the lack of a deep understanding does not preclude enjoyable or useful observations. Methods and results from amateurs conducting such observations are discussed in this paper.

  8. 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

  9. 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)

  10. Meson spectroscopy

    International Nuclear Information System (INIS)

    Hey, A.J.G.; Morgan, D.

    1977-04-01

    Following is an abbreviated list of section headings: meson spectrum - classification schemes introduced and compared to experiment (quark models, dual models); symmetries of hadrons - theories and models for classifying mesons and their transitions (including - current algebra, PCAC and chiral symmetry, infinite momentum and SU(6)sub(W), the Melosh transformation and the SU(6)sub(W) structure of transitions); meson decays (hadronic decays and the quark model, electromagnetic decays, weak decays); experimental study of meson resonances - special problems and analysis and interpretation (including - three-body phase shift analysis - status of the A 1 , Q and related effects, exchange mechanism in dimeson production - meson-meson scattering, scalar mesons); the mesons (including - theoretical models and especially charm). (U.K)

  11. 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.)

  12. Trends in Covalency for d- and f-Element Metallocene Dichlorides Identified Using Chlorine K-Edge X-Ray Absorption Spectroscopy and Time Dependent-Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Kozimor, Stosh A.; Yang, Ping; Batista, Enrique R.; Boland, Kevin S.; Burns, Carol J.; Clark, David L.; Conradson, Steven D.; Martin, Richard L.; Wikerson, Marianne P.; Wolfsberg, Laura E.

    2009-09-02

    We describe the use of Cl K-edge X-ray Absorption Spectroscopy (XAS) and both ground state and time-dependent hybrid density functional theory (DFT) to probe electronic structure and determine the degree of orbital mixing in M-Cl bonds for (C5Me5)2MCl2 (M = Ti, 1; Zr, 2; Hf, 3; Th, 4; and U, 5), where we can directly compare a class of structurally similar compounds for d- and f-elements. We report direct experimental evidence for covalency in M-Cl bonding, including actinides, and offer insight into the relative roles of the valence f- and dorbitals in these systems. The Cl K-edge XAS data for the group IV transition metals, 1 – 3, show slight decreases in covalency in M-Cl bonding with increasing principal quantum number, in the order Ti > Zr > Hf. The percent Cl 3p character per M-Cl bond was experimentally determined to be 25, 23, and 22% per M-Cl bond for 1-3, respectively. For actinides, we find a shoulder on the white line for (C5Me5)2ThCl2, 4, and distinct, but weak pre-edge features for 2 (C5Me5)2UCl2, 5. The percent Cl 3p character in Th-Cl bonds in 4 was determined to be 14 %, with high uncertainty, while the U-Cl bonds in 5 contains 9 % Cl 3p character. The magnitudes of both values are approximately half what was observed for the transition metal complexes in this class of bent metallocene dichlorides. Using the hybrid DFT calculations as a guide to interpret the experimental Cl K-edge XAS, these experiments suggest that when evaluating An- Cl bonding, both 5f- and 6d-orbitals should be considered. For (C5Me5)2ThCl2, the calculations and XAS indicate that the 5f- and 6d-orbitals are nearly degenerate and heavily mixed. In contrast, the 5f- and 6d-orbitals in (C5Me5)2UCl2 are no longer degenerate, and fall in two distinct energy groupings. The 5f-orbitals are lowest in energy and split into a 5-over-2 pattern with the high lying U 6d-orbitals split in a 4-over-1 pattern, the latter of which is similar to the dorbital splitting in group IV transition

  13. 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.

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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...

  19. 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...

  20. 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...

  1. 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...

  2. 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...

  3. 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...

  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, 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...

  6. 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...

  7. 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...

  8. 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...

  9. 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...

  10. 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...

  11. 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...

  12. 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...

  13. 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...

  14. 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

  15. 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

  16. 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

  17. 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.)

  18. 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

  19. 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)

  20. 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)

  1. CSIR Annual report 1990

    CSIR Research Space (South Africa)

    CSIR

    1990-01-01

    Full Text Available stream_source_info Annual Report_ 1990.pdf.txt stream_content_type text/plain stream_size 26 Content-Encoding ISO-8859-1 stream_name Annual Report_ 1990.pdf.txt Content-Type text/plain; charset=ISO-8859-1 ...

  2. 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

  3. CSIR Annual report 1995

    CSIR Research Space (South Africa)

    CSIR

    1995-01-01

    Full Text Available stream_source_info CSIR Annual report_1995.pdf.txt stream_content_type text/plain stream_size 33 Content-Encoding ISO-8859-1 stream_name CSIR Annual report_1995.pdf.txt Content-Type text/plain; charset=ISO-8859-1 ...

  4. 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 ...

  5. 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…

  6. 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)

  7. 55th Annual

    Indian Academy of Sciences (India)

    1990-01-01

    Jan 1, 1990 ... At the invitation of the Madhya Pradesh. Council of Science and Technology, the. Barkatullah University and the Regional. Research laboratory, Bhopal, the 55th Annual. Meeting of the Academy was held at the. Tagore Bhawan, Bhopal from 10 to 13. November 1989. One of the best organized Annual.

  8. 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.

  9. 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.

  10. 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

  11. 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

  12. 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)

  13. 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...

  14. 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

  15. 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.

  16. 2008 annual CERN Road Race

    CERN Multimedia

    2008-01-01

    Dear runners, The 2008 annual CERN Road Race will be held on Wednesday 24 September at 6.00 p.m. This 5.4 km race consists of 3 laps of a 1.8 km circuit in the West Area of the Meyrin site and is open to everyone working at CERN and their families. Past races have attracted runners of all speeds, with times ranging from under 17 to over 34 minutes. The race is run on a handicap basis, with starting times staggered to ensure that (in theory) all runners finish together. However, if the popularity of the race continues to grow (95 runners took part last year), its format may be modified to a classic single start. For more information and to complete the online entry form, go to http://club-running.web.cern.ch

  17. Game Theory

    DEFF Research Database (Denmark)

    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....

  18. 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....

  19. 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)

  20. 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

  1. 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

  2. Progress in K spectroscopy

    International Nuclear Information System (INIS)

    Leith, D.W.G.S.

    1977-07-01

    The progress in the field of K* spectroscopy is reviewed within the framework of the simple harmonic oscillator quark model, and contrasted with the recent progress made in the charmonium spectroscopy

  3. 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.

  4. 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.

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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.

  13. 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.

  14. 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.)

  15. USRDS - Annual Data Report

    Data.gov (United States)

    U.S. Department of Health & Human Services — United States Renal Data System (USRDS) Annual Data Report Comprehensive statistics on chronic kidney disease and end-stage renal diseases in the United States...

  16. ASIST 2002 annual meeting

    CERN Document Server

    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. 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...

  18. 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

  19. 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

  20. 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.)

  1. Broadband transmission EPR spectroscopy.

    Directory of Open Access Journals (Sweden)

    Wilfred R Hagen

    Full Text Available EPR spectroscopy employs a resonator operating at a single microwave frequency and phase-sensitive detection using modulation of the magnetic field. The X-band spectrometer is the general standard with a frequency in the 9-10 GHz range. Most (biomolecular EPR spectra are determined by a combination of the frequency-dependent electronic Zeeman interaction and a number of frequency-independent interactions, notably, electron spin - nuclear spin interactions and electron spin - electron spin interactions, and unambiguous analysis requires data collection at different frequencies. Extant and long-standing practice is to use a different spectrometer for each frequency. We explore the alternative of replacing the narrow-band source plus single-mode resonator with a continuously tunable microwave source plus a non-resonant coaxial transmission cell in an unmodulated external field. Our source is an arbitrary wave digital signal generator producing an amplitude-modulated sinusoidal microwave in combination with a broadband amplifier for 0.8-2.7 GHz. Theory is developed for coaxial transmission with EPR detection as a function of cell dimensions and materials. We explore examples of a doublet system, a high-spin system, and an integer-spin system. Long, straigth, helical, and helico-toroidal cells are developed and tested with dilute aqueous solutions of spin label hydroxy-tempo. A detection limit of circa 5 µM HO-tempo in water at 800 MHz is obtained for the present setup, and possibilities for future improvement are discussed.

  2. 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.)

  3. 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

  4. Natural gas annual 1994

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-11-17

    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 1994 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 1990 to 1994 for each Census Division and each State. Annual historical data are shown at the national level.

  5. 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

  6. 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

  7. 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

  8. Annual Market Intelligence Report

    OpenAIRE

    Johan, Novie; Jones, Peter

    2009-01-01

    This report is the first Annual Market Intelligence Report (AMIR) produced by TCRC. Since 2005, TCRC has produced Quarterly Market Intelligence Report (QMIR). These reports provided estimated meal numbers on board based on forecasted passenger numbers. Due to changes in the way in which some data is reported, it was no longer possible to produce reports quarterly, hence the development of this annual report. Past reports and other TCRC Publications could be accessed online at http://epubs.s...

  9. 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)

  10. 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

  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. 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

  13. 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

  14. Coherent Raman spectroscopy

    CERN Document Server

    Eesley, G L

    1981-01-01

    Coherent Raman Spectroscopy provides a unified and general account of the fundamental aspects of nonlinear Raman spectroscopy, also known as coherent Raman spectroscopy. The theoretical basis from which coherent Raman spectroscopy developed is described, along with its applications, utility, and implementation as well as advantages and disadvantages. Experimental data which typifies each technique is presented. This book is comprised of four chapters and opens with an overview of nonlinear optics and coherent Raman spectroscopy, followed by a discussion on nonlinear transfer function of matter

  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. 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

  17. Supergravity theories

    International Nuclear Information System (INIS)

    Uehara, S.

    1985-01-01

    Of all supergravity theories, the maximal, i.e., N = 8 in 4-dimension or N = 1 in 11-dimension, theory should perform the unification since it owns the highest degree of symmetry. As to the N = 1 in d = 11 theory, it has been investigated how to compactify to the d = 4 theories. From the phenomenological point of view, local SUSY GUTs, i.e., N = 1 SUSY GUTs with soft breaking terms, have been studied from various angles. The structures of extended supergravity theories are less understood than those of N = 1 supergravity theories, and matter couplings in N = 2 extended supergravity theories are under investigation. The harmonic superspace was recently proposed which may be useful to investigate the quantum effects of extended supersymmetry and supergravity theories. As to the so-called Kaluza-Klein supergravity, there is another possibility. (Mori, K.)

  18. Topos theory

    CERN Document Server

    Johnstone, PT

    2014-01-01

    Focusing on topos theory's integration of geometric and logical ideas into the foundations of mathematics and theoretical computer science, this volume explores internal category theory, topologies and sheaves, geometric morphisms, other subjects. 1977 edition.

  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. 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

  1. Agency Theory

    DEFF Research Database (Denmark)

    Linder, Stefan; Foss, Nicolai Juul

    2015-01-01

    Agency theory studies the problems and solutions linked to delegation of tasks from principals to agents in the context of conflicting interests between the parties. Beginning from clear assumptions about rationality, contracting, and informational conditions, the theory addresses problems of ex...... agency theory to enjoy considerable scientific impact on social science; however, it has also attracted considerable criticism....

  2. 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

  3. 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.

  4. Operando fuel cell spectroscopy

    Science.gov (United States)

    Kendrick, Ian Michael

    The active state of a catalyst only exists during catalysis (1) provided the motivation for developing operando spectroscopic techniques. A polymer electrolyte membrane fuel cell (PEMFC) was designed to interface with commercially available instruments for acquisition of infrared spectra of the catalytic surface of the membrane electrode assembly (MEA) during normal operation. This technique has provided insight of the complex processes occurring at the electrode surface. Nafion, the solid electrolyte used in most modern-day polymer electrolyte membrane fuel cells (PEMFC), serves many purposes in fuel cell operation. However, there is little known of the interface between Nafion and the electrode surface. Previous studies of complex Stark tuning curves of carbon monoxide on the surface of a platinum electrode were attributed the co-adsorption of bisulfite ions originating from the 0.5M H2SO4 electrolyte used in the study(2). Similar tuning curves obtained on a fuel cell MEA despite the absence of supplemental electrolytes suggest the adsorption of Nafion onto platinum (3). The correlation of spectra obtained using attenuated total reflectance spectroscopy (ATR) and polarization modulated IR reflection-absorption spectroscopy (PM-IRRAS) to a theoretical spectrum generated using density functional theory (DFT) lead to development of a model of Nafion and platinum interaction which identified participation of the SO3- and CF3 groups in Nafion adsorption. The use of ethanol as a fuel stream in proton exchange membrane fuel cells provides a promising alternative to methanol. Relative to methanol, ethanol has a greater energy density, lower toxicity and can be made from the fermentation of biomass(4). Operando IR spectroscopy was used to study the oxidation pathway of ethanol and Stark tuning behavior of carbon monoxide on Pt, Ru, and PtRu electrodes. Potential dependent products such as acetaldehyde, acetic acid and carbon monoxide are identified as well as previously

  5. DESY: Theory with flavour

    International Nuclear Information System (INIS)

    Rueckl, R.

    1989-01-01

    Last year, the annual Theory Workshop at the German DESY Laboratory in Hamburg had 'Flavour Physics' as its main theme. The sighting by the UA1 experiment at CERN's proton-antiproton collider and by the ARGUS team at DESY of 'oscillations' in the electrically neutral B mesons carrying the beauty quantum number, and the measurement at CERN of a new parameter in the delicate violation of combined particle-antiparticle and left-right symraetry (CP) in the decays of neutral kaons have made this subject particularly topical

  6. Agency Theory

    DEFF Research Database (Denmark)

    Linder, Stefan; Foss, Nicolai Juul

    Agency theory studies the problems and solutions linked to delegation of tasks from principals to agents in the context of conflicting interests between the parties. Beginning from clear assumptions about rationality, contracting and informational conditions, the theory addresses problems of ex a...... agency theory to enjoy considerable scientific impact on social science; however, it has also attracted considerable criticism.......Agency theory studies the problems and solutions linked to delegation of tasks from principals to agents in the context of conflicting interests between the parties. Beginning from clear assumptions about rationality, contracting and informational conditions, the theory addresses problems of ex...

  7. Atomic theories

    CERN Document Server

    Loring, FH

    2014-01-01

    Summarising the most novel facts and theories which were coming into prominence at the time, particularly those which had not yet been incorporated into standard textbooks, this important work was first published in 1921. The subjects treated cover a wide range of research that was being conducted into the atom, and include Quantum Theory, the Bohr Theory, the Sommerfield extension of Bohr's work, the Octet Theory and Isotopes, as well as Ionisation Potentials and Solar Phenomena. Because much of the material of Atomic Theories lies on the boundary between experimentally verified fact and spec

  8. Grounded theory.

    Science.gov (United States)

    Harris, Tina

    2015-04-29

    Grounded theory is a popular research approach in health care and the social sciences. This article provides a description of grounded theory methodology and its key components, using examples from published studies to demonstrate practical application. It aims to demystify grounded theory for novice nurse researchers, by explaining what it is, when to use it, why they would want to use it and how to use it. It should enable nurse researchers to decide if grounded theory is an appropriate approach for their research, and to determine the quality of any grounded theory research they read.

  9. 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.)

  10. Tautomerism methods and theories

    CERN Document Server

    Antonov, Liudmil

    2013-01-01

    Covering the gap between basic textbooks and over-specialized scientific publications, this is the first reference available to describe this interdisciplinary topic for PhD students and scientists starting in the field. The result is an introductory description providing suitable practical examples of the basic methods used to study tautomeric processes, as well as the theories describing the tautomerism and proton transfer phenomena. It also includes different spectroscopic methods for examining tautomerism, such as UV-VIs, time-resolved fluorescence spectroscopy, and NMR spectrosc

  11. Plasmonics theory and applications

    CERN Document Server

    Shahbazyan, Tigran V

    2014-01-01

    This contributed volume summarizes recent theoretical developments in plasmonics and its applications in physics, chemistry, materials science, engineering, and medicine. It focuses on recent advances in several major areas of plasmonics including plasmon-enhanced spectroscopies, light scattering, many-body effects, nonlinear optics, and ultrafast dynamics. The theoretical and computational methods used in these investigations include electromagnetic calculations, density functional theory calculations, and nonequilibrium electron dynamics calculations. The book presents a comprehensive overview of these methods as well as their applications to various current problems of interest.

  12. Superstring theory

    International Nuclear Information System (INIS)

    Schwarz, J.H.

    1985-01-01

    Dual string theories, initially developed as phenomenological models of hadrons, now appear more promising as candidates for a unified theory of fundamental interactions. Type I superstring theory (SST I), is a ten-dimensional theory of interacting open and closed strings, with one supersymmetry, that is free from ghosts and tachyons. It requires that an SO(eta) or Sp(2eta) gauge group be used. A light-cone-gauge string action with space-time supersymmetry automatically incorporates the superstring restrictions and leads to the discovery of type II superstring theory (SST II). SST II is an interacting theory of closed strings only, with two D=10 supersymmetries, that is also free from ghosts and tachyons. By taking six of the spatial dimensions to form a compact space, it becomes possible to reconcile the models with our four-dimensional perception of spacetime and to define low-energy limits in which SST I reduces to N=4, D=4 super Yang-Mills theory and SST II reduces to N=8, D=4 supergravity theory. The superstring theories can be described by a light-cone-gauge action principle based on fields that are functionals of string coordinates. With this formalism any physical quantity should be calculable. There is some evidence that, unlike any conventional field theory, the superstring theories provide perturbatively renormalizable (SST I) or finite (SST II) unifications of gravity with other interactions

  13. Spectroscopy of Burn Wounds

    Science.gov (United States)

    1990-04-01

    first task was to select and purchase a Visible/Near- infrared spectrophotometer suitable for non-contacting spectroscopy of biological tissues...FiLE COPY AD 0 NContract No: DAMD17-88-C-8125 N Title: Spectroscopy of Burn Wounds I Principal Investigator: Martin A. Afromowitz, Ph.D. PI Address...Include Security Classification) SPECTROSCOPY OF BURN WOUNDS 12. PERSONAL AUTHOR(S) Martin A. Afromowitz, Ph.D., and James B. Callis, Ph.D. 13a. TYPE OF

  14. Dependence theory via game theory

    NARCIS (Netherlands)

    Grossi, D.; Turrini, P.

    2011-01-01

    In the multi-agent systems community, dependence theory and game theory are often presented as two alternative perspectives on the analysis of social interaction. Up till now no research has been done relating these two approaches. The unification presented provides dependence theory with the sort

  15. String theory or field theory?

    International Nuclear Information System (INIS)

    Marshakov, Andrei 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 string theory in the modern picture of the physical world. Even though quantum field theory describes a wide range 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. (reviews of topical problems)

  16. 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...

  17. 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...

  18. 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...

  19. 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.)

  20. 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.)

  1. OMS 1987 Annual Report.

    Science.gov (United States)

    Association of Research Libraries, Washington, DC. Office of Management Studies.

    Designed to serve both as an activity report on Office of Management Studies (OMS) progress during 1987 and a catalog of OMS services and products, this annual report focuses on the management of technology in a scholarly environment. Programs and services are reported in five sections: (1) Applied Research and Development (the Institute on…

  2. Folklife Annual, 1987.

    Science.gov (United States)

    Jabbour, Alan, Ed.; Hardin, James, Ed.

    This annual publication is intended to promote the documentation and study of the folklife of the United States, to share the traditions, values, and activities of U.S. folk culture, and to serve as a national forum for the discussion of ideas and issues in folklore and folklife. The articles in this collection are: (1) "Eating in the Belly…

  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. 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

  5. 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.)

  6. 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

  7. 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...

  8. 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

  9. 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.

  10. 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

  11. 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

  12. 52nd Annual Meeting

    Indian Academy of Sciences (India)

    1987-01-01

    Jan 1, 1987 ... At the invitation of the Banaras Hindu. University, Varanasi, the 52nd Annual Meeting of the Academy was held in the BHU campus from Friday 7 to Monday 10 November 1986. The Meeting began with the inaugural function in the newly completed University. Auditorium, Swatantrata Bhavan, at 6 p.m. on.

  13. 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

  14. 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...

  15. 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...

  16. 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...

  17. 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

  18. 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

  19. 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.)

  20. 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

  1. 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.)

  2. 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...

  3. 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

  4. 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

  5. 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)

  6. 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.)

  7. 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

  8. 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

  9. 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.)

  10. 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.

  11. 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.

  12. 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…

  13. 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...

  14. 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...

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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)

  20. RTE annual results 2005

    International Nuclear Information System (INIS)

    2006-01-01

    This annual report presents the results of the RTE (Electric power Transport Network). The year 2005 is marked by the new status of RTE, as a limited company. The financial good performances, the market, the open network, the environmental policy, the human resources and the european and international relations are discussed. (A.L.B.)

  1. 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...

  2. 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.

  3. 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…

  4. 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.

  5. Carolinas Communication Annual, 1998.

    Science.gov (United States)

    McLennan, David B.

    1998-01-01

    This 1998 issue of "Carolinas Communication Annual" contains the following articles: "Give Me That Old Time Religion?: A Study of Religious Themes in the Rhetoric of the Ku Klux Klan" (John S. Seiter); "The Three Stooges versus the Third Reich" (Roy Schwartzman); "Interdisciplinary Team Teaching: Implementing…

  6. 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.  

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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.

  13. 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.)

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.)

  20. 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

  1. 57th Annual Meeting

    Indian Academy of Sciences (India)

    1992-01-01

    Jan 1, 1992 ... At the invitation of the National Chemical. Laboratory, Pune, the 57th Annual Meeting of the Academy was held at Pune ftom 8 to 11. November 1991. The Meeting began with the inaugural session on the morning of Friday, 8 November at the National Chemical laboratory (NCl). Auditorium. Dr R A ...

  2. 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

  3. 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

  4. 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.)

  5. 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...

  6. 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

  7. 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

  8. 1977 Annual report

    International Nuclear Information System (INIS)

    The research areas of the LYON Nuclear Physics Institute are the following: in theoretical physics, nuclear structure, particle physics, nuclear reactions, elastic scattering; in nuclear experimental physics, nuclear reactions, intermediate and high energy physics, nuclear spectroscopy, perinuclear physics and chemistry. Instrumentation and technical operations are described [fr

  9. 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

  10. Annual meeting of the Advanced Light Source Users` Association

    Energy Technology Data Exchange (ETDEWEB)

    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.

  11. 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

  12. Comparison of the rate constants for energy transfer in the light-harvesting protein, C-phycocyanin, calculated from Foerster`s theory and experimentally measured by time-resolved fluorescence spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Debreczeny, Martin Paul [Univ. of California, Berkeley, CA (United States)

    1994-05-01

    We have measured and assigned rate constants for energy transfer between chromophores in the light-harvesting protein C-phycocyanin (PC), in the monomeric and trimeric aggregation states, isolated from Synechococcus sp. PCC 7002. In order to compare the measured rate constants with those predicted by Fdrster`s theory of inductive resonance in the weak coupling limit, we have experimentally resolved several properties of the three chromophore types ({beta}{sub 155} {alpha}{sub 84}, {beta}{sub 84}) found in PC monomers, including absorption and fluorescence spectra, extinction coefficients, fluorescence quantum yields, and fluorescence lifetimes. The cpcB/C155S mutant, whose PC is missing the {beta}{sub 155} chromophore, was, useful in effecting the resolution of the chromophore properties and in assigning the experimentally observed rate constants for energy transfer to specific pathways.

  13. Kinetics and spectroscopy of low temperature plasmas

    CERN Document Server

    Loureiro, Jorge

    2016-01-01

    This is a comprehensive textbook designed for graduate and advanced undergraduate students. Both authors rely on more than 20 years of teaching experience in renowned Physics Engineering courses to write this book addressing the students’ needs. Kinetics and Spectroscopy of Low Temperature Plasmas derives in a full self-consistent way the electron kinetic theory used to describe low temperature plasmas created in the laboratory with an electrical discharge, and presents the main optical spectroscopic diagnostics used to characterize such plasmas. The chapters with the theoretical contents make use of a deductive approach in which the electron kinetic theory applied to plasmas with basis on the electron Boltzmann equation is derived from the basic concepts of Statistical and Plasma Physics. On the other hand, the main optical spectroscopy diagnostics used to characterize experimentally such plasmas are presented and justified from the point of view of the Atomic and Molecular Physics. Low temperature plasmas...

  14. Viability Theory

    CERN Document Server

    Aubin, Jean-Pierre; Saint-Pierre, Patrick

    2011-01-01

    Viability theory designs and develops mathematical and algorithmic methods for investigating the adaptation to viability constraints of evolutions governed by complex systems under uncertainty that are found in many domains involving living beings, from biological evolution to economics, from environmental sciences to financial markets, from control theory and robotics to cognitive sciences. It involves interdisciplinary investigations spanning fields that have traditionally developed in isolation. The purpose of this book is to present an initiation to applications of viability theory, explai

  15. Model theory

    CERN Document Server

    Chang, CC

    2012-01-01

    Model theory deals with a branch of mathematical logic showing connections between a formal language and its interpretations or models. This is the first and most successful textbook in logical model theory. Extensively updated and corrected in 1990 to accommodate developments in model theoretic methods - including classification theory and nonstandard analysis - the third edition added entirely new sections, exercises, and references. Each chapter introduces an individual method and discusses specific applications. Basic methods of constructing models include constants, elementary chains, Sko

  16. Heterodyned holographic spectroscopy

    NARCIS (Netherlands)

    Douglas, NG

    In holographic spectroscopy an image of an interference pattern is projected onto a detector and transformed back to the input spectrum. The general characteristics are similar to those of Fourier transform spectroscopy, but the spectrum is obtained without scanning. In the heterodyned arrangement

  17. Hadron spectroscopy: Workshop summary

    International Nuclear Information System (INIS)

    Comyn, M.

    1993-01-01

    The hadron spectroscopy sessions of the Working Group on Hadron and Nuclear Spectroscopy are summarized. The present status of the field is discussed, along with the main priorities and open questions for the future. The required characteristics of optimum future facilities are outlined

  18. Single-Molecule Spectroscopy

    Indian Academy of Sciences (India)

    IAS Admin

    GENERAL ARTICLE. Single-Molecule Spectroscopy. Every Molecule is Different! Kankan Bhattacharyya. Keywords. Single-molecule spectroscopy. (SMS), confocal microscopy,. FCS, sm-FRET, FLIM. 1 High-resolution spectrum re- fers to a spectrum consisting of very sharp lines. The sharp lines clearly display transitions to ...

  19. 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

  20. 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

  1. Galois Theory

    CERN Document Server

    Cox, David A

    2012-01-01

    Praise for the First Edition ". . .will certainly fascinate anyone interested in abstract algebra: a remarkable book!"—Monatshefte fur Mathematik Galois theory is one of the most established topics in mathematics, with historical roots that led to the development of many central concepts in modern algebra, including groups and fields. Covering classic applications of the theory, such as solvability by radicals, geometric constructions, and finite fields, Galois Theory, Second Edition delves into novel topics like Abel’s theory of Abelian equations, casus irreducibili, and the Galo

  2. Game theory.

    Science.gov (United States)

    Dufwenberg, Martin

    2011-03-01

    Game theory is a toolkit for examining situations where decision makers influence each other. I discuss the nature of game-theoretic analysis, the history of game theory, why game theory is useful for understanding human psychology, and why game theory has played a key role in the recent explosion of interest in the field of behavioral economics. WIREs Cogni Sci 2011 2 167-173 DOI: 10.1002/wcs.119 For further resources related to this article, please visit the WIREs website. Copyright © 2010 John Wiley & Sons, Ltd.

  3. Elastoplasticity theory

    CERN Document Server

    Hashiguchi, Koichi

    2009-01-01

    This book details the mathematics and continuum mechanics necessary as a foundation of elastoplasticity theory. It explains physical backgrounds with illustrations and provides descriptions of detailed derivation processes..

  4. IKO Annual report 1979

    International Nuclear Information System (INIS)

    1980-01-01

    A review of the work performed at IKO over the past year is presented. In particular, electron scattering, muon and hadron physics, nuclear theory, radio- and nuclear chemistry, and the MEA linac. (G.T.H.)

  5. Annual report, 1975

    International Nuclear Information System (INIS)

    1976-12-01

    Research progress during the year is described for the following subject areas: (1) toroidal confinement experiments, (2) toroidal device fabrication and device studies, (3) theory, (4) small-machine experiments, (5) engineering and development, and (6) fusion reactor design

  6. Quantum-limit spectroscopy

    CERN Document Server

    Ficek, Zbigniew

    2017-01-01

    This book covers the main ideas, methods, and recent developments of quantum-limit optical spectroscopy and applications to quantum information, resolution spectroscopy, measurements beyond quantum limits, measurement of decoherence, and entanglement. Quantum-limit spectroscopy lies at the frontier of current experimental and theoretical techniques, and is one of the areas of atomic spectroscopy where the quantization of the field is essential to predict and interpret the existing experimental results. Currently, there is an increasing interest in quantum and precision spectroscopy both theoretically and experimentally, due to significant progress in trapping and cooling of single atoms and ions. This progress allows one to explore in the most intimate detail the ways in which light interacts with atoms and to measure spectral properties and quantum effects with high precision. Moreover, it allows one to perform subtle tests of quantum mechanics on the single atom and single photon scale which were hardly eve...

  7. 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

  8. 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

  9. 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.

  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. 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

  12. Annual General Asssembly

    CERN Multimedia

    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)

  13. 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)

  14. Coal industry annual 1997

    International Nuclear Information System (INIS)

    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

  15. 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

  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. 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.

  18. 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.

  19. 2017 Annual Technology Baseline

    Energy Technology Data Exchange (ETDEWEB)

    Cole, Wesley J [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Hand, M. M [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Eberle, Annika [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Beiter, Philipp C [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Kurup, Parthiv [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Turchi, Craig S [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Feldman, David J [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Margolis, Robert M [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Augustine, Chad R [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Maness, Michael [Formerly NREL; O' Connor, Patrick [Oak Ridge National Laboratory

    2018-03-26

    Consistent cost and performance data for various electricity generation technologies can be difficult to find and may change frequently for certain technologies. With the Annual Technology Baseline (ATB), the National Renewable Energy Laboratory annually provides an organized and centralized set of such cost and performance data. The ATB uses the best information from the Department of Energy national laboratories' renewable energy analysts as well as information from the Energy Information Administration for fuel-based technologies. The ATB has been reviewed by experts and it includes the following electricity generation technologies: land-based wind, offshore wind, utility-scale solar photovoltaics (PV), commercial-scale solar PV, residential-scale solar PV, concentrating solar power, geothermal power, hydropower, coal, natural gas, nuclear, and conventional biopower. This webinar presentation introduces the 2017 ATB.

  20. 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

  1. 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....”

  2. 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

  3. NSLS annual report 1984

    International Nuclear Information System (INIS)

    Klaffky, R.; Thomlinson, W.

    1984-01-01

    The first comprehensive Annual Report of the National Synchrotron Light Source comes at a time of great activity and forward motion for the facility. In the following pages we outline the management changes that have taken place in the past year, the progress that has been made in the commissioning of the x-ray ring and in the enhanced utilization of the uv ring, together with an extensive discussion of the interesting scientific experiments that have been carried out

  4. NSLS annual report 1984

    Energy Technology Data Exchange (ETDEWEB)

    Klaffky, R.; Thomlinson, W. (eds.)

    1984-01-01

    The first comprehensive Annual Report of the National Synchrotron Light Source comes at a time of great activity and forward motion for the facility. In the following pages we outline the management changes that have taken place in the past year, the progress that has been made in the commissioning of the x-ray ring and in the enhanced utilization of the uv ring, together with an extensive discussion of the interesting scientific experiments that have been carried out.

  5. Annual report 1979

    International Nuclear Information System (INIS)

    1980-01-01

    The 1979 annual report of HMI presents information on the major scientific findings of this year in the fields of nuclear and radiation physics, radiation chemistry, radiochemistry, data processing and electronics as well as on the scientific cooperation with universities, institutions, and the industry. The general development of HMI, its structure and organisation are reviewed. A detailed list of publications and lectures (also by foreign guests of HMI) in the various fields of research is given. (RB) [de

  6. Annual report 1976

    International Nuclear Information System (INIS)

    1977-02-01

    In part 1, the annual report informs of the organizational and administrative development of the Bundesanstalt, in its 2nd part it presents a survey of scientific activities in 1976, examinations carried out, measuring devices and operational equipment given permission to, and cooperation in national and international bodies. The 3rd part contains scientific summaries of activities published and not published, which were either concluded in the year under review or which came to some interim results. (orig.) [de

  7. Annual Report 2005

    International Nuclear Information System (INIS)

    Swiboda, G.

    2006-01-01

    The Annual Report of the Institute of Atomic Energy describes the results of the research activities carried out in 2005. The document consist of seven parts: General Information; Operation and safety of MARIA reactor; Radiological protection and dosimetry; Nuclear Technology in Energy Generation; Solid State Physics; Nuclear techniques in Health and Environment Protection management of Hazards and in last section the list of published in 2004 papers, conferences, seminars, workshops, research projects and educational activities are presented

  8. TIARA annual report 1998

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1999-10-01

    This annual report describes research and development activities which have been performed with the JAERI TIARA (Takasaki Ion Accelerators for Advanced Radiation Application) facilities from April 1, 1998 to March 31, 1999. Summary reports of 95 papers and brief descriptions on the status of TIARA in the period are contained. A list of publications, the type of research collaborations and organization of TIARA are also given as appendices. (author)

  9. TIARA annual report 2001

    Energy Technology Data Exchange (ETDEWEB)

    Saidoh, Masahiro; Ohara, Yoshihiro; Namba, Hideki (eds.) [Japan Atomic Energy Research Inst., Takasaki, Gunma (Japan). Takasaki Radiation Chemistry Research Establishment] [and others

    2002-11-01

    This annual report describes research and development activities which have been performed with the JAERI TIARA (Takasaki Ion Accelerators for Advanced Radiation Application) facilities from April 1, 2001 to March 31, 2002. Summary reports of 109 papers and brief descriptions on the status of TIARA in the period are contained. A list of publications, the type of research collaborations and organization of TIARA are also given as appendices. (author)

  10. Annual report 1991

    International Nuclear Information System (INIS)

    Broda, R.; Lesniak, L.; Malecki, P.; Stachura, Z.; Wojciechowski, H.

    1992-01-01

    The material presented describing the scientific activities of the Henryk Niewodniczanski Institute of Nuclear Physics in 1991 is the first annual report in several years.The arrangement of the report from various departments reflect the present structure of the Institute and is meant to help in the future task of reconstructing the Institute. Few guidelines proposed by the editorial board gave the individual departments much freedom in selecting the material and choosing the volume and format of presentation. (author)

  11. Risoe annual report 1987

    International Nuclear Information System (INIS)

    1988-06-01

    An explanation of Risoe National Laboratory's function within the Danish research system is followed by brief accounts of research activities at Risoe during 1987. Energy resources, technology and policy are discussed, the annual accounts are presented, a guide to the National Laboratory and a list of its publications are given. Some of the research activities that took place in 1987 described in more detail are within the fields of chemistry and the environment, superconductivity, new aspects of powdery mildew, polymers and robotics. (AB)

  12. Annual Report 1979

    International Nuclear Information System (INIS)

    1980-01-01

    This annual report from the Netherlands Centre for Energy Research, includes the progress made in the five main research areas: fission energy, nuclear fusion and superconductivity, combustion energy (including environmental research), current energy and non-energetic applications of nuclear fission. Studies performed by the Energy Study Centrum, a department within ECN, and the Bureau for Energy Research Projects are described. A financial report is presented and a list of publications included. (C.F.)

  13. Uranium industry annual, 1988

    International Nuclear Information System (INIS)

    1989-01-01

    This report presents data on US uranium raw materials and marketing activities of the domestic uranium industry. It contains aggregated data reported by US companies on the ''Uranium Industry Annual Survey'' (1988), Form EIA-858, and historical data from prior data collections and other pertinent sources. The report was prepared by the Energy Information Administration (EIA), the independent agency for data collection and analysis with the US Department of Energy

  14. Annual Report 2005

    International Nuclear Information System (INIS)

    Michalik, J.; Smulek, W.; Godlewska-Para, E.

    2006-01-01

    The Annual Report of the Institute of Nuclear Chemistry and Technology (Warsaw, Poland) describes the activities of the Institute in 2005. The document consist of four parts: (1) Radiation chemistry and physics, radiation technologies; (2) Radiochemistry, stable isotopes, nuclear analytical methods, general chemistry; (3) Radiobiology; (4) Nuclear technologies and methods. In total - 73 detailed papers prepared by the Institute workers and collaborating scientists are presented. General information on the Institute status, personnel activity and the international cooperation is also listed

  15. 2008 annual merit review

    Energy Technology Data Exchange (ETDEWEB)

    None, None

    2009-01-18

    The 2008 DOE Vehicle Technologies Program Annual Merit Review was held February 25-28, 2008 in Bethesda, Maryland. The review encompassed all of the work done by the Vehicle Technologies Program: a total of 280 individual activities were reviewed, by a total of just over 100 reviewers. A total of 1,908 individual review responses were received for the technical reviews, and an additional 29 individual review responses were received for the plenary session review.

  16. Annual report ISIS

    International Nuclear Information System (INIS)

    Biggin, S.

    1988-07-01

    The paper presents the 1988 Annual Report for ISIS (United Kingdom). A description is given of the accelerator and target station. The capability of ISIS is described including the facilities available and the type of science carried out using the instruments. The development and support activities are outlined, along with the ISIS organisation and user interaction. The appendix contains experimental reports on research work conducted at ISIS. (U.K.)

  17. TIARA annual report 1997

    Energy Technology Data Exchange (ETDEWEB)

    Tanaka, Ryuichi; Saido, Masahiro; Nashiyama, Isamu [eds.] [Japan Atomic Energy Research Inst., Takasaki, Gunma (Japan). Takasaki Radiation Chemistry Research Establishment] [and others

    1998-10-01

    This annual report describes research activities which have been performed with the JAERI TIARA (Takasaki Ion Accelerators for Advanced Radiation Application) facilities from April 1, 1997 to March 31, 1998. Summary reports of 90 papers and brief descriptions on the status of TIARA in the period are contained. A list of publications, the type of research collaborations and organization of TIARA are also given as appendices. (author)

  18. TIARA annual report 1999

    Energy Technology Data Exchange (ETDEWEB)

    Saidoh, Masahiro; Toraishi, Akio; Itoh, Hisayoshi [eds.] [Japan Atomic Energy Research Inst., Takasaki, Gunma (Japan). Takasaki Radiation Chemistry Research Establishment] [and others

    2000-10-01

    This annual report describes research and development activities which have been performed with the JAERI TIARA (Takasaki Ion Accelerators for Advanced Radiation Application) facilities from April 1, 1999 to March 31, 2000. Summary reports of 106 papers and brief descriptions on the status of TIARA in the period are contained. A list of publications, the type of research collaborations and organization of TIARA are also given as appendices. (author)

  19. Annual exposure report

    International Nuclear Information System (INIS)

    Murphy, B.L.; Mann, J.C.

    1983-01-01

    All DOE facilities annually submit occupational radiation exposure data to a central repository. The data include a summary of whole-body exposures, a summary of internal depositions of radioactive materials above specified limits, and occupational exposure reports for termination employees. The 1981 data were received in August 1982 and have been incorporated into a report format, established in 1980, that includes technical discussions and data illustrations

  20. Annual Report 2000

    International Nuclear Information System (INIS)

    2000-01-01

    This annual report gives the activities during the year 2000 and information about the General Direction of the Energy and Raw Materials (DGEMP) in France. The highlights of the year are discussed in the main following topics: public utilities, the Erika oil slick, the petroleum products prices increase, the energy efficiency national program, Eole 2005, the nuclear industry management. The french energy accounting, the publications and the organization of the DGEMP are also provided. (A.L.B.)

  1. Annual Report 2007

    International Nuclear Information System (INIS)

    Swiboda, G.

    2008-01-01

    The Annual Report of the Institute of Atomic Energy describes the results of the research activities carried out in 2007. The document consist of eight parts: General Information; Operation and safety of MARIA reactor; Radiation protection and dosimetry; Nuclear technology in energy generation; Condensed matter physics; Nuclear techniques in health and environment protection management of hazards; Radioisotope center POLATOM and in last section in which the lists of published in 2007 papers, conferences, seminars, workshops, research projects and educational activities are presented

  2. Annual report 2000

    International Nuclear Information System (INIS)

    2000-01-01

    This year 2000 annual report of the CEA (atomic energy commissariat) gives a general overview of the CEA activities and organization in the domains of the defence, the nuclear energy the technological research and the fundamental research. It is presented in seven main parts: contribution to national defence, civil nuclear research, technological research for the industry, pushing back the frontiers of scientific knowledge in physics and life science, mastery of installations; institute for protection and nuclear safety, research resources. (A.L.B.)

  3. ILL Annual Report 1974

    International Nuclear Information System (INIS)

    1974-01-01

    This annual report provides a general view of the activities of the different sections of the ILL. In 1974, twenty-two different neutron spectrometers with different characteristics were available on a regular basis. Moreover, a number of special neutron sources were employed for on-line experiments. The major effort was devoted to an increase in experimental systems and to the development of new measurement techniques [fr

  4. Annual report 1980

    International Nuclear Information System (INIS)

    1980-12-01

    In this annual report a survey is given about the research programs of the named institute during 1980. The research concerns experiments with synchrotron radiation, hyperfine structure studies, experiments with the DORIS and PETRA storage rings, and experiments at the CERN accelerators. Furthermore the development of instruments in this institute is described. In addition a list of publications, contributions to conferences, and theses of this institute is given. (HSI)

  5. Annual Report 2008

    International Nuclear Information System (INIS)

    Zielinska, M.; Gawlikowicz, W.

    2009-06-01

    The Annual Report of the Heavy Ion Laboratory, University of Warsaw describes the activities of Laboratory in 2008. 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 directors of the Heavy Ion Laboratory: prof. J. Jastrzebski, prof. J. Kownacki and prof. K. Rusek is also given

  6. TIARA annual report 1996

    International Nuclear Information System (INIS)

    1997-11-01

    This annual report describes research activities which have been performed with the JAERI TIARA (Takasaki Ion Accelerators for Advanced Radiation Application) facilities from April 1, 1996 to March 31, 1997. Summary reports of 88 papers and 4 brief descriptions on the status of TIARA in the period are contained. A list of publications, the type of research collaborations and organization of TIARA are also given as appendices. (J.P.N.)

  7. NERSC 1998 annual report

    Energy Technology Data Exchange (ETDEWEB)

    Hules, John (ed.)

    1999-03-01

    This 1998 annual report from the National Scientific Energy Research Computing Center (NERSC) presents the year in review of the following categories: Computational Science; Computer Science and Applied Mathematics; and Systems and Services. Also presented are science highlights in the following categories: Basic Energy Sciences; Biological and Environmental Research; Fusion Energy Sciences; High Energy and Nuclear Physics; and Advanced Scientific Computing Research and Other Projects.

  8. Annual report 1991

    Energy Technology Data Exchange (ETDEWEB)

    Broda, R.; Lesniak, L.; Malecki, P.; Stachura, Z.; Wojciechowski, H. [eds.

    1992-12-31

    The material presented describing the scientific activities of the Henryk Niewodniczanski Institute of Nuclear Physics in 1991 is the first annual report in several years.The arrangement of the report from various departments reflect the present structure of the Institute and is meant to help in the future task of reconstructing the Institute. Few guidelines proposed by the editorial board gave the individual departments much freedom in selecting the material and choosing the volume and format of presentation. (author).

  9. Annual report 2005

    International Nuclear Information System (INIS)

    2005-01-01

    This annual report of the Group Gaz de France presents the activities for the year 2005 in four main chapters: the group profile, the governance and the challenges; the energy and services display and the infrastructures; the capital opening and some key data; the group collaborators, the energy conservation, the research programs and the future of the gas and the electricity. (A.L.B.)

  10. Annual Report 2007

    International Nuclear Information System (INIS)

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

    2008-01-01

    The ''Annual Report 2007'' describes activities of Andrzej Soltan Institute for Nuclear Studies in 2007. Report consists of two parts. First one consist of of general information about location, management, scientific council, personnel, financial support and conferences while the second one describes the scientific activity of Institute. This part is divided into subsections which present progress in research of the Institut Departments and Establishments. A Foreword to all report written by Director of the Institute prof. Grzegorz Wrochna is also given

  11. Total - annual report 2005

    International Nuclear Information System (INIS)

    2006-01-01

    This annual report presents the activities and results of TOTAL S.A., french society on oil and gas. It deals with statistics, the managers, key information on financial data and risk factors, information on the Company, unresolved Staff Comments, employees, major Shareholders, consolidated statements, markets, security, financial risks, defaults dividend arrearages and delinquencies, controls and procedures, code of ethics and financial statements. (A.L.B.)

  12. Annual report 1976

    International Nuclear Information System (INIS)

    Nilsson, A.

    1976-01-01

    This annual report contains research reports from the various groups of the Research Institute of Physics, Stockholm. Reports are made by workers in the Atomic and Molecular Physics group, the Surface Physics group, the Nuclear Physics group, the group researching into High Energy Physics and related topics and the Instrumentation and Methods group. The report also contains a list of the papers published by members of the Institute during the year and a list of the theses which were presented. (B.D.)

  13. Annual Report 2006

    International Nuclear Information System (INIS)

    Swiboda, G.

    2007-01-01

    The Annual Report of the Institute of Atomic Energy describes the results of the research activities carried out in 2006. The document consist of seven parts: General Information; Operation and safety of MARIA reactor; Radiation protection and dosimetry; Nuclear Technology in Energy Generation; Solid State Physics; Nuclear techniques in Health and Environment Protection management of Hazards and in last section the list of published in 2006 papers, conferences, seminars, workshops, research projects and educational activities are presented

  14. Annual report 2005

    International Nuclear Information System (INIS)

    2005-01-01

    Areva is a world energy expert on technological solutions for nuclear power generation and electricity transmission and distribution. This 2005 annual report provides information on the Group results in the following domains: information pertaining to the transaction, general information on the company and share capital, information on company operations, new developments and future prospects, assets, financial position, financial performance, corporate governance, recent developments and outlook. (A.L.B.)

  15. Annual Report 2005

    International Nuclear Information System (INIS)

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

    2006-06-01

    The ''Annual Report 2005'' describes activities of Andrzej Soltan Institute for Nuclear Studies in 2005. Report consists in general two parts. First consists of general information about location, management, scientific council, personnel financial support and conferences while the second one the scientific activity of Institute. This part is divided into subsections which present progress in research of the Institut Departments and Establishments. A Foreword to report written by Director of the Institute prof. Ziemowit Sujkowski is also given

  16. Annual Report 2006

    International Nuclear Information System (INIS)

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

    2007-06-01

    The ''Annual Report 2006'' describes activities of Andrzej Soltan Institute for Nuclear Studies in 2006. Report consists in general two parts. First consists of general information about location, management, scientific council, personnel, financial support and conferences while the second one the scientific activity of Institute. This part is divided into subsections which present progress in research of the Institut Departments and Establishments. A Foreword to report written by Director of the Institute Grzegorz Wrochna is also given

  17. NIKHEF annual report 1983

    International Nuclear Information System (INIS)

    1984-01-01

    This annual report of NIKHEF, Amsterdam (Netherlands) describes experiments carried out at CERN (Geneve), DESY (Hamburg) viz. WA25; CHARM-collaboration; ACCMOR experiments; proton-antiproton collision; LEAR; MARK-J; Crystal Ball experiment; HERA. For the nuclear physics section, experiments are described on electro-excitation of nuclei; pion and muon physics. Theoretical studies are listed concerning electromagnetic interactions in the sigma-omega model and delta-nuclei dynamics. A radiochemical and technical part concludes the report. (Auth.)

  18. 2002 annual report

    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 2002 provides information on financial highlights, corporate governance, organization of the Group, share, sustainable development policy (integration into the management practices, financial and environmental responsibility, responsibility to the employees and to the society), nuclear power (front end division, reactors and services division, back end division), connectors division, equity interests and financial report. (A.L.B.)

  19. TIARA annual report 2002

    International Nuclear Information System (INIS)

    2003-11-01

    This annual report describes research and development activities which have been performed with the JAERI TIARA (Takasaki Ion Accelerators for Advanced Radiation Application) facilities from April 1, 2002 to March 31, 2003. Summary reports of 113 papers and brief descriptions on the status of TIARA in the period are contained. A list of publications, the type of research collaborations and organization of TIARA are also given as appendices. (author)

  20. TIARA annual report 2000

    Energy Technology Data Exchange (ETDEWEB)

    Saidoh, Masahiro; Toraishi, Akio; Namba, Hideki (eds.) [Japan Atomic Energy Research Inst., Takasaki, Gunma (Japan). Takasaki Radiation Chemistry Research Establishment] [and others

    2001-11-01

    This annual report describes research and development activities which have been performed with the JAERI TIARA (Takasaki Ion Accelerators for Advanced Radiation Application) facilities from April 1, 2000 to March 31, 2001. Summary reports of 103 papers and brief descriptions on the status of TIARA in the period are contained. A list of publications, the type of research collaborations and organization of TIARA are also given as appendices. (author)