Interplay of intra-atomic and interatomic effects: An investigation of the 2p core level spectra of atomic Fe and molecular FeCl2

International Nuclear Information System (INIS)

Richter, T.; Wolff, T.; Zimmermann, P.; Godehusen, K.; Martins, M.

2004-01-01

The 2p photoabsorption and photoelectron spectra of atomic Fe and molecular FeCl 2 were studied by photoion and photoelectron spectroscopy using monochromatized synchrotron radiation and atomic or molecular beam technique. The atomic spectra were analyzed with configuration interaction calculations yielding excellent agreement between experiment and theory. For the analysis of the molecular photoelectron spectrum which shows pronounced interatomic effects, a charge transfer model was used, introducing an additional 3d 7 configuration. The resulting good agreement between the experimental and theoretical spectrum and the remarkable similarity of the molecular with the corresponding spectrum in the solid phase opens a way to a better understanding of the interplay of the interatomic and intra-atomic interactions in the 2p core level spectra of the 3d metal compounds

Bibliography on atomic energy levels and spectra. Special pub., Jul 1971--Jun 1975

International Nuclear Information System (INIS)

Hagan, L.

1977-01-01

This is the first supplement to the NBS Special Publication 363, 'Bibliography on Atomic Energy Levels and Spectra, July 1968 through June 1971,' and it covers the most recent literature from July 1971 through June 1975. It contains approximately 2150 references classified by subject for individual atoms and atomic ions. A number index identifies the references. An author index is included. References included contain data on energy levels, classified lines, wavelengths, Zeeman effect, Stark effect, hyperfine structure, isotope shift, ionization potentials, or theory which gives results for specific atoms or atomic ions

Systematic comparisons between the 4d spectra of lanthanide atoms and solids

Energy Technology Data Exchange (ETDEWEB)

Radtke, E R [Bonn Univ. (Germany, F.R.). Physikalisches Inst.

1979-02-14

It is shown that the lanthanides can be divided into two groups according to the occupation of the 4f subshell in the solid and in the atom. In the first group the 4d absorption spectrum in the atom and in the solid are similar. In the second group the atomic spectrum of the element with nuclear charge Z corresponds to the solid with nuclear charge (Z + 1). Predictions are made for the 4d spectra of those lanthanides which remain to be observed.

Systematic comparisons between the 4d spectra of lanthanide atoms and solids

International Nuclear Information System (INIS)

Radtke, E.R.

1979-01-01

It is shown that the lanthanides can be divided into two groups according to the occupation of the 4f subshell in the solid and in the atom. In the first group the 4d absorption spectrum in the atom and in the solid are similar. In the second group the atomic spectrum of the element with nuclear charge Z corresponds to the solid with nuclear charge (Z + 1). Predictions are made for the 4d spectra of those lanthanides which remain to be observed. (author)

Valter Ritz as a theoretical physicist and his research on atomic spectra theory

International Nuclear Information System (INIS)

El'yashevich, M.A.; Kemberovskaya, N.G.; Tomil'chik, L.M.

1995-01-01

The article presents a historic-methodological analysis of the scientific heritage of an outstanding Swiss physicist Walter Ritz (1878-1909); the analysis is based on the study of a complete collection of his works published in 1911. In addition to a general description of Ritz's works which comprise publications in spectroscopy, variational method and electrodynamics, the article deals in detail with this fundamental research into atomic spectra theory. Elastic and magnetic model of the atom proposed by Ritz for explaining atomic spectra within the framework of the classical approach are discussed. It is shown that the generalized formulas of Balmer and Rydbery, as well as the combination principle which served later as a basis for formalting Bohr's condition of frequencies, were derived by Ritz as regions corollaries of this models and were out of semiempiric nature, as was assumed. 124 refs

The effect of decaying atomic states on integral and time differential Moessbauer spectra

International Nuclear Information System (INIS)

Kankeleit, E.

1975-01-01

Moessbauer spectra for time dependent monopole interaction have been calculated for the case that the nuclear transition feeding the Moessbauer state excites an electric state of the atom. This is assumed to decay in a time comparable with the lifetime of the Moessbauer state. Spectra have been calculated for both time differential and integral experiments. (orig.) [de

Photoabsorption spectra in the perturbative regime for atoms in crossed electric and magnetic fields

International Nuclear Information System (INIS)

Marxer, H.; Moser, I.; O'Mahony, P.F.; Mota-Furtado, F.

1994-01-01

We calculate photoabsorption spectra of atoms in crossed electric and magnetic fields using a truncated basis of Coulomb eigenfunctions. The method yields spectra in the regime where inter-n-mixing is not dominant and allows for the treatment of non-hydrogenic atoms via a simple recourse to quantum defects. We compare results for hydrogen to those obtained in second order perturbation theory where the residual degeneracy left in first order perturbation theory is completely lifted and we show that only a very small basis size is needed to achieve convergence to within the accuracy of second order perturbation theory. In the case of lithium the coupling of an incomplete hydrogen-like manifold to states with non-negligible quantum defects substantially modifies the spectra obtained in comparison to the purely hydrogenic spectra. In the inter-n-mixing regime we also compare our convoluted results directly with an experimental spectrum for hydrogen and find good agreement below the saddle point. (Author)

Heliospheric Neutral Atom Spectra Between 0.01 and 6 keV fom IBEX

Science.gov (United States)

Fuselier, S. A.; Allegrini, F.; Bzowski, M.; Funsten, H. O.; Ghielmetti, A. G.; Gloeckler, G.; Heirtzler, D.; Janzen, P.; Kubiak, M.; Kucharek, H.;

Subthermal linewidths in photoassociation spectra of cold alkaline-earth-metal atoms

International Nuclear Information System (INIS)

Machholm, Mette; Julienne, Paul S.; Suominen, Kalle-Antti

2002-01-01

Narrow s-wave features with subthermal widths are predicted for the 1 Π g photoassociation spectra of cold alkaline-earth-metal atoms. The phenomenon is explained by numerical and analytical calculations. These show that only a small subthermal range of collision energies near threshold contributes to the s-wave features that are excited when the atoms are very far apart. The resonances survive thermal averaging, and may be detectable for Ca cooled near the Doppler cooling temperature of the 4 1 P 1 S laser-cooling transition

Resonance fluorescence spectra of three-level atoms in a squeezed vacuum

International Nuclear Information System (INIS)

Ferguson, M.R.; Ficek, Z.; Dalton, B.J.

1996-01-01

The fluorescence field from one of the two allowed transitions in a three-level atom can sense squeezed fluctuations of a vacuum field coupled to the other transition. We examine the fluorescence spectra of strongly driven three-level atoms in Λ, V, and cascade configurations in which one of the two one-photon transitions is coupled to a finite-bandwidth squeezed vacuum field, when the bandwidth is much smaller than the difference in the atomic transition frequencies, though much larger than atomic decay rates and Rabi frequencies of the driving fields. The driving fields are on one-photon resonance, and the squeezed vacuum field is generated by a degenerate parameter oscillator. Details are only given for the Λ configuration. The extension to the V and cascade configurations is straightforward. We find that in all configurations the fluorescence spectra of the transition not coupled to the squeezed vacuum field are composed of five lines, one central and two pairs of sidebands, with intensities and widths strongly influenced by the squeezed vacuum field. However, only the central component and the outer sidebands exhibit a dependence on the squeezing phase. We also examine the fluorescence spectrum for the cascade configuration with a squeezed vacuum field on resonance with the two-photon transition between the ground and the most excited states and now generated by a nondegenerate parametric oscillator. In this case, where the squeezed vacuum field can be made coupled to both transitions, all spectral lines depend on the squeezing phase. The spectral features are explained in terms of the dressed-atom model of the system. We show that the coherent mixing of the atomic states by the strong driving fields modifies transition rates between the dressed states, which results in the selective phase dependence of the spectral features. copyright 1996 The American Physical Society

High resolution atomic spectra of rare earths : progress report

International Nuclear Information System (INIS)

Saksena, G.D.; Ahmad, S.A.

1976-01-01

High resolution studies of atomic spectra of neodymium and gadolinium are being carried out on a recording Fabry-Perot spectrometer. The present progress report concerns work done on new assignments as well as confirmation of recently assigned electronic configurations and evaluation of isotope shifts of energy levels which have been possible from the isotope shift data obtained for several transitions of NdI, NdII and GdI, GdII respectively. (author)

Photoelectron spectra as a probe of double-core resonsance in two-electron atoms

International Nuclear Information System (INIS)

Grobe, R.; Haan, S.L.; Eberly, J.H.

1996-01-01

The authors calculate photoelectron spectra for a two-electron atom under the influence of two external driving fields, using an essential states formalism. They focus on the regime of so-called coherence transfer, in which electron-electron correlation transfers field-induced photo-coherence from one electron to the other. In the case studied here, two laser fields are resonant with coupled atomic transitions, in the manner familiar from three-level dark-state spectroscopy. Dynamical two electron effects are monitored via the photoelectron energy spectrum. The authors show that the distribution of the photoelectron energies can be singly, doubly or triply peaked depending on the relative laser intensities. The electron spectra are independent of the turn-on sequence of the fields

Line Identification of Atomic and Ionic Spectra of Holmium in the Near-UV. Part I. Spectrum of Ho i

Energy Technology Data Exchange (ETDEWEB)

Al-Labady, N.; Özdalgiç, B. [Graduate School of Engineering and Sciences, Istanbul University, TR-34452 Beyazıt, Istanbul (Turkey); Er, A.; Güzelçimen, F.; Öztürk, I. K.; Başar, Gö. [Faculty of Science, Department of Physics, Istanbul University, TR-34134 Vezneciler, Istanbul (Turkey); Kröger, S. [Hochschule für Technik und Wirtschaft Berlin, Wilhelminenhofstr. 75A, D-12459 Berlin (Germany); Kruzins, A.; Tamanis, M.; Ferber, R., E-mail: ikanat@istanbul.edu.tr [Laser Centre, The University of Latvia, Rainis Boulevard 19, LV-1586 Riga (Latvia)

2017-02-01

The Fourier Transform spectra of a Holmium hollow cathode discharge lamp have been investigated in the UV spectral range from 25,000 up to 31,530 cm{sup −1} (317 to 400 nm). Two Ho spectra have been measured with neon and argon as buffer gases. Based on the intensity ratios from these two spectra, a distinction was made between atomic and ionic lines (ionic lines are discussed in an accompanying paper). Using the known Ho i energy levels, 71 lines could be classified as transitions of atomic Ho, 34 of which have not been published previously. Another 32 lines, which could not be classified, are listed in the literature and assigned as atomic Ho. An additional 370 spectral lines have been assigned to atomic Ho based on the signal-to-noise ratio in the two spectra measured under different discharge conditions, namely with buffer gases argon and neon, respectively. These 370 lines have not been previously listed in the literature.

Fourier transform infrared emission spectra of atomic rubidium: g- and h-states

Czech Academy of Sciences Publication Activity Database

Civiš, Svatopluk; Ferus, Martin; Kubelík, Petr; Chernov, Vladislav E.; Zanozina, Ekaterina M.

2012-01-01

Roč. 45, č. 17 (2012), s. 175002 ISSN 0953-4075 R&D Projects: GA AV ČR IAAX00100903 Institutional support: RVO:61388955 Keywords : Fourier transform infrared emission spectra * atomic rubidium * physical chemistry Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.031, year: 2012

Effects of quantum chemistry models for bound electrons on positron annihilation spectra for atoms and small molecules

International Nuclear Information System (INIS)

Wang Feng; Ma Xiaoguang; Selvam, Lalitha; Gribakin, Gleb; Surko, Clifford M

2012-01-01

The Doppler-shift spectra of the γ-rays from positron annihilation in molecules were determined by using the momentum distribution of the annihilation electron–positron pair. The effect of the positron wavefunction on spectra was analysed in a recent paper (Green et al 2012 New J. Phys. 14 035021). In this companion paper, we focus on the dominant contribution to the spectra, which arises from the momenta of the bound electrons. In particular, we use computational quantum chemistry models (Hartree–Fock with two basis sets and density functional theory (DFT)) to calculate the wavefunctions of the bound electrons. Numerical results are presented for noble gases and small molecules such as H 2 , N 2 , O 2 , CH 4 and CF 4 . The calculations reveal relatively small effects on the Doppler-shift spectra from the level of inclusion of electron correlation energy in the models. For atoms, the difference in the full-width at half-maximum of the spectra obtained using the Hartree–Fock and DFT models does not exceed 2%. For molecules the difference can be much larger, reaching 8% for some molecular orbitals. These results indicate that the predicted positron annihilation spectra for molecules are generally more sensitive to inclusion of electron correlation energies in the quantum chemistry model than the spectra for atoms are. (paper)

Position Dependent Spontaneous Emission Spectra of a Λ-Type Atomic System Embedded in a Defective Photonic Crystal

International Nuclear Information System (INIS)

Entezar, S. Roshan

2012-01-01

We investigate the position dependent spontaneous emission spectra of a Λ-type three-level atom with one transition coupled to the free vacuum reservoir and the other one coupled to a double-band photonic band gap reservoir with a defect mode in the band gap. It is shown that, for the atom at the defect location, we have a two-peak spectrum with a wide dark line due to the strong coupling between the atom and the defect mode. While, when the atom is far from the defect location (or in the absence of the defect mode), the spectrum has three peaks with two dark lines due to the coupling between the atom and the photonic band gap reservoir with the largest density of states near the band edges. On the other hand, we have a four-peak spectrum for the atom at the space in between. Moreover, the average spontaneous emission spectra of the atoms uniformly embedded in high dielectric or low dielectric regions are described. It is shown that the atoms embedded in high (low) dielectric regions far from the defect location, effectively couple to the modes of the lower (upper) photonic band. However, the atoms embedded in high dielectric or low dielectric regions at the defect location, are coupled mainly to the defect modes. While, the atoms uniformly embedded in high (low) dielectric regions with a normal distance from the defect location, are coupled to both of defect and lower (upper) photonic band modes. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

Spectra of highly ionized atoms of tokamak interest

International Nuclear Information System (INIS)

Cowan, R.D.

1977-01-01

The general nature of the change in energy level structures along an isoelectronic sequence is reviewed, with particular emphasis on relativistic effects and changes in coupling conditions. The accuracy of computed wavelengths is checked by comparison with experimental data on inner-shell (x-ray) transitions in singly ionized atoms. Relativistic effects can be extremely important for Δn = 0 transitions, but are taken into account fairly accurately by the approximate relativistic methods used. Computed ionization energies are given for important ions of Cr, Fe, Ni, Kr, Mo, Xe, W, and Au. Computed wavelengths and oscillator strengths are given for resonance lines of most of these elements in the simple isoelectronic sequences of neutral Li, Be, Na, Mg, K, Ni, Cu, and Zn, and more detailed electric- and magnetic-dipole spectra are given for ions of greatest importance

Recent progress in the studies of atomic spectra and transition probabilities by beam-foil spectroscopy

International Nuclear Information System (INIS)

Martinson, I.

1982-01-01

A review is given of recent studies of atomic structure (in particular atomic spectra, energy levels and transition probabilities) using fast beams from ion accelerators. Thanks to improved spectral resolution detailed and quite accurate studies of energy levels are now possible, a number of such results will be discussed. The non-autoionizing, multiply excited levels in atoms and ions (including negative ions) are being vigorously investigated at present, some new results will be reported. The accuracy in lifetime determinations continues to improve, and several new ways for reduction of cascading effects have been developed. Some selected examples of recent progress in lifetime measurements are also included. (orig.)

Interference spectra induced by a bichromatic field in the excited state of a three-level atom

International Nuclear Information System (INIS)

Mavroyannis, C.

1998-01-01

The interference spectra for the excited state of a three-level atom have been considered, where the strong and the weak atomic transitions leading to an electric dipole allowed excited state and to a metastable excited state are driven by resonant and nonresonant laser fields, respectively. In the low intensity limit of the strong laser field, there are two short lifetime excitations, the spontaneous one described by the weak signal field and the one induced by the strong laser field, both of which appear at the same frequency, and a long lifetime excitation induced by the weak laser field. The maximum intensities (heights) of the two peaks describing the short lifetime excitations take equal positive and negative values and, therefore, cancel each other out completely, while the long lifetime excitation dominates. This indicates the disappearance of the short lifetime excitations describing the strong atomic transition for a period equal to the lifetime of the long lifetime excitation, which is roughly equal to half of the lifetime of the metastable state. The computed spectra have been graphically presented and discussed at resonance and for finite detunings. (Copyright (c) 1998 Elsevier Science B.V., Amsterdam. All rights reserved.)

Atomic physics modeling of transmission spectra of Sc-doped aerogel foams to support OMEGA experiments

Energy Technology Data Exchange (ETDEWEB)

Johns, H. M., E-mail: hjohns@lanl.gov; Lanier, N. E.; Kline, J. L.; Fontes, C. J.; Perry, T. S.; Fryer, C. L.; Sherrill, M. E. [Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87544 (United States); Brown, C. R. D.; Morton, J. W. [AWE Aldermaston, Berkshire, Reading RG7 4PR (United Kingdom); Hager, J. D. [Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87544 (United States); Lockheed-Martin, 497 Electronics Parkway, Syracuse, New York 13221 (United States)

2016-11-15

We present synthetic transmission spectra generated with PrismSPECT utilizing both the ATBASE model and the Los Alamos opacity library (OPLIB) to evaluate whether an alternative choice in atomic data will impact modeling of experimental data from radiation transport experiments using Sc-doped aerogel foams (ScSi{sub 6}O{sub 12} at 75 mg/cm{sup 3} density). We have determined that in the 50-200 eV T{sub e} range there is a significant difference in the 1s-3p spectra, especially below 100 eV, and for T{sub e} = 200 eV above 5000 eV in photon energy. Examining synthetic spectra generated using OPLIB with 300 resolving power reveals spectral sensitivity to T{sub e} changes of ∼3 eV.

Time evolution, Lamb shift, and emission spectra of spontaneous emission of two identical atoms

International Nuclear Information System (INIS)

Wang Dawei; Li Zhenghong; Zheng Hang; Zhu Shiyao

2010-01-01

A unitary transformation method is used to investigate the dynamic evolution of two multilevel atoms, in the basis of symmetric and antisymmetric states, with one atom being initially prepared in the first excited state and the other in the ground state. The unitary transformation guarantees that our calculations are based on the ground state of the atom-field system and the self-energy is subtracted at the beginning. The total Lamb shifts of the symmetric and antisymmetric states are divided into transformed shift and dynamic shift. The transformed shift is due to emitting and reabsorbing of virtual photons, by a single atom (nondynamic single atomic shift) and between the two atoms (quasi-static shift). The dynamic shift is due to the emitting and reabsorbing of real photons, by a single atom (dynamic single atomic shift) and between the two atoms (dynamic interatomic shift). The emitting and reabsorbing of virtual and real photons between the two atoms result in the interatomic shift, which does not exist for the one-atom case. The spectra at the long-time limit are calculated. If the distance between the two atoms is shorter than or comparable to the wavelength, the strong coupling between the two atoms splits the spectrum into two peaks, one from the symmetric state and the other from the antisymmetric state. The origin of the red or blue shifts for the symmetric and antisymmetric states mainly lies in the negative or positive interaction energy between the two atoms. In the investigation of the short time evolution, we find the modification of the effective density of states by the interaction between two atoms can modulate the quantum Zeno and quantum anti-Zeno effects in the decays of the symmetric and antisymmetric states.

Ab-initio modeling of an iron laser-induced plasma: Comparison between theoretical and experimental atomic emission spectra

International Nuclear Information System (INIS)

Colgan, J.; Judge, E.J.; Kilcrease, D.P.; Barefield, J.E.

2014-01-01

We report on efforts to model the Fe emission spectrum generated from laser-induced breakdown spectroscopy (LIBS) measurements on samples of pure iron oxide (Fe 2 O 3 ). Our modeling efforts consist of several components. We begin with ab-initio atomic structure calculations performed by solving the Hartree–Fock equations for the neutral and singly ionized stages of Fe. Our energy levels are then adjusted to their experimentally known values. The atomic transition probabilities and atomic collision quantities are also computed in an ab-initio manner. We perform LTE or non-LTE calculations that generate level populations and, subsequently, an emission spectrum for the iron plasma for a range of electron temperatures and electron densities. Such calculations are then compared to the experimental spectrum. We regard our work as a preliminary modeling effort that ultimately strives towards the modeling of emission spectra from even more complex samples where less atomic data are available. - Highlights: • LIBS plasma of iron oxide • Ab-initio theoretical Modeling • Discussion of LTE versus non-LTE criteria and assessment • Boltzmann plots for Fe—determination of when LTE is a valid assumption • Emission spectra for Fe—comparison of theoretical modeling and measurement: good agreement obtained

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

Science.gov (United States)

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

2016-01-01

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

Blind deconvolution of time-of-flight mass spectra from atom probe tomography

International Nuclear Information System (INIS)

Johnson, L.J.S.; Thuvander, M.; Stiller, K.; Odén, M.; Hultman, L.

2013-01-01

A major source of uncertainty in compositional measurements in atom probe tomography stems from the uncertainties of assigning peaks or parts of peaks in the mass spectrum to their correct identities. In particular, peak overlap is a limiting factor, whereas an ideal mass spectrum would have peaks at their correct positions with zero broadening. Here, we report a method to deconvolute the experimental mass spectrum into such an ideal spectrum and a system function describing the peak broadening introduced by the field evaporation and detection of each ion. By making the assumption of a linear and time-invariant behavior, a system of equations is derived that describes the peak shape and peak intensities. The model is fitted to the observed spectrum by minimizing the squared residuals, regularized by the maximum entropy method. For synthetic data perfectly obeying the assumptions, the method recovered peak intensities to within ±0.33at%. The application of this model to experimental APT data is exemplified with Fe–Cr data. Knowledge of the peak shape opens up several new possibilities, not just for better overall compositional determination, but, e.g., for the estimation of errors of ranging due to peak overlap or peak separation constrained by isotope abundances. - Highlights: • A method for the deconvolution of atom probe mass spectra is proposed. • Applied to synthetic randomly generated spectra the accuracy was ±0.33 at. • Application of the method to an experimental Fe–Cr spectrum is demonstrated

Study of X-Ray and $\\gamma$-Ray Spectra from Antiprotonic Atoms at the Slowly Extracted Antiproton Beam of LEAR

CERN Multimedia

2002-01-01

This experiment will study the X-ray spectra of antiprotonic atoms and the $\\gamma$ spectra of residual nuclei after the antiproton absorption. We intend to begin with measurements on selected isotopically pure targets. Strong interaction effects, the antiproton absorption and the atomic cascade are analysed through the measurement of energies, lineshapes, relative and absolute intensities of all observable lines. The experiments are continued to determine st in resolved fine structure levels and in different isotopes of the same element. Coincidence techniques may be applied. All components of the experimental set-up are already existing from previous experiments and we could begin the measurements with any slowly extracted beam of low energy at LEAR.

Spontaneous emission spectra and simulating multiple spontaneous generation coherence in a five-level atomic medium

International Nuclear Information System (INIS)

Li Jiahua; Liu Jibing; Qi Chunchao; Chen Aixi

2006-01-01

We investigate the features of the spontaneous emission spectra in a coherently driven cold five-level atomic system by means of a radio frequency (rf) or microwave field driving a hyperfine transition within the ground state. It is shown that a few interesting phenomena such as spectral-line narrowing, spectral-line enhancement, spectral-line suppression, and spontaneous emission quenching can be realized by modulating the frequency and intensity of the rf-driving field in our system. In the dressed-state picture of the coupling and rf-driving fields, we find that this coherently driven atomic system has three close-lying levels so that multiple spontaneously generated coherence (SGC) arises. Our considered atomic model can be found in real atoms, such as rubidium or sodium, so a corresponding experiment can be done to observe the expected phenomena related to SGC reported by Fountoulakis et al. [Phys. Rev. A 73, 033811 (2006)], since no rigorous conditions are required

Reemission spectra and inelastic processes at interaction of attosecond and shorter duration electromagnetic pulses with atoms

International Nuclear Information System (INIS)

Makarov, D.N.; Matveev, V.I.

2017-01-01

Inelastic processes and the reemission of attosecond and shorter electromagnetic pulses by atoms have been considered within the analytical solution of the Schrödinger equation in the sudden perturbation approximation. A method of calculations with the exact inclusion of spatial inhomogeneity of the field of an ultrashort pulse and the momenta of photons in the reemission processes has been developed. The probabilities of inelastic processes and spectra of reemission of ultrashort electromagnetic pulses by one- and many-electron atoms have been calculated. The results have been presented in the form of analytical formulas.

Analysis of x-ray spectra emitted from highly ionized atoms in the vacuum spark and laser-produced high power plasma sources

International Nuclear Information System (INIS)

Mandelbaum, P.

1987-05-01

The interest in atomic spectroscopy has greatly been reinforced in the last ten years. This gain of interest is directly related to the developments in different fields of research where hot plasmas are created. These fields include in particular controlled thermonuclear fusion research by means of inertial or magnetic confinement approaches and also the most recent efforts to achieve lasers in the XUV region. The present work is based on the specific contribution of the atomic spectroscopy group at the Hebrew University. The recent development of both theoretical and experimental tools allowed us to progress in the understanding of the highly ionized states of heavy elements. In this work the low-inductance vacuum-spark developed at the Hebrew University was used as the hot plasma source. The spectra were recorded in the 7-300 A range by means of a high-resolution extreme-grazing-incidence spectrometer developed at the Racah Institute by Profs. J.L. Schwob and B.S. Fraenkel. To the extend the spectroscopic studies to higher-Z atoms, the laser-produced plasma facility at Soreq Nuclear Center was used. In this work the spectra of the sixth row elements were recorded in the x-rays by means of a crystal spectrometer. All these experimental systems are briefly described in chapter one. Chapter two deals with the theoretical methods used in the present work for the atomic calculations. Chapter three deals with the spectra of elements of the fifth row emitted from the vacuum-spark in the 30-150 A range. These spectra as experimental data were used in order to test ab-initio computations along the NiI sequence 3d-nl transitions. The results of this work are presented in chapter four. Chapter five is devoted to the measurement and analysis of spectra emitted from the vacuum-spark by rare-earth elements. (author)

Accurate atom-solid kinetic energy shifts from the simultaneous measurement of the KLL Auger spectra for Na, Mg, Al and Si

International Nuclear Information System (INIS)

Aksela, S; Turunen, P; Kantia, T; Aksela, H

2011-01-01

KLL Auger-energy shifts between free atoms and their solid surfaces were determined from spectra measured simultaneously in identical experimental conditions. Essentially, the shift values obtained for Na, Mg, Al and Si were more accurate than those achieved by combining the results from separate vapour and solid measurements. Using atomic Auger energies and determined shifts, reliable absolute solid state Auger energies with respect to the vacuum level were also obtained. Experimental shift values were also compared with calculations obtained with the excited atom model. 2s and 2p binding energy shifts were estimated from recent high resolution and due to open shell strongly split vapour phase spectra and corresponding published solid state results. Also, the question of the extent to which the 2s and 2p shifts deviate has been discussed here. (paper)

THE INFRARED SPECTRA OF POLYCYCLIC AROMATIC HYDROCARBONS WITH SOME OR ALL HYDROGEN ATOMS REMOVED

International Nuclear Information System (INIS)

Bauschlicher, Charles W. Jr.; Ricca, Alessandra

2013-01-01

The loss of one hydrogen from C 96 H 24 does not significantly affect the infrared spectra of the neutral, cation, or anion. Excluding a very weak C-C stretching band at 5.1 μm, the loss of two adjacent duo hydrogens does not significantly affect the spectra compared with the parent. Removing all of the hydrogen atoms significantly increases the intensity of the new C-C stretching band, and, for the cation, shifts it to a longer (5.2 μm) wavelength. Observations show a feature near 5.25 μm, which has been attributed to overtone and combination bands from polycyclic aromatic hydrocarbons (PAHs). This current work suggests that dehydrogenated PAHs might also contribute to this band, but its weakness implies that fully dehydrogenated cationic or dicationic species are very rare

Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation

Science.gov (United States)

Ikabata, Yasuhiro; Aiba, Risa; Iwanade, Toru; Nishizawa, Hiroaki; Wang, Feng; Nakai, Hiromi

2018-05-01

We report theoretical calculations of positron-electron annihilation spectra of noble gas atoms and small molecules using the nuclear orbital plus molecular orbital method. Instead of a nuclear wavefunction, the positronic wavefunction is obtained as the solution of the coupled Hartree-Fock or Kohn-Sham equation for a positron and the electrons. The molecular field is included in the positronic Fock operator, which allows an appropriate treatment of the positron-molecule repulsion. The present treatment succeeds in reproducing the Doppler shift, i.e., full width at half maximum (FWHM) of experimentally measured annihilation (γ-ray) spectra for molecules with a mean absolute error less than 10%. The numerical results indicate that the interpretation of the FWHM in terms of a specific molecular orbital is not appropriate.

THE INFRARED SPECTRA OF POLYCYCLIC AROMATIC HYDROCARBONS WITH SOME OR ALL HYDROGEN ATOMS REMOVED

Energy Technology Data Exchange (ETDEWEB)

Bauschlicher, Charles W. Jr. [Entry Systems and Technology Division, Mail Stop 230-3, NASA Ames Research Center, Moffett Field, CA 94035 (United States); Ricca, Alessandra, E-mail: Charles.W.Bauschlicher@nasa.gov, E-mail: Alessandra.Ricca-1@nasa.gov [Carl Sagan Center, SETI Institute, 189 Bernardo Avenue, Mountain View, CA 94043 (United States)

2013-10-20

The loss of one hydrogen from C{sub 96}H{sub 24} does not significantly affect the infrared spectra of the neutral, cation, or anion. Excluding a very weak C-C stretching band at 5.1 μm, the loss of two adjacent duo hydrogens does not significantly affect the spectra compared with the parent. Removing all of the hydrogen atoms significantly increases the intensity of the new C-C stretching band, and, for the cation, shifts it to a longer (5.2 μm) wavelength. Observations show a feature near 5.25 μm, which has been attributed to overtone and combination bands from polycyclic aromatic hydrocarbons (PAHs). This current work suggests that dehydrogenated PAHs might also contribute to this band, but its weakness implies that fully dehydrogenated cationic or dicationic species are very rare.

Competition between Final-State and Pairing-Gap Effects in the Radio-Frequency Spectra of Ultracold Fermi Atoms

International Nuclear Information System (INIS)

Perali, A.; Pieri, P.; Strinati, G. C.

2008-01-01

The radio-frequency spectra of ultracold Fermi atoms are calculated by including final-state interactions affecting the excited level of the transition and compared with the experimental data. A competition is revealed between pairing-gap effects which tend to push the oscillator strength toward high frequencies away from threshold and final-state effects which tend instead to pull the oscillator strength toward threshold. As a result of this competition, the position of the peak of the spectra cannot be simply related to the value of the pairing gap, whose extraction thus requires support from theoretical calculations

Research Investigation Directed Toward Extending the Useful Range of the Electromagnetic Spectrum. [atomic spectra and electronic structure of alkali metals

Science.gov (United States)

Hartmann, S. R.; Happer, W.

1974-01-01

The report discusses completed and proposed research in atomic and molecular physics conducted at the Columbia Radiation Laboratory from July 1972 to June 1973. Central topics described include the atomic spectra and electronic structure of alkali metals and helium, molecular microwave spectroscopy, the resonance physics of photon echoes in some solid state systems (including Raman echoes, superradiance, and two photon absorption), and liquid helium superfluidity.

Bremsstrahlung in atom-atom collisions

International Nuclear Information System (INIS)

Amus'ya, M.Y.; Kuchiev, M.Y.; Solov'ev, A.V.

1985-01-01

It is shown that in the collision of a fast atom with a target atom when the frequencies are on the order of the potentials or higher, there arises bremsstrahlung comparable in intensity with the bremsstrahlung emitted by an electron with the same velocity in the field of the target atom. The mechanism by which bremsstrahlung is produced in atom-atom collisions is elucidated. Results of specific calculations of the bremsstrahlung spectra are given for α particles and helium atoms colliding with xenon

FOREWORD: 4th International Colloquium on Atomic Spectra and Oscillator Strengths for Astrophysical and Laboratory Plasmas

Science.gov (United States)

Leckrone, David S.; Sugar, Jack

1993-01-01

In 1983 the Atomic Spectroscopy Group at the University of Lund organized a conference at Lund the purpose of which was to establish a dialogue between scientists whose research made use of basic atomic data, and scientists whose research produced such data. The data in question include complete descriptions of atomic and ionic spectra, accurate transition wavelengths and relative intensities, energy levels, lifetimes, oscillator strengths, line shapes, and nuclear effects (hyperfine structure and isotope shifts). The "consumers" in urgent need of new or improved atomic data included astrophysicsts, laboratory plasma physicists, and spectrochemists. The synergism between these specialists and the theoretical and experimental atomic physicists resulted in a highly successful meeting, attended by approximately 70 people. The rapid advances foreseen at that time in all of these areas of observational, experimental and theoretical science stimulated planning for a second conference on this subject in 1986 at the University of Toledo, and subsequently a third meeting was held at the Royal Netherlands Academy of Arts and Sciences in Amsterdam in 1989. Again attendance at the latter two meetings totaled approximately 70 researchers. The participants in Amsterdam agreed to re-convene at the National Institute of Standards and Technology (NIST) in Gaithersburg, Maryland, in 1992, maintaining the frequency of these conferences at one every three years. The present Topical Issue of Physica Scripta consists of 31 invited reviews given at the Gaithersburg meeting. Extended abstracts of 63 poster papers from the meeting are being published in NIST Special Publication SP850. Approximately 170 scientists attended the Gaithersburg conference, representing a substantial growth in the size of meetings in this series. One session of the conference was devoted to an informal workshop, at which any participant could give a brief oral statement about his or her most immediate data need

Ultra-narrow EIA spectra of 85Rb atom in a degenerate Zeeman multiplet system

Science.gov (United States)

Rehman, Hafeez Ur; Qureshi, Muhammad Mohsin; Noh, Heung-Ryoul; Kim, Jin-Tae

2015-05-01

Ultra-narrow EIA spectral features of thermal 85Rb atom with respect to coupling Rabi frequencies in a degenerate Zeeman multiplet system have been unraveled in the cases of same (σ+ -σ+ , π ∥ π) and orthogonal (σ+ -σ- , π ⊥ π)polarization configurations. The EIA signals with subnatural linewidth of ~ 100 kHz even in the cases of same circular and linear polarizations of coupling and probe laser have been obtained for the first time theoretically and experimentally. In weak coupling power limit of orthogonal polarization configurations, time-dependent transfer of coherence plays major role in the splitting of the EIA spectra while in strong coupling power, Mollow triplet-like mechanism due to strong power bring into broad split feature. The experimental ultra-narrow EIA features using one laser combined with an AOM match well with simulated spectra obtained by using generalized time-dependent optical Bloch equations.

An automatic controlled apparatus of target chamber for atomic spectra and level lifetime measurements

International Nuclear Information System (INIS)

Zhao Mengchun; Yang Zhihu

1998-01-01

An automatically controlled apparatus of target chamber was made to measure spectra of the excited atoms and lifetime of the excited levels. The hardware is composed of nine parts including a computer and a step-motor, while the software consists of three branch programs. The maximum movable distance of target position is 65 cm with a step-length of 8.3 μm and a precision of +- 18 μm per 2 mm. On account of simple structure and double protection, the apparatus exhibits flexibility and reliability in years service

Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations

DEFF Research Database (Denmark)

Martinez, Jose Ignacio; García Lastra, Juan Maria; Lopez, M. J.

2010-01-01

The optical spectra of sandwich clusters formed by transition metal atoms (titanium, vanadium, and chromium) intercalated between parallel benzene molecules have been studied by time-dependent density functional theory (TDDFT) and many-body perturbation theory. Sandwiches with different number...

Light absorption during alkali atom-noble gas atom interactions at thermal energies: a quantum dynamics treatment.

Science.gov (United States)

Pacheco, Alexander B; Reyes, Andrés; Micha, David A

2006-10-21

The absorption of light during atomic collisions is treated by coupling electronic excitations, treated quantum mechanically, to the motion of the nuclei described within a short de Broglie wavelength approximation, using a density matrix approach. The time-dependent electric dipole of the system provides the intensity of light absorption in a treatment valid for transient phenomena, and the Fourier transform of time-dependent intensities gives absorption spectra that are very sensitive to details of the interaction potentials of excited diatomic states. We consider several sets of atomic expansion functions and atomic pseudopotentials, and introduce new parametrizations to provide light absorption spectra in good agreement with experimentally measured and ab initio calculated spectra. To this end, we describe the electronic excitation of the valence electron of excited alkali atoms in collisions with noble gas atoms with a procedure that combines l-dependent atomic pseudopotentials, including two- and three-body polarization terms, and a treatment of the dynamics based on the eikonal approximation of atomic motions and time-dependent molecular orbitals. We present results for the collision induced absorption spectra in the Li-He system at 720 K, which display both atomic and molecular transition intensities.

Application of some Hartree-Fock model calculations to the analysis of atomic and free-ion optical spectra

International Nuclear Information System (INIS)

Hayhurst, T.L.

1980-01-01

Techniques for applying ab-initio calculations to the analysis of atomic spectra are investigated, along with the relationship between the semi-empirical and ab-initio forms of Slater-Condon theory. Slater-Condon theory is reviewed with a focus on the essential features that lead to the effective Hamiltonians associated with the semi-empirical form of the theory. Ab-initio spectroscopic parameters are calculated from wavefunctions obtained via self-consistent field methods, while multiconfiguration Hamiltonian matrices are constructed and diagonalized with computer codes written by Robert Cowan of Los Alamos Scientific Laboratory. Group theoretical analysis demonstrates that wavefunctions more general than Slater determinants (i.e. wavefunctions with radical correlations between electrons) lead to essentially the same parameterization of effective Hamiltonians. In the spirit of this analysis, a strategy is developed for adjusting ab-initio values of the spectroscopic parameters, reproducing parameters obtained by fitting the corresponding effective Hamiltonian. Secondary parameters are used to screen the calculated (primary) spectroscopic parameters, their values determined by least squares. Extrapolations of the secondary parameters determined from analyzed spectra are attempted to correct calculations of atoms and ions without experimental levels. The adjustment strategy and extrapolations are tested on the KI sequence from K 0+ through Fe 7+ , fitting to experimental levels for V 4+ , and Cr 5+ ; unobserved levels and spectra are predicted for several members of the sequence. A related problem is also discussed: Energy levels of the Uranium hexahalide complexes, (UX 6 ) 2- for X = F, Cl, Br, and I, are fit to an effective Hamiltonian (the f 2 configuration in O/sub h/ symmetry) with corrections proposed by Brian Judd

Application of some Hartree-Fock model calculations to the analysis of atomic and free-ion optical spectra

International Nuclear Information System (INIS)

Hayhurst, T.L.

1980-05-01

Techniques for applying ab-initio calculations to the analysis of atomic spectra are investigated, along with the relationship between the semi-empirical and ab-initio forms of Slater-Condon theory. Slater-Condon theory is reviewed with a focus on the essential features that lead to the effective Hamiltonians associated with the semi-empirical form of the theory. Ab-initio spectroscopic parameters are calculated from wavefunctions obtained via self-consistent field methods, while multi-configuration Hamiltonian matrices are constructed and diagonalized with computer codes written by Robert Cowan of Los Alamos Scientific Laboratory. Group theoretical analysis demonstrates that wavefunctions more general than Slater determinants (i.e., wavefunctions with radial correlations between electrons) lead to essentially the same parameterization of effective Hamiltonians. In the spirit of this analysis, a strategy is developed for adjusting ab-initio values of the spectroscopic parameters, reproducing parameters obtained by fitting the corresponding effective Hamiltonian. Secondary parameters are used to screen the calculated (primary) spectroscopic parameters, their values determined by least squares. Extrapolations of the secondary parameters determined from analyzed spectra are attempted to correct calculations of atoms and ions without experimental levels. The adjustment strategy and extrapolations are tested on the K I sequence from K 0+ through Fe 7+ , fitting to experimental levels for V 4+ , and Cr 5+ ; unobserved levels and spectra are predicted for several members of the sequence. A related problem is also discussed: energy levels of the uranium hexahalide complexes, (UX 6 ) 2- for X = F, Cl, Br, and I, are fit to an effective Hamiltonian (the f 2 configuration in O/sub h/ symmetry) with corrections proposed by Brian Judd

Quasi-atoms

International Nuclear Information System (INIS)

Armbruster, P.

1976-01-01

The concept of a quasi-atom is discussed, and several experiments are described in which molecular or quasi-atomic transitions have been observed. X-ray spectra are shown for these experiments in which heavy ion projectiles were incident on various targets and the resultant combined system behaved as a quasi-atom. This rapidly developing field has already given new insight into atomic collision phenomena. (P.J.S.)

Atoms - molecules - nuclei. Vol. 1

International Nuclear Information System (INIS)

Otter, G.; Honecker, R.

1993-01-01

This first volume covers the following topics: Wave-particle dualism, classical atomic physics; the Schroedinger equation, angular momentum in quantum physics, one-electron atoms and many-electron atoms with atomic structure, atomic spectra, exotic atoms, influence of electric and magnetic fields

An experiment on multibubble sonoluminescence spectra in sodium chloride solution

Institute of Scientific and Technical Information of China (English)

CHEN Zhan; XU JunFeng; HUANG Wei; CHEN WeiZhong; MIAO GuoQing

2008-01-01

We investigated experimentally the spectra of MBSL in sodium chloride water solution with krypton as dissolved gas. We observed and compared the spectra of hydroxyl ion at 310 nm and that of sodium atom at 589 nm. It has been found that under the same experimental condition, the intensity of sodium atom spectra is obviously higher than that of the hydroxyl ion spectra, and is more sensitive to the experimental condition. The krypton content, the concentration of sodium chloride solution, and the driving sound pressure obviously affect the spectra intensity in certain range.

Determination by vibrational spectra of the strength and the bond length of atoms U and O in uranyl complexes

International Nuclear Information System (INIS)

Rodriguez S, A.; Martinez Q, E.

1996-01-01

The vibrational spectra of different uranyl compounds were studied. The wave number was related to the harmonic oscillator model and to the mathematical expression of Badger as modified by Jones, to determine the strength and the bond length of atoms U and O in UO 2 2+ . A mathematical simplification develop by us is proposed and its results compared with values obtained by other methods. (Author)

Differential dpa calculations with SPECTRA-PKA

Science.gov (United States)

Gilbert, M. R.; Sublet, J.-Ch.

2018-06-01

The processing code SPECTRA-PKA produces energy spectra of primary atomic recoil events (or primary knock-on atoms, PKAs) for any material composition exposed to an irradiation spectrum. Such evaluations are vital inputs for simulations aimed at understanding the evolution of damage in irradiated material, which is generated in cascade displacement events initiated by PKAs. These PKA spectra present the full complexity of the input (to SPECTRA-PKA) nuclear data-library evaluations of recoil events. However, the commonly used displacements per atom (dpa) measure, which is an integral measure over all possible recoil events of the displacement damage dose, is still widely used and has many useful applications - as both a comparative and correlative quantity. This paper describes the methodology employed that allows the SPECTRA-PKA code to evaluate dpa rates using the energy-dependent recoil (PKA) cross section data used for the PKA distributions. This avoids the need for integral displacement kerma cross sections and also provides new insight into the relative importance of different reaction channels (and associated different daughter residual and emitted particles) to the total integrated dpa damage dose. Results are presented for Fe, Ni, W, and SS316. Fusion dpa rates are compared to those in fission, highlighting the increased contribution to damage creation in the former from high-energy threshold reactions.

Atomic substitution in selected high-temperature superconductors: Elucidating the nature of Raman spectra excitations

Science.gov (United States)

Hewitt, Kevin Cecil

2000-10-01

In this thesis, the effects of atomic substitution on the vibrational and electronic excitations found in the Raman spectra of selected high-temperature superconductors (HTS) are studied. In particular, atomic and isotopic substitution methods have been used to determine the character of features observed in the Raman spectra of Bi2Sr2Ca n-1CunO2 n+4+delta (n = 1 - Bi2201, n = 2 - Bi2212) and YBa2Cu3O7-delta (Y123). In Bi2201, Pb substitution for Bi (and Sr) has led to the reduction and eventual removal of the structural modulation, characteristic of all members of the Bi-family of HTS. The high quality single crystals and our sensitive triple spectrometer enabled identification of a pair of low frequency modes. The modes are determined to arise from shear and compressional rigid-layer vibrations. The normal state of underdoped cuprates is characterized by a pseudogap of unknown origin. In crystals of underdoped Bi2212 a spectral peak found at 590 cm-1, previously attributed to the pairing of quasiparticles (above Tc) and hence to the formation of a normal state pseudogap, has been found to soften by 3.8% with oxygen isotope exchange. In addition, the feature is absent in fully oxygenated and yttrium underdoped crystals. In this study, the first of its kind on underdoped and isotope substituted Bi2212, the feature has been assigned to stretching vibrations of oxygen in the a-b plane. Bi2212 crystals with varying hole concentrations (0.07 Raman scattering experiments that sample the diagonal (B 2g) and principal axes (B1 g) of the BZ have led us to conclude that the superconducting gap possesses dx2-y2 symmetry, in the underdoped and overdoped regimes. It is found that the magnitude of the superconducting gap (Delta(k)) is sensitive to changes in p. Studies of the pair-breaking peak found in the B1g spectra allow us to conclude that the magnitude of the maximum gap (Deltamax) decreases monotonically with increasing hole doping, for p > 0.13. The pair

Determining the band gap and mean kinetic energy of atoms from reflection electron energy loss spectra

International Nuclear Information System (INIS)

Vos, M.; Marmitt, G. G.; Finkelstein, Y.; Moreh, R.

2015-01-01

Reflection electron energy loss spectra from some insulating materials (CaCO 3 , Li 2 CO 3 , and SiO 2 ) taken at relatively high incoming electron energies (5–40 keV) are analyzed. Here, one is bulk sensitive and a well-defined onset of inelastic excitations is observed from which one can infer the value of the band gap. An estimate of the band gap was obtained by fitting the spectra with a procedure that includes the recoil shift and recoil broadening affecting these measurements. The width of the elastic peak is directly connected to the mean kinetic energy of the atom in the material (Doppler broadening). The experimentally obtained mean kinetic energies of the O, C, Li, Ca, and Si atoms are compared with the calculated ones, and good agreement is found, especially if the effect of multiple scattering is taken into account. It is demonstrated experimentally that the onset of the inelastic excitation is also affected by Doppler broadening. Aided by this understanding, we can obtain a good fit of the elastic peak and the onset of inelastic excitations. For SiO 2 , good agreement is obtained with the well-established value of the band gap (8.9 eV) only if it is assumed that the intensity near the edge scales as (E − E gap ) 1.5 . For CaCO 3 , the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li 2 CO 3 (7.5 eV) is the first experimental estimate

Atom spectroscopy

International Nuclear Information System (INIS)

Kodling, K.

1981-01-01

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

A correlation between isomer shifts of 237Np Moessbauer spectra and coordination numbers of Np atoms in neptunyl(V) compounds

International Nuclear Information System (INIS)

Saeki, M.; Nakada, M.; Nakamoto, T.; Yamashita, T.; Masaki, N.M.; Krot, N.N.

1999-01-01

Five neptunyl(V) compounds were synthesized and studied by 237 Np Moessbauer spectroscopy. The isomer shifts (δ) of the Moessbauer spectra ranged from -18.6 to -19.1 mm/s for the compounds with Np atoms surrounded by 7 oxygen atoms (coordination number (CN) 7). On the other hand, the larger value of δ was obtained for the compound with CN 8. From the comparison of the present results with those reported on neptunyl(V) and (VI) compounds, it is concluded that there is a correlation between the δ and the CN for neptunyl(V) compounds, and the distribution of δ is narrower for neptunyl(V) compounds than that of neptunyl(VI) compounds. (author)

Determining the band gap and mean kinetic energy of atoms from reflection electron energy loss spectra

Energy Technology Data Exchange (ETDEWEB)

Vos, M. [Atomic and Molecular Physics Laboratories, Research School of Physics and Engineering, Australian National University, Canberra ACT (Australia); Marmitt, G. G. [Atomic and Molecular Physics Laboratories, Research School of Physics and Engineering, Australian National University, Canberra ACT (Australia); Instituto de Fisica da Universidade Federal do Rio Grande do Sul, Avenida Bento Goncalves 9500, 91501-970 Porto Alegre, RS (Brazil); Finkelstein, Y. [Nuclear Research Center — Negev, Beer-Sheva 84190 (Israel); Moreh, R. [Physics Department, Ben-Gurion University of the Negev, Beer-Sheva 84105 (Israel)

2015-09-14

Reflection electron energy loss spectra from some insulating materials (CaCO{sub 3}, Li{sub 2}CO{sub 3}, and SiO{sub 2}) taken at relatively high incoming electron energies (5–40 keV) are analyzed. Here, one is bulk sensitive and a well-defined onset of inelastic excitations is observed from which one can infer the value of the band gap. An estimate of the band gap was obtained by fitting the spectra with a procedure that includes the recoil shift and recoil broadening affecting these measurements. The width of the elastic peak is directly connected to the mean kinetic energy of the atom in the material (Doppler broadening). The experimentally obtained mean kinetic energies of the O, C, Li, Ca, and Si atoms are compared with the calculated ones, and good agreement is found, especially if the effect of multiple scattering is taken into account. It is demonstrated experimentally that the onset of the inelastic excitation is also affected by Doppler broadening. Aided by this understanding, we can obtain a good fit of the elastic peak and the onset of inelastic excitations. For SiO{sub 2}, good agreement is obtained with the well-established value of the band gap (8.9 eV) only if it is assumed that the intensity near the edge scales as (E − E{sub gap}){sup 1.5}. For CaCO{sub 3}, the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li{sub 2}CO{sub 3} (7.5 eV) is the first experimental estimate.

Emission spectra of alkali-metal (K,Na,Li)-He exciplexes in cold helium gas

International Nuclear Information System (INIS)

Enomoto, K.; Hirano, K.; Kumakura, M.; Takahashi, Y.; Yabuzaki, T.

2004-01-01

We have observed emission spectra of excimers and exciplexes composed of a light alkali-metal atom in the first excited state and 4 He atoms [K*He n (n=1-6), Na * He n (n=1-4), and Li * He n (n=1,2)] in cryogenic He gas (the temperature 2 K -1 . Differently from exciplexes with heavier alkali-metal atoms, the spectra for the different number of He atoms were well separated, so that their assignment could be made experimentally. Comparing with the spectra of K * He n , we found that the infrared emission spectrum of the K atom excited in liquid He was from K*He 6 . To confirm the assignment, we have also carried out ab initio calculation of adiabatic potential curves and peak positions of the emission spectra of the exciplexes

Configuration interaction in charge exchange spectra of tin and xenon

Science.gov (United States)

D'Arcy, R.; Morris, O.; Ohashi, H.; Suda, S.; Tanuma, H.; Fujioka, S.; Nishimura, H.; Nishihara, K.; Suzuki, C.; Kato, T.; Koike, F.; O'Sullivan, G.

2011-06-01

Charge-state-specific extreme ultraviolet spectra from both tin ions and xenon ions have been recorded at Tokyo Metropolitan University. The electron cyclotron resonance source spectra were produced from charge exchange collisions between the ions and rare gas target atoms. To identify unknown spectral lines of tin and xenon, atomic structure calculations were performed for Sn14+-Sn17+ and Xe16+-Xe20+ using the Hartree-Fock configuration interaction code of Cowan (1981 The Theory of Atomic Structure and Spectra (Berkeley, CA: University of California Press)). The energies of the capture states involved in the single-electron process that occurs in these slow collisions were estimated using the classical over-barrier model.

Coupled electron and atomic kinetics through the solution of the Boltzmann equation for generating time-dependent X-ray spectra

International Nuclear Information System (INIS)

Sherrill, M.E.; Abdallah, J. Jr.; Csanak, G.; Kilcrease, D.P.; Dodd, E.S.; Fukuda, Y.; Akahane, Y.; Aoyama, M.; Inoue, N.; Ueda, H.; Yamakawa, K.; Faenov, A.Ya.; Magunov, A.I.; Pikuz, T.A.; Skobelev, I.Yu.

2006-01-01

In this work, we present a model that solves self-consistently the electron and atomic kinetics to characterize highly non-equilibrium plasmas, in particular for those systems where both the electron distribution function is far from Maxwellian and the evolution of the ion level populations are dominated by time-dependent atomic kinetics. In this model, level populations are obtained from a detailed collisional-radiative model where collision rates are computed from a time varying electron distribution function obtained from the solution of the zero-dimensional Boltzmann equation. The Boltzmann collision term includes the effects of electron-electron collisions, electron collisional ionization, excitation and de-excitation. An application for He α spectra from a short pulse laser irradiated argon cluster target will be shown to illustrate the results of our model

Coupled electron and atomic kinetics through the solution of the Boltzmann equation for generating time-dependent X-ray spectra

Energy Technology Data Exchange (ETDEWEB)

Sherrill, M.E. [Los Alamos National Laboratory, T-4, Los Alamos, NM 87545 (United States)]. E-mail: manolo@t4.lanl.gov; Abdallah, J. Jr. [Los Alamos National Laboratory, T-4, Los Alamos, NM 87545 (United States); Csanak, G. [Los Alamos National Laboratory, T-4, Los Alamos, NM 87545 (United States); Kilcrease, D.P. [Los Alamos National Laboratory, T-4, Los Alamos, NM 87545 (United States); Dodd, E.S. [Los Alamos National Laboratory, X-1, Los Alamos, NM 87545 (United States); Fukuda, Y. [Advanced Photon Research Center, JAERI, Kyoto 619-0215 (Japan); Akahane, Y. [Advanced Photon Research Center, JAERI, Kyoto 619-0215 (Japan); Aoyama, M. [Advanced Photon Research Center, JAERI, Kyoto 619-0215 (Japan); Inoue, N. [Advanced Photon Research Center, JAERI, Kyoto 619-0215 (Japan); Ueda, H. [Advanced Photon Research Center, JAERI, Kyoto 619-0215 (Japan); Yamakawa, K. [Advanced Photon Research Center, JAERI, Kyoto 619-0215 (Japan); Faenov, A.Ya. [Multicharged Ions Spectra Data Center of VNIIFTRI, Mendeleevo, Moscow Region 141570 (Russian Federation); Magunov, A.I. [Multicharged Ions Spectra Data Center of VNIIFTRI, Mendeleevo, Moscow Region 141570 (Russian Federation); Pikuz, T.A. [Multicharged Ions Spectra Data Center of VNIIFTRI, Mendeleevo, Moscow Region 141570 (Russian Federation); Skobelev, I.Yu. [Multicharged Ions Spectra Data Center of VNIIFTRI, Mendeleevo, Moscow Region 141570 (Russian Federation)

2006-05-15

In this work, we present a model that solves self-consistently the electron and atomic kinetics to characterize highly non-equilibrium plasmas, in particular for those systems where both the electron distribution function is far from Maxwellian and the evolution of the ion level populations are dominated by time-dependent atomic kinetics. In this model, level populations are obtained from a detailed collisional-radiative model where collision rates are computed from a time varying electron distribution function obtained from the solution of the zero-dimensional Boltzmann equation. The Boltzmann collision term includes the effects of electron-electron collisions, electron collisional ionization, excitation and de-excitation. An application for He{sub {alpha}} spectra from a short pulse laser irradiated argon cluster target will be shown to illustrate the results of our model.

Raman spectra of filled carbon nanotubes

International Nuclear Information System (INIS)

Bose, S.M.; Behera, S.N.; Sarangi, S.N.; Entel, P.

2004-01-01

The Raman spectra of a metallic carbon nanotube filled with atoms or molecules have been investigated theoretically. It is found that there will be a three way splitting of the main Raman lines due to the interaction of the nanotube phonon with the collective excitations (plasmons) of the conduction electrons of the nanotube as well as its coupling with the phonon of the filling material. The positions and relative strengths of these Raman peaks depend on the strength of the electron-phonon interaction, phonon frequency of the filling atom and the strength of interaction of the nanotube phonon and the phonon of the filling atoms. Careful experimental studies of the Raman spectra of filled nanotubes should show these three peaks. It is also shown that in a semiconducting nanotube the Raman line will split into two and should be observed experimentally

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

Energy Technology Data Exchange (ETDEWEB)

Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu [Department of Chemistry, University of Washington, Seattle, Washington 98195 (United States)

2016-06-21

One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entire ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.

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

International Nuclear Information System (INIS)

Daidoji, Hidehiro

1980-01-01

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

Auger Spectra and Different Ionic Charges Following 3s, 3p and 3d Sub-Shells Photoionization of Kr Atoms

Directory of Open Access Journals (Sweden)

Yehia A. Lotfy

2006-01-01

Full Text Available The decay of inner-shell vacancy in an atom through radiative and non-radiative transitions leads to final charged ions. The de-excitation decay of 3s, 3p and 3d vacancies in Kr atoms are calculated using Monte-Carlo simulation method. The vacancy cascade pathway resulted from the de-excitation decay of deep core hole in 3s subshell in Kr atoms is discussed. The generation of spectator vacancies during the vacancy cascade development gives rise to Auger satellite spectra. The last transitions of the de-excitation decay of 3s, 3p and 3d holes lead to specific charged ions. Dirac-Fock-Slater wave functions are adapted to calculate radiative and non-radiative transition probabilities. The intensity of Kr^{4+} ions are high for 3s hole state, whereas Kr^{3+} and Kr^{2+} ions have highest intensities for 3p and 3d hole states, respectively. The present results of ion charge state distributions agree well with the experimental data.

Research as a guide for curriculum development: An example from introductory spectroscopy. II. Addressing student difficulties with atomic emission spectra

Science.gov (United States)

Ivanjek, L.; Shaffer, P. S.; McDermott, L. C.; Planinic, M.; Veza, D.

2015-02-01

This is the second of two closely related articles (Paper I and Paper II) that together illustrate how research in physics education has helped guide the design of instruction that has proved effective in improving student understanding of atomic spectroscopy. Most of the more than 1000 students who participated in this four-year investigation were science majors enrolled in the introductory calculus-based physics course at the University of Washington (UW) in Seattle, WA, USA. The others included graduate and undergraduate teaching assistants at UW and physics majors in introductory and advanced physics courses at the University of Zagreb, Zagreb, Croatia. About half of the latter group were preservice high school physics teachers. Paper I describes how several conceptual and reasoning difficulties were identified among university students as they tried to relate a discrete line spectrum to the energy levels of atoms in a light source. This second article (Paper II) illustrates how findings from this research informed the development of a tutorial that led to improvement in student understanding of atomic emission spectra.

IDEN2-A program for visual identification of spectral lines and energy levels in optical spectra of atoms and simple molecules

Science.gov (United States)

Azarov, V. I.; Kramida, A.; Vokhmentsev, M. Ya.

2018-04-01

The article describes a Java program that can be used in a user-friendly way to visually identify spectral lines observed in complex spectra with theoretically predicted transitions between atomic or molecular energy levels. The program arranges various information about spectral lines and energy levels in such a way that line identification and determination of positions of experimentally observed energy levels become much easier tasks that can be solved fast and efficiently.

Absorption spectra of AA-stacked graphite

International Nuclear Information System (INIS)

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

2010-01-01

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

The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction

International Nuclear Information System (INIS)

Luppi, Eleonora; Head-Gordon, Martin

2013-01-01

We study the role of Rydberg bound-states and continuum levels in the field-induced electronic dynamics associated with the High-Harmonic Generation (HHG) spectroscopy of the hydrogen atom. Time-dependent configuration-interaction (TD-CI) is used with very large atomic orbital (AO) expansions (up to L= 4 with sextuple augmentation and off-center functions) to describe the bound Rydberg levels, and some continuum levels. To address the lack of ionization losses in TD-CI with finite AO basis sets, we employed a heuristic lifetime for energy levels above the ionization potential. The heuristic lifetime model is compared against the conventional atomic orbital treatment (infinite lifetimes), and a third approximation which is TD-CI using only the bound levels (continuum lifetimes go to zero). The results suggest that spectra calculated using conventional TD-CI do not converge with increasing AO basis set size, while the zero lifetime and heuristic lifetime models converge to qualitatively similar spectra, with implications for how best to apply bound state electronic structure methods to simulate HHG. The origin of HHG spectral features including the cutoff and extent of interference between peaks is uncovered by separating field-induced coupling between different types of levels (ground state, bound Rydberg levels, and continuum) in the simulated electronic dynamics. Thus the origin of deviations between the predictions of the semi-classical three step model and the full simulation can be associated with particular physical contributions, which helps to explain both the successes and the limitations of the three step model

Atom Skimmers and Atom Lasers Utilizing Them

Science.gov (United States)

Hulet, Randall; Tollett, Jeff; Franke, Kurt; Moss, Steve; Sackett, Charles; Gerton, Jordan; Ghaffari, Bita; McAlexander, W.; Strecker, K.; Homan, D.

2005-01-01

Atom skimmers are devices that act as low-pass velocity filters for atoms in thermal atomic beams. An atom skimmer operating in conjunction with a suitable thermal atomic-beam source (e.g., an oven in which cesium is heated) can serve as a source of slow atoms for a magneto-optical trap or other apparatus in an atomic-physics experiment. Phenomena that are studied in such apparatuses include Bose-Einstein condensation of atomic gases, spectra of trapped atoms, and collisions of slowly moving atoms. An atom skimmer includes a curved, low-thermal-conduction tube that leads from the outlet of a thermal atomic-beam source to the inlet of a magneto-optical trap or other device in which the selected low-velocity atoms are to be used. Permanent rare-earth magnets are placed around the tube in a yoke of high-magnetic-permeability material to establish a quadrupole or octupole magnetic field leading from the source to the trap. The atoms are attracted to the locus of minimum magnetic-field intensity in the middle of the tube, and the gradient of the magnetic field provides centripetal force that guides the atoms around the curve along the axis of the tube. The threshold velocity for guiding is dictated by the gradient of the magnetic field and the radius of curvature of the tube. Atoms moving at lesser velocities are successfully guided; faster atoms strike the tube wall and are lost from the beam.

FOREWORD: The 5th International Colloquium on Atomic Spectra and Oscillator Strengths for Astrophysical and Laboratory Plasmas

Science.gov (United States)

Tchang-Brillet, Wad Lydia; Wyart, Jean-François; Zeippen, Claude

1996-01-01

The 5th International Colloquium on Atomic Spectra and Oscillator Strengths for Astrophysical and Laboratory Plasmas was held in Meudon, France, from August 28 to 31 1995. It was the fifth in a series started by the Atomic Spectroscopic Group at the University of Lund, Sweden, in 1983. Then followed the meetings in Toledo, USA, Amsterdam, The Nether- lands and Gaithersburg, USA, with a three year period. The original title of the series ended with "... for Astrophysics and Fusion Research" and became more general with the 4th colloquium in Gaithersburg. The purpose of the present meeting was, in line with tradition, to bring together "producers" and "users" of atomic data so as to ensure optimal coordination. Atomic physicists who study the structure of atoms and their radiative and collisional properties were invited to explain the development of their work, emphasizing the possibilities of producing precise transition wavelengths and relative line intensities. Astrophysicists and laboratory plasma physicists were invited to review their present research interests and the context in which atomic data are needed. The number of participants was about 70 for the first three meetings, then exploded to 170 at Gaithersburg. About 140 participants, coming from 13 countries, attended the colloquium in Meudon. This large gathering was partly due to a number of participants from Eastern Europe larger than in the past, and it certainly showed a steady interest for interdisciplinary exchanges between different communities of scientists. This volume includes all the invited papers given at the conference and, in the appendix, practical information on access to some databases. All invited speakers presented their talks aiming at good communication between scientists from different backgrounds. A separate bound volume containing extended abstracts of the poster papers has been published by the Publications de l'Observatoire de Paris, (Meudon 1996), under the responsibility of

Understanding Atomic Structure: Is There a More Direct and Compelling Connection between Atomic Line Spectra and the Quantization of an Atom's Energy?

Science.gov (United States)

Rittenhouse, Robert C.

2015-01-01

The "atoms first" philosophy, adopted by a growing number of General Chemistry textbook authors, places greater emphasis on atomic structure as a key to a deeper understanding of the field of chemistry. A pivotal concept needed to understand the behavior of atoms is the restriction of an atom's energy to specific allowed values. However,…

Multivariate analysis of TOF-SIMS spectra of monolayers on scribed silicon.

Science.gov (United States)

Yang, Li; Lua, Yit-Yian; Jiang, Guilin; Tyler, Bonnie J; Linford, Matthew R

2005-07-15

Static time-of-flight secondary ion mass spectrometry (TOF-SIMS) was performed on monolayers on scribed silicon (Si(scr)) derived from 1-alkenes, 1-alkynes, 1-holoalkanes, aldehydes, and acid chlorides. To rapidly determine the variation in the data without introducing user bias, a multivariate analysis was performed. First, principal components analysis (PCA) was done on data obtained from silicon scribed with homologous series of aldehydes and acid chlorides. For this study, the positive ion spectra, the negative ion spectra, and the concatentated (linked) positive and negative ion spectra were preprocessed by normalization, mean centering, and autoscaling. The mean centered data consistently showed the best correlations between the scores on PC1 and the number of carbon atoms in the adsorbate. These correlations were not as strong for the normalized and autoscaled data. After reviewing these methods, it was concluded that mean centering is the best preprocessing method for TOF-SIMS spectra of monolayers on Si(scr). A PCA analysis of all of the positive ion spectra revealed a good correlation between the number of carbon atoms in all of the adsorbates and the scores on PC1. PCA of all of the negative ion spectra and the concatenated positive and negative ion spectra showed a correlation based on the number of carbon atoms in the adsorbate and the class of the adsorbate. These results imply that the positive ion spectra are most sensitive to monolayer thickness, while the negative ion spectra are sensitive to the nature of the substrate-monolayer interface and the monolayer thickness. Loadings show an inverse relationship between (inorganic) fragments that are expected from the substrate and (organic) fragments expected from the monolayer. Multivariate peak intensity ratios were derived. It is also suggested that PCA can be used to detect outlier surfaces. Partial least squares showed a strong correlation between the number of carbon atoms in the adsorbate and the

Atomic and molecular data for radiotherapy

International Nuclear Information System (INIS)

1989-05-01

An Advisory Group Meeting devoted solely to review the atomic and molecular data needed for radiotherapy was held in Vienna from 13 to 16 June 1988. The following items as related to the atoms and molecules of human tissues were reviewed: Cross sections differential in energy loss for electrons and other charged particles. Secondary electron spectra, or differential ionization cross sections. Total cross sections for ionization and excitation. Subexcitation electrons. Cross sections for charged-particle collisions in condensed matter. Stopping power for low-energy electrons and ions. Initial yields of atomic and molecular ions and their excited states and electron degradation spectra. Rapid conversion of these initial ions and their excited states through thermal collisions with other atoms and molecules. Track-structure quantities. Other relevant data. Refs, figs and tabs

The rates of elementary atomic processes and laser spectroscopy

International Nuclear Information System (INIS)

Rudzikas, Z.; Sereapinas, P.; Kaulakys, B.

1989-01-01

Laser spectroscopy and physics of the atom are closely interrelated. Spectra are the fundamental characteristics of atoms. Modern atomic spectroscopy deals with the structure and properties of any atom of the periodic table as well as of ions of any ionization degree. Therefore, one has to develop fairly universal and, at the same time, exact methods. In this paper briefly analyze the contemporary status of the theory of many-electron atoms and ions, the peculiarities of their structure and spectra, as well as of the processes of their interaction with radiation, interatomic interaction and of the plasma spectroscopy. The attention mainly is paid to the spectroscopy of multiply charged ions and to the processes with highly excited atoms

Effect of deuteration on the vibrational spectra of organic molecules

International Nuclear Information System (INIS)

Billes, Ferenc; Endredi, Henrietta; Varady, Balazs

2001-01-01

The stable isotope substitution of organic compounds deforms their vibrational spectra. The modifications of the spectra appear as band shifts and changes in intensities and shapes of the bands. The magnitude of the effect depends on the ratio of the masses of the new and old isotopes and on the atom active position. According to these mentioned reasons large effects can be observed only if hydrogen atoms are substituted. With the effect of the substitution we dealt already in a former lecture. In this lecture we concentrate on the effect of the change of hydrogen to deuterium. We investigate the changes both experimentally and theoretically. There are two possibilities: - the hydrogen atom is in an active position, its interaction with the environment is strong, either it can dissociate or move on the skeleton of the molecule (tautomerism, resonance) and it can build hydrogen bond, (e.g. it is connected to nitrogen and oxygen atoms); - the hydrogen atom is in an indifferent position in the molecule, its interaction with the environment is weak (e.g. it joins carbon atom). When building the hydrogen bond besides the hydrogen donors also acceptors exist, namely, oxygen and nitrogen atoms having non-bonded electron pairs. When comparing the experimental and theoretical (calculated) effects of this type of isotope changes one must take into account that the calculations refer to the isolated molecule while the experimental spectra characterize the compound. The hydrogen bond is a very strong intermolecular interaction and produces tremendous changes in the infrared spectrum of the molecule in comparison to the imagined theoretical spectrum of the molecule. Some bands disappear, appear, or shift and deform drastically. The H/D change diminishes these effects. Of course, these changes entail the shift of several bands. The Raman spectrum is less sensitive to the large dipole moment changes therefore the deuteration effect is there less dramatic. Deuteration of hydrogen

Antiprotonic-hydrogen atoms

International Nuclear Information System (INIS)

Batty, C.J.

1989-07-01

Experimental studies of antiprotonic-hydrogen atoms have recently made great progress following the commissioning of the low energy antiproton facility (LEAR) at CERN in 1983. At the same time our understanding of the atomic cascade has increased considerably through measurements of the X-ray spectra. The life history of the p-bar-p atom is considered in some detail, from the initial capture of the antiproton when stopping in hydrogen, through the atomic cascade with the emission of X-rays, to the final antiproton annihilation and production of mesons. The experiments carried out at LEAR are described and the results compared with atomic cascade calculations and predictions of strong interaction effects. (author)

INTRIGOSS: A new Library of High Resolution Synthetic Spectra

Science.gov (United States)

Franchini, Mariagrazia; Morossi, Carlo; Di Marcancantonio, Paolo; Chavez, Miguel; GES-Builders

2018-01-01

INTRIGOSS (INaf Trieste Grid Of Synthetic Spectra) is a new High Resolution (HiRes) synthetic spectral library designed for studying F, G, and K stars. The library is based on atmosphere models computed with specified individual element abundances via ATLAS12 code. Normalized SPectra (NSP) and surface Flux SPectra (FSP), in the 4800-5400 Å wavelength range, were computed by means of the SPECTRUM code. The synthetic spectra are computed with an atomic and bi-atomic molecular line list including "bona fide" Predicted Lines (PLs) built by tuning loggf to reproduce very high SNR Solar spectrum and the UVES-U580 spectra of five cool giants extracted from the Gaia-ESO survey (GES). The astrophysical gf-values were then assessed by using more than 2000 stars with homogenous and accurate atmosphere parameters and detailed chemical composition from GES. The validity and greater accuracy of INTRIGOSS NSPs and FSPs with respect to other available spectral libraries is discussed. INTRIGOSS will be available on the web and will be a valuable tool for both stellar atmospheric parameters and stellar population studies.

Vibration dynamics of single atomic nanocontacts

International Nuclear Information System (INIS)

Khater, A; Bourahla, B; Tigrine, R

2007-01-01

The motivation for this work is to introduce a model for an atomic nanocontact, whereby its mechanical properties can be analysed via the local spectra. The model system consists of two sets of triple parallel semi-infinite atomic chains joined by a single atom in between. We calculate the vibration spectra and the local densities of vibration states, in the harmonic approximation, for the irreducible set of sites that constitute the nanocontact domain. The nanocontact observables are numerically calculated for different cases of elastic hardening and softening, to investigate how the local dynamics can respond to changes in the microscopic environment on the domain. We have also calculated the phonon scattering and coherent conductance at the nanocontact, derived in a Landauer-Buettiker matrix approach. The analysis of the spectra, of the densities of vibration states, and of the phonon conductance, identifies characteristic features and demonstrates the central role of a core subset of sites in the nanocontact domain

Calculation of quantum-mechanical system energy spectra using path integrals

International Nuclear Information System (INIS)

Evseev, A.M.; Dmitriev, V.P.

1977-01-01

A solution of the Feynman quantum-mechanical integral connecting a wave function (psi (x, t)) at a moment t+tau (tau → 0) with the wave function at the moment t is provided by complex variable substitution and subsequent path integration. Time dependence of the wave function is calculated by the Monte Carlo method. The Fourier inverse transformation of the wave function by path integration calculated has been applied to determine the energy spectra. Energy spectra are presented of a hydrogen atom derived from wave function psi (x, t) at different x, as well as boson energy spectra of He, Li, and Be atoms obtained from psi (x, t) at X = O

Effect of atomic initial phase difference on spontaneous emission of an atom embedded in photonic crystal

International Nuclear Information System (INIS)

Bing, Zhang; Xiu-Dong, Sun; Xiang-Qian, Jiang

2010-01-01

We investigate the effect of initial phase difference between the two excited states of a V-type three-level atom on its steady state behaviour of spontaneous emission. A modified density of modes is introduced to calculate the spontaneous emission spectra in photonic crystal. Spectra in free space are also shown to compare with that in photonic crystal with different relative positions of the excited levels from upper band-edge frequency. It is found that the initial phase difference plays an important role in the quantum interference property between the two decay channels. For a zero initial phase, destructive property is presented in the spectra. With the increase of initial phase difference, quantum interference between the two decay channels from upper levels to ground level turns to be constructive. Furthermore, we give an interpretation for the property of these spectra. (atomic and molecular physics)

Infrared spectra of jennite and tobermorite from first-principles

Energy Technology Data Exchange (ETDEWEB)

Vidmer, Alexandre, E-mail: alexandre@vidmer.com; Sclauzero, Gabriele; Pasquarello, Alfredo

2014-06-01

The infrared absorption spectra of jennite, tobermorite 14 Å, anomalous tobermorite 11 Å, and normal tobermorite 11 Å are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized resulting in structures which agree with previous studies. The vibrational frequencies and modes are obtained for each mineral. The vibrational density of states is analyzed through extensive projections on silicon tetrahedra, oxygen atoms, OH groups, and water molecules. The coupling with the electric field is achieved through the use of density functional perturbation theory, which yields Born effective charges and dielectric constants. The simulated absorption spectra reproduce well the experimental spectra, thereby allowing for a detailed interpretation of the spectral features in terms of the underlying vibrational modes. In the far-infrared part of the absorption spectra, the interplay between Ca and Si related vibrations leads to differences which are sensitive to the calcium/silicon ratio of the mineral.

Recent Developments in the NIST Atomic Databases

Science.gov (United States)

Kramida, Alexander

2011-05-01

New versions of the NIST Atomic Spectra Database (ASD, v. 4.0) and three bibliographic databases (Atomic Energy Levels and Spectra, v. 2.0, Atomic Transition Probabilities, v. 9.0, and Atomic Line Broadening and Shapes, v. 3.0) have recently been released. In this contribution I will describe the main changes in the way users get the data through the Web. The contents of ASD have been significantly extended. In particular, the data on highly ionized tungsten (W III-LXXIV) have been added from a recently published NIST compilation. The tables for Fe I and Fe II have been replaced with newer, much more extensive lists (10000 lines for Fe I). The other updated or new spectra include H, D, T, He I-II, Li I-III, Be I-IV, B I-V, C I-II, N I-II, O I-II, Na I-X, K I-XIX, and Hg I. The new version of ASD now incorporates data on isotopes of several elements. I will describe some of the issues the NIST ASD Team faces when updating the data.

Recent Developments in the NIST Atomic Databases

International Nuclear Information System (INIS)

Kramida, Alexander

2011-01-01

New versions of the NIST Atomic Spectra Database (ASD, v. 4.0) and three bibliographic databases (Atomic Energy Levels and Spectra, v. 2.0, Atomic Transition Probabilities, v. 9.0, and Atomic Line Broadening and Shapes, v. 3.0) have recently been released. In this contribution I will describe the main changes in the way users get the data through the Web. The contents of ASD have been significantly extended. In particular, the data on highly ionized tungsten (W III-LXXIV) have been added from a recently published NIST compilation. The tables for Fe I and Fe II have been replaced with newer, much more extensive lists (10000 lines for Fe I). The other updated or new spectra include H, D, T, He I-II, Li I-III, Be I-IV, B I-V, C I-II, N I-II, O I-II, Na I-X, K I-XIX, and Hg I. The new version of ASD now incorporates data on isotopes of several elements. I will describe some of the issues the NIST ASD Team faces when updating the data.

Atomic beams probe surface vibrations

International Nuclear Information System (INIS)

Robinson, A.L.

1982-01-01

In the last two years, surface scientist have begun trying to obtain the vibrational frequencies of surface atoms in both insulating and metallic crystals from beams of helium atoms. It is the inelastic scattering that researchers use to probe surface vibrations. Inelastic atomic beam scattering has only been used to obtain vibrational frequency spectra from clean surfaces. Several experiments using helium beams are cited. (SC)

Atomic and molecular data for optical stellar spectroscopy

International Nuclear Information System (INIS)

Heiter, U; Lind, K; Barklem, P S; Asplund, M; Bergemann, M; Magrini, L; Masseron, T; Mikolaitis, Š; Pickering, J C; Ruffoni, M P

2015-01-01

High-precision spectroscopy of large stellar samples plays a crucial role for several topical issues in astrophysics. Examples include studying the chemical structure and evolution of the Milky Way Galaxy, tracing the origin of chemical elements, and characterizing planetary host stars. Data are accumulating from instruments that obtain high-quality spectra of stars in the ultraviolet, optical and infrared wavelength regions on a routine basis. These instruments are located at ground-based 2–10 m class telescopes around the world, in addition to the spectrographs with unique capabilities available at the Hubble Space Telescope. The interpretation of these spectra requires high-quality transition data for numerous species, in particular neutral and singly ionized atoms, and di- or triatomic molecules. We rely heavily on the continuous efforts of laboratory astrophysics groups that produce and improve the relevant experimental and theoretical atomic and molecular data. The compilation of the best available data is facilitated by databases and electronic infrastructures such as the NIST Atomic Spectra Database, the VALD database, or the Virtual Atomic and Molecular Data Centre. We illustrate the current status of atomic data for optical stellar spectra with the example of the Gaia-ESO Public Spectroscopic Survey. Data sources for 35 chemical elements were reviewed in an effort to construct a line list for a homogeneous abundance analysis of up to 10 5 stars. (paper)

Atomic and molecular data for optical stellar spectroscopy

Science.gov (United States)

Heiter, U.; Lind, K.; Asplund, M.; Barklem, P. S.; Bergemann, M.; Magrini, L.; Masseron, T.; Mikolaitis, Š.; Pickering, J. C.; Ruffoni, M. P.

2015-05-01

High-precision spectroscopy of large stellar samples plays a crucial role for several topical issues in astrophysics. Examples include studying the chemical structure and evolution of the Milky Way Galaxy, tracing the origin of chemical elements, and characterizing planetary host stars. Data are accumulating from instruments that obtain high-quality spectra of stars in the ultraviolet, optical and infrared wavelength regions on a routine basis. These instruments are located at ground-based 2-10 m class telescopes around the world, in addition to the spectrographs with unique capabilities available at the Hubble Space Telescope. The interpretation of these spectra requires high-quality transition data for numerous species, in particular neutral and singly ionized atoms, and di- or triatomic molecules. We rely heavily on the continuous efforts of laboratory astrophysics groups that produce and improve the relevant experimental and theoretical atomic and molecular data. The compilation of the best available data is facilitated by databases and electronic infrastructures such as the NIST Atomic Spectra Database, the VALD database, or the Virtual Atomic and Molecular Data Centre. We illustrate the current status of atomic data for optical stellar spectra with the example of the Gaia-ESO Public Spectroscopic Survey. Data sources for 35 chemical elements were reviewed in an effort to construct a line list for a homogeneous abundance analysis of up to 105 stars.

35Cl, sup(79,81)Br NQR spectra of chalcogenide molybdenum (5) complexes

International Nuclear Information System (INIS)

Fokina, Z.A.; Kuznetsov, S.I.; Timoshchenko, N.I.; Kolesnichenko, V.L.; Bryukhova, E.V.; Semin, G.K.

1984-01-01

The NQR spectra of molybdenum thioselenohalogenides MoS 2 SeX 5 (X=Cl, Br) are studied. A high-frequency doublet and a low-frequency triplet are observed in both spectra, one of the lines in the latter being noticeably higher by frequency than two others. The NKR spectra structure, with accoUnt of data on thermography and IR-spectroscopy, points to the MoS 2 X 3 xSeX 2 strrcture where two halide atoms are bound with a chalcogen atom and three others with Mo, one of the three chalcogen atoms being in trans-position to SeX 2 . Essential splittings in low-frequency triplet take place at the expense of intrasphere effect of coordinated S 2 -2 and SeX 2 groups

A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanine-N'-methyl amide: VA and VCD spectra

DEFF Research Database (Denmark)

Bohr, Henrik; Jalkanen, Karl J.; Elstner, M.

1999-01-01

dichroism (VCD) spectra of NALANMA. We have utilised MP2/6-31G*, B3LYP/6-31G*, RHF/6-31G* and SCC-DFTB level theory to determine the geometries and Hessians, atomic polar tensors (APT) and atomic axial tensors (AAT) which are required for simulating the VA and VCD spectra. We have also calculated the AAT...

AtomDB: Expanding an Accessible and Accurate Atomic Database for X-ray Astronomy

Science.gov (United States)

Smith, Randall

Since its inception in 2001, the AtomDB has become the standard repository of accurate and accessible atomic data for the X-ray astrophysics community, including laboratory astrophysicists, observers, and modelers. Modern calculations of collisional excitation rates now exist - and are in AtomDB - for all abundant ions in a hot plasma. AtomDB has expanded beyond providing just a collisional model, and now also contains photoionization data from XSTAR as well as a charge exchange model, amongst others. However, building and maintaining an accurate and complete database that can fully exploit the diagnostic potential of high-resolution X-ray spectra requires further work. The Hitomi results, sadly limited as they were, demonstrated the urgent need for the best possible wavelength and rate data, not merely for the strongest lines but for the diagnostic features that may have 1% or less of the flux of the strong lines. In particular, incorporation of weak but powerfully diagnostic satellite lines will be crucial to understanding the spectra expected from upcoming deep observations with Chandra and XMM-Newton, as well as the XARM and Athena satellites. Beyond incorporating this new data, a number of groups, both experimental and theoretical, have begun to produce data with errors and/or sensitivity estimates. We plan to use this to create statistically meaningful spectral errors on collisional plasmas, providing practical uncertainties together with model spectra. We propose to continue to (1) engage the X-ray astrophysics community regarding their issues and needs, notably by a critical comparison with other related databases and tools, (2) enhance AtomDB to incorporate a large number of satellite lines as well as updated wavelengths with error estimates, (3) continue to update the AtomDB with the latest calculations and laboratory measurements, in particular velocity-dependent charge exchange rates, and (4) enhance existing tools, and create new ones as needed to

Measurement and interpretation of plutonium spectra

International Nuclear Information System (INIS)

Blaise, J.; Fred, M.S.; Carnall, W.T.; Crosswhite, H.M.; Crosswhite, H.

1982-01-01

The atomic spectroscopic data available for plutonium are among the rickest of any in the periodic system. They include high-resolution grating and Fourier-transform spectra as well as extensive Zeeman and isotope-shift studies. We summarize the present status of the term analysis and cite the configurations that have been identified. A least-squares adjustment of a parametric Hamiltonian for configurations of both Pu I and Pu II has shown that almost all of the expected low levels are now known. The use of a model Hamiltonian applicable to both lanthanide and actinide atomic species has been applied to the low configurations of Pu I and Pu II making use of trends predicted by ab initio calculations. This same model has been used to describe the energy levels of Pu 3+ in LaCl 3 , and an extension has permitted preliminary calculations of the spectra of other valence states

Invisible structures in the X-ray absorption spectra of actinides

NARCIS (Netherlands)

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

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

High-resolution measurements of x rays from ion-atom collisions

International Nuclear Information System (INIS)

Knudson, A.R.

1974-01-01

High resolution measurements of K x-ray spectra produced by ion-atom collisions at MeV energies are presented. These measurements indicate that a distribution of L-shell vacancies accompanies K-shell excitation. The variation of these spectra as a function of incident ion energy and atomic number is discussed. Difficulties in the analysis of these spectra due to rearrangement of vacancies between the time of the collision and the time of x-ray emission are considered. The use of high resolution x-ray measurements to obtain information on projectile ion vacancy configurations is demonstrated by data for Ar ions in KCl. X-ray spectra from Al projectiles in a variety of targets were measured and the effect of target composition on these spectra is discussed

Spectral interferences in atomic absorption spectrometry, (5)

International Nuclear Information System (INIS)

Daidoji, Hidehiro

1979-01-01

Spectral interferences were observed in trace element analysis of concentrated solutions by atomic absorption spectrometry. Molecular absorption and emission spectra for strontium chloride and nitrate, barium chloride and nitrate containing 12 mg/ml of metal ion in airacetylene flame were measured in the wavelength range from 200 to 700 nm. The absorption and emission spectra of SrO were centered near 364.6 nm. The absorption spectra of SrOH around 606.0, 671.0 and 682.0 nm were very strong. And, emission spectrum of BaOH in the wavelength range from 480 to 550 nm was stronger. But, the absorption of this band spectrum was very weak. In the wavelength range from 200 to 400 nm, some unknown bands of absorption were observed for strontium and barium. Absorption spectra of SrCl and BaCl were observed in the argon-hydrogen flame. Also, in the carbon tube atomizer, the absorption spectra of SrCl and BaCl were detected clearly in the wavelength range from 185 to 400 nm. (author)

Chaotic spectra: How to extract dynamic information

International Nuclear Information System (INIS)

Taylor, H.S.; Gomez Llorente, J.M.; Zakrzewski, J.; Kulander, K.C.

1988-10-01

Nonlinear dynamics is applied to chaotic unassignable atomic and molecular spectra with the aim of extracting detailed information about regular dynamic motions that exist over short intervals of time. It is shown how this motion can be extracted from high resolution spectra by doing low resolution studies or by Fourier transforming limited regions of the spectrum. These motions mimic those of periodic orbits (PO) and are inserts into the dominant chaotic motion. Considering these inserts and the PO as a dynamically decoupled region of space, resonant scattering theory and stabilization methods enable us to compute ladders of resonant states which interact with the chaotic quasi-continuum computed in principle from basis sets placed off the PO. The interaction of the resonances with the quasicontinuum explains the low resolution spectra seen in such experiments. It also allows one to associate low resolution features with a particular PO. The motion on the PO thereby supplies the molecular movements whose quantization causes the low resolution spectra. Characteristic properties of the periodic orbit based resonances are discussed. The method is illustrated on the photoabsorption spectrum of the hydrogen atom in a strong magnetic field and on the photodissociation spectrum of H 3 + . Other molecular systems which are currently under investigation using this formalism are also mentioned. 53 refs., 10 figs., 2 tabs

Effect of inelastic energy losses on development of atom-atom collision cascades

International Nuclear Information System (INIS)

Marinyuk, V.V.; Remizovich, V.S.

2001-01-01

The problem of influence of inelastic energy losses (ionization braking) of particles on the development of atom-atom collision cascades in infinite medium was studied theoretically. Main attention was paid to study of angular and energy distributions of primary ions and cascade atoms in the presence of braking. Analytical calculations were made in the assumption that single scattering of particles occurs by solid balls law, while the value of electron braking ability of a medium is determined by the Lindhard formula. It is shown that account of braking (directly when solving the Boltzmann transport equation) changes in principle the previously obtained angular and energy spectra of ions and cascade atoms. Moreover, it is the braking that is the determining factor responsible for anisotropy of angular distributions of low-energy primary ions and cascade atoms [ru

Atomic and Molecular Data Activities at NIFS in 2009 - 2011

International Nuclear Information System (INIS)

Murakami, I.

2011-01-01

We open and maintain the NIFS atomic and molecular numerical databases. Numbers of data records increase to 476,048 in total (as of Aug. 23, 2011) and mainly new data are added for AMDIS (electron impact ionization, excitation, and recombination cross sections and rate coefficients) and CHART (charge transfer of atom - ion collisions cross sections) during last two years. A collaboration group has started for research on atomic and molecular processes in plasma using the Large Helical Device and we measure visible and extreme ultraviolet spectra of W and rare earth elements. We also organize a collaboration group with atomic physicists from Japanese universities for research on W to study atomic data, spectra and collisional-radiative models for W ions. (author)

Spectroscopy of two-electron atoms

International Nuclear Information System (INIS)

Desesquelles, J.

1988-01-01

Spectroscopy of heliumlike ions is discussed putting emphasis on mid and high Z atoms. Experimental aspects of ion charge, excitation production, clean spectra, and precise wavelength measurement are detailed. Recent results obtained at several laboratories including Lyon, Argonne, Notre-Dame, Oxford, Berkeley, Darmstadt, Paris, are used to test the QED contributions and higher order relativistic corrections to two-electron atom energies. (orig.)

Spectroscopic modeling for tungsten EUV spectra

International Nuclear Information System (INIS)

Murakami, Izumi; Kato, Daiji; Sakaue, Hiroyuki A.; Suzuki, Chihiro; Morita, Shigeru; Goto, Motoshi; Sasaki, Akira; Nakamura, Nobuyuki; Yamamoto, Norimasa; Koike, Fumihiro

2014-01-01

We have constructed an atomic model for tungsten extreme ultraviolet (EUV) spectra to reconstruct characteristic spectral feature of unresolved transition array (UTA) observed at 4-7 nm for tungsten ions. In the tungsten atomic modeling, we considered fine-structure levels with the quantum principal number n up to 6 as the atomic structure and calculated the electron-impact collision cross sections by relativistic distorted-wave method, using HULLAC atomic code. We measured tungsten EUV spectra in Large Helical Device (LHD) and Compact Electron Beam Ion Trap device (CoBIT) and compared them with the model calculation. The model successfully explain series of emission peaks at 1.5-3.5 nm as n=5-4 and 6-4 transitions of W"2"4"+ - W"3"2"+ measured in CoBIT and LHD and the charge state distributions were estimated for LHD plasma. The UTA feature observed at 4-7 nm was also successfully reconstructed with our model. The peak at ∼5 nm is produced mainly by many 4f-4d transition of W"2"2"+ - W"3"5"+ ions, and the second peak at ∼6 nm is produced by 4f-4d transition of W"2"5"+ - W"2"8"+ ions, and 4d-4p inner-shell transitions, 4p"54d"n"+"1 - 4p"64d"n, of W"2"9"+ - W"3"5"+ ions. These 4d-4p inner-shell transitions become strong since we included higher excited states such as 4p"54d"n4f state, which ADAS atomic data set does not include for spectroscopic modeling with fine structure levels. (author)

Laser resonant ionization spectroscopy and laser-induced resonant fluorescence spectra of samarium atom

International Nuclear Information System (INIS)

Jin, Changtai

1995-01-01

We have measured new high-lying levels of Sm atom by two-colour resonant photoionisation spectroscopy; we have observed the isotope shifts of Sm atom by laser-induced resonant fluorescence spectroscopy; the lifetime of eight low-lying levels of Sm atom were measured by using pulsed laser-Boxcar technique in atomic beam.

Distribution of radiation lifetime and oscillator strengths in atomic and ion spectra

Energy Technology Data Exchange (ETDEWEB)

Shabanova, L.N.; Gruzdev, P.F.; Verolajnen, Ya.F. (Leningradskij Gosudarstvennyj Univ. (USSR). Nauchno-Issledovatel' skij Fizicheskij Inst.)

1984-04-01

Analysis of present experimental and theoretical data on determination of radiation life time and forces of oscillators for disclosing general regularities inherent in radiation constants inside the atom, homologous atoms inside subgroups of atoms and ions of isoelectronic subsequences is conducted. Another purpose is to chose most reliable values of constants and to obtain extrapolation formulae for their determination on the base of the corresponding statistical processing data and revealed regularities. A hydrogen atom, isoelectronic series NaI-Ni18, isoelectronic series Ne, He, ZnI, CdI are considered. Systematics of radiation life time depending on the basic quantum number is presented. The force of oscillators f is considered on the example of an atomic system with one valent electron outside the locked shell - Li, Na, K, Rb, Cs. Distribution of force density of the oscillator df/dE is considered, here continuous spectrum near the threshold of ionization is regarded simultaneously with discrete spectrum. An interpolation formula for the number f for high members of atom series (n>=10) of alkaline metals is presented. Values of coefficients included in this formula are tabulated.

Atomic charges of sulfur in ionic liquids: experiments and calculations.

Science.gov (United States)

Fogarty, Richard M; Rowe, Rebecca; Matthews, Richard P; Clough, Matthew T; Ashworth, Claire R; Brandt, Agnieszka; Corbett, Paul J; Palgrave, Robert G; Smith, Emily F; Bourne, Richard A; Chamberlain, Thomas W; Thompson, Paul B J; Hunt, Patricia A; Lovelock, Kevin R J

2017-12-14

Experimental near edge X-ray absorption fine structure (NEXAFS) spectra, X-ray photoelectron (XP) spectra and Auger electron spectra are reported for sulfur in ionic liquids (ILs) with a range of chemical structures. These values provide experimental measures of the atomic charge in each IL and enable the evaluation of the suitability of NEXAFS spectroscopy and XPS for probing the relative atomic charge of sulfur. In addition, we use Auger electron spectroscopy to show that when XPS binding energies differ by less than 0.5 eV, conclusions on atomic charge should be treated with caution. Our experimental data provides a benchmark for calculations of the atomic charge of sulfur obtained using different methods. Atomic charges were computed for lone ions and ion pairs, both in the gas phase (GP) and in a solvation model (SMD), with a wide range of ion pair conformers considered. Three methods were used to compute the atomic charges: charges from the electrostatic potential using a grid based method (ChelpG), natural bond orbital (NBO) population analysis and Bader's atoms in molecules (AIM) approach. By comparing the experimental and calculated measures of the atomic charge of sulfur, we provide an order for the sulfur atoms, ranging from the most negative to the most positive atomic charge. Furthermore, we show that both ChelpG and NBO are reasonable methods for calculating the atomic charge of sulfur in ILs, based on the agreement with both the XPS and NEXAFS spectroscopy results. However, the atomic charges of sulfur derived from ChelpG are found to display significant, non-physical conformational dependence. Only small differences in individual atomic charge of sulfur were observed between lone ion (GP) and ion pair IL(SMD) model systems, indicating that ion-ion interactions do not strongly influence individual atomic charges.

High-magnetic field atomic physics

International Nuclear Information System (INIS)

Gay, J.C.

1984-01-01

This chapter discusses both the traditional developments of Zeeman techniques at strong fields and the fundamental concepts of diamagnetism. Topics considered include historical aspects, the production of high fields, the atom in a magnetic field (Hamiltonian and symmetries, the various magnetic regimes in atomic spectra), applications of the Zeeman effect at strong B fields, the Landau regime for loosely bound particles, theoretical concepts of atomic diamagnetism, and the ultra-high-field regime and quantum electrodynamics. It is concluded that the wide implications of the problem of the strongly magnetized hydrogen atom in various domains of physics and its conceptual importance concerning theoretical methods of classical and quantum mechanics justify the experimental and theoretical efforts in atomic physics

Laser-cooled atomic ions as probes of molecular ions

Energy Technology Data Exchange (ETDEWEB)

Brown, Kenneth R.; Viteri, C. Ricardo; Clark, Craig R.; Goeders, James E.; Khanyile, Ncamiso B.; Vittorini, Grahame D. [Schools of Chemistry and Biochemistry, Computational Science and Engineering and Physics, Georgia Institute of Technology, Atlanta, GA 30332 (United States)

2015-01-22

Trapped laser-cooled atomic ions are a new tool for understanding cold molecular ions. The atomic ions not only sympathetically cool the molecular ions to millikelvin temperatures, but the bright atomic ion fluorescence can also serve as a detector of both molecular reactions and molecular spectra. We are working towards the detection of single molecular ion spectra by sympathetic heating spectroscopy. Sympathetic heating spectroscopy uses the coupled motion of two trapped ions to measure the spectra of one ion by observing changes in the fluorescence of the other ion. Sympathetic heating spectroscopy is a generalization of quantum logic spectroscopy, but does not require ions in the motional ground state or coherent control of the ion internal states. We have recently demonstrated this technique using two isotopes of Ca{sup +} [Phys. Rev. A, 81, 043428 (2010)]. Limits of the method and potential applications for molecular spectroscopy are discussed.

Photoelectron spectra and electronic structure of some spiroborate complexes

Energy Technology Data Exchange (ETDEWEB)

Vovna, V.I.; Tikhonov, S.A.; Lvov, I.B., E-mail: lvov.ib@dvfu.ru; Osmushko, I.S.; Svistunova, I.V.; Shcheka, O.L.

2014-12-15

Highlights: • The electronic structure of three spiroborate complexes—boron 1,2-dioxyphenylene β-diketonates has been investigated. • UV and X-ray photoelectron spectra have been interpreted. • DFT calculations have been used for interpretation of spectral bands. • The binding energy of nonequivalent carbon and oxygen atoms were measured. • The structure of X-ray photoelectron spectra of the valence electrons is in good agreement with the energies and composition of Kohn–Sham orbitals. - Abstract: The electronic structure of the valence and core levels of three spiroborate complexes – boron 1,2-dioxyphenylene β-diketonates – has been investigated by methods of UV and X-ray photoelectron spectroscopy and quantum chemical density functional theory. The ionization energy of π- and n-orbitals of the dioxyphenylene fragment and β-diketonate ligand were measured from UV photoelectron spectra. This made it possible to determine the effect of substitution of one or two methyl groups by the phenyl in diketone on the electronic structure of complexes. The binding energy of nonequivalent carbon and oxygen atoms were measured from X-ray photoelectron spectra. The results of calculations of the energy of the valence orbitals of complexes allowed us to refer bands observed in the spectra of the valence electrons to the 2s-type levels of carbon and oxygen.

Cu 4s → 4p atomic like excitations in the Ne matrix.

Science.gov (United States)

Hatano, Yasuyo; Tatewaki, Hiroshi; Yamamoto, Shigeyoshi

2013-06-07

The lowest three or four excited states (the triplet or quartet states) of the Cu atom in a neon (Ne) matrix have been studied experimentally, and have been presumed to have the electronic configuration of Cu 4p(1). The origins of the triplet and the quartet are not yet fully clear, although many models have been proposed. It has been argued, for example, that the existence of different trapping sites would give rise to two partly overlapping triplets, leading to spectra having three or four lines or more. Below, the electronic structures of the ground state and lowest excited states of the Cu atom in the neon matrix are clarified by means of ab initio molecular orbital calculations, using the cluster model. It was found that a rather large vacancy (hollow) with residual Ne atoms is vital for explaining the observed spectra having three or more lines; the Cu atom occupies the center of the substitutional site of a face-centered cubic (fcc)-like cluster comprising 66 Ne atoms, in which the first shell composed of 12 Ne atoms is empty. The presence of the residual Ne atoms in the first shell gives rise to more than three excited states, explaining the experimental spectra. Electron-electron interaction (including the crystal field) and spin-orbit interaction are both important in explaining the experimental spectra.

Auger transitions in singly and multiply ionized atoms

International Nuclear Information System (INIS)

Mehlhorn, W.

1978-01-01

Some recent progress in Auger and autoionizing electron spectrometry of free metal atoms and of multiply ionized atoms is reviewed. The differences which arise between the spectra of atoms in the gaseous and the solid state are due to solid state effects. This will be shown for Cd as an example. The super Coster-Kronig transitions 3p-3d 2 (hole notation) and Coster-Kronig transitions 3p-3d 4s have been measured and compared with free-atom calculations for free Zn atoms. The experimental width GAMMA(3p)=(2.1+-0.2)eV found for the free atom agrees with the value obtained for solid Zn but is considerably smaller than the theoretical value for the free atom. Autoionizing spectra of Na following an L-shell excitation or ionization by different particles are compared and discussed. The nonisotropic angular distribution of electrons from the transition 2p 5 3s 2 2 Psub(3/2)→2p 6 +e - is compared with theoretical calculations. Two examples for Auger spectrometry of multiply ionized atoms are given: (1) excitation of neon target atoms by light and heavy ions, and (2) excitation of projectile ions Be + and B + in single gas collisions with CH 4 . A strong alignment of the excited atoms has also been found here

Electronic structure and UV spectra of N-arylthio-1,4-benzoquinone imines

International Nuclear Information System (INIS)

Pirozhenko, V.V.; Boldeskul, I.E.; Kolesnikov, V.T.; Vid, L.V.; Kuz'menko, L.O.

1986-01-01

The electronic structure of N-arylthio-1,4-benzoquinone imines (II) was studied by quantum-chemical methods (CNDO/2). It was shown that the special characteristics of the reactivity of the compounds in reaction with chlorine compared with sulfenylketimines R 2 C=N-S-Ar not containing a quinonoid ring may be due to the different nature of the lowest unoccupied molecular orbitals (LUMO). The UV spectra of compounds (II) were investigated. In the visible region the spectra of all the compounds contain strong absorption (R 1 = R 2 = R 3 = R 4 = R 5 = H, λ/sub m/ = 433 nm, epsilon/sub m/ = 2.12 x 10 4 liters/mole x cm), due to intramolecular charge transfer from the sulfur atom to the quinonoid fragment of the molecule. It was established that there is a linear relation between the energy of the transition and the σ + constants of the substituents in the aryl fragment. The assignment of the transitions was confirmed by calculations of the UV spectra of N-arylthio-1,4-benzoquinone imines by the PPP method. Comparison of the UV spectra of these compounds with the UV spectra of N-arylsulfonyl-1,4-benzoquinone imines makes it possible to conclude that the sulfur atom of the SO 2 group, unlike the divalent sulfur atom, is not capable of transmitting the electronic effects of the substituents from one part of the molecule to the other

Core Level Spectra of Organic Molecules Adsorbed on Graphene

Directory of Open Access Journals (Sweden)

Abhilash Ravikumar

2018-03-01

Full Text Available We perform first principle calculations based on density functional theory to investigate the effect of the adsorption of core-excited organic molecules on graphene. We simulate Near Edge X-ray absorption Fine Structure (NEXAFS and X-ray Photoemission Spectroscopy (XPS at the N and C edges for two moieties: pyridine and the pyridine radical on graphene, which exemplify two different adsorption characters. The modifications of molecular and graphene energy levels due to their interplay with the core-level excitation are discussed. We find that upon physisorption of pyridine, the binding energies of graphene close to the adsorption site reduce mildly, and the NEXAFS spectra of the molecule and graphene resemble those of gas phase pyridine and pristine graphene, respectively. However, the chemisorption of the pyridine radical is found to significantly alter these core excited spectra. The C 1s binding energy of the C atom of graphene participating in chemisorption increases by ∼1 eV, and the C atoms of graphene alternate to the adsorption site show a reduction in the binding energy. Analogously, these C atoms also show strong modifications in the NEXAFS spectra. The NEXAFS spectrum of the chemisorbed molecule is also modified as a result of hybridization with and screening by graphene. We eventually explore the electronic properties and magnetism of the system as a core-level excitation is adiabatically switched on.

Production and analysis of some atomic emission spectra in the vacuum ultraviolet

International Nuclear Information System (INIS)

Meijer, F.G.

1979-01-01

The development of technical facilities for spectra analysis are described including the design, construction and adjustment of a grazing incidence spectrograph for the extreme ultraviolet and the improvements in light sources. The investigations of the fifth and fourth spectra of tantalum, the analysis of the sixth spectrum of tungsten, the extension of the analysis of the fourth spectrum of hafnium and a start of the analysis of the seventh spectrum of rhenium are presented. (C.F.)

Case studies in atomic collision physics

CERN Document Server

McDaniel, E W

1974-01-01

Case Studies in Atomic Physics III focuses on case studies on atomic and molecular physics, including atomic collisions, transport properties of electrons, ions, molecules, and photons, interaction potentials, spectroscopy, and surface phenomena. The selection first discusses detailed balancing in the time-dependent impact parameter method, as well as time-reversal in the impact parameter method and coupled state approximation. The text also examines the mechanisms of electron production in ion. Topics include measurement of doubly differential cross sections and electron spectra, direct Coul

Giant resonances in atoms and in fluorine cage molecules

International Nuclear Information System (INIS)

Mansfield, M.W.D.

1987-01-01

Giant resonances in the photoabsorption spectra of atoms occur in the extreme ultraviolet region of the electromagnetic spectrum. In order to observe absorption spectra in this region it is necessary to generate columns of atomic vapor which will often by very hot and chemically aggressive, and to contain them without solid windows between two regions of high vacuum, the spectrometer and the light source, usually an electron synchrotron. The technical problems are often formidable so that although it had long been recognized that giant resonances in solid lanthanides were essentially atomic phenomena (Fomichev et al. 1967, Dehmer et al. 1971) earlier investigations of giant resonances in atoms were limited to the more manageable elements which precede the transition rows, the inert gases, alkali and alkaline earth elements. In this paper the authors discusses the spectra of transition row atoms in order of decreasing localization (Smith and Kmetko 1983) viz. 4d → f, 5d → f, 3p → d, 4p → d and 5p → d. He tends to avoid discussion of the giant resonances themselves because their profiles and interpretation will be discussed comprehensively by other contributors. Instead he concentrates on the detailed analyses which have been attempted of the discrete structure which usually accompanies giant resonances in atoms. Interpretation of this structure can provide accurate determinations of thresholds for inner shell excitation in atoms and can also be used to anticipate structure which may overlie the giant resonances and distort their profiles. 75 references, 21 figures

Mexican hat curve for hydrogen and antihydrogen-states in natural atom H

CERN Document Server

Van Hooydonk, G

2004-01-01

Molecular band spectra as well as atomic line spectra reveal a left-right symmetry for atoms (Van Hooydonk, Spectrochim. Acta A, 2000, 56, 2273 and CERN-Ext-2002-041). We now extract a Mexican hat shaped or double well curve from the line spectrum (Lyman ns1/2 singlets) of natural atom H. An H CSB theory and its oscillator contribution (1-0.5pi/n)esp2/nexp2 lead to unprecedented results for antihydrogen physics, ahead of the CERN AD-project on artificial antihydrogen.

Theoretical studies of atomic and quasiatomic excitations by electron and ion impact

International Nuclear Information System (INIS)

Kam, K.F.

1999-09-01

Electron emission from ion induced excitations of Ca, Sc, Ti and V metal surfaces and from electron impact on transition metal oxides CoO and TiO 2 has been studied in this thesis. Both the autoionising emission from sputtered atoms and the 3p→3d and 3s→3d excitations in the oxides reveal strong atomic features. The work has involved explaining these spectra in an atomic approach, via the use of atomic structure calculations, cross section studies and empirical/semi-empirical analyses. The other aspect of this work involves extension of current theories of electron-atom scattering in the high electron energy impact regime. Overall it is shown that much can be learned about some solid-state spectra by relating them to atomic phenomena. (author)

The Closed-Orbit Theory for General Rydberg Atoms in External Fields

International Nuclear Information System (INIS)

Carboni, R.

1997-01-01

The photoabsorption spectra of hydrogen Rydberg atoms, as well of model Rydberg atoms in pure magnetic or electric fields have been successfully calculated using the semiclassical closed-orbit theory. The theory relates the resonances of the spectra to closed classical orbits of the excited electron. The dynamics of multielectron atoms is more complicated than the hydrogenic one; additionally, when the atoms are in the presence of perpendicular magnetic and electric fields becomes more complex than when they are in pure fields, due to the fact that the Hamiltonian is non-separable in three degrees of freedom, instead of two non-separable degrees of freedom. In this work, I present an extension of the closed-orbit theory to three degrees of freedom, considering arbitrary quantum defects, i.e., general atoms. (Author) [es

Physics of atoms and molecules

International Nuclear Information System (INIS)

Bransden, B.H.; Joachain, C.J.

1983-01-01

This book presents a unified account of the physics of atoms and molecules at a level suitable for second- and third-year undergraduate students of physics and physical chemistry. Following a brief historical introduction to the subject the authors outline the ideas and approximation methods of quantum mechanics to be used later in the book. Six chapters look at the structure of atoms and the interactions between atoms and electromagnetic radiation. The authors then move on to describe the structure of molecules and molecular spectra. Three chapters deal with atomic collisions, the scattering of electrons by atoms and the scattering of atoms by atoms. The concluding chapter considers a few of the many important applications of atomic physics within astrophysics, laser technology, and nuclear fusion. Problems are given at the end of each chapter, with hints at the solutions in an appendix. Other appendices include various special topics and derivations together with useful tables of units. (author)

Resonant Ni and Fe KLL Auger spectra photoexcited from NiFe alloys

International Nuclear Information System (INIS)

Koever, L.; Cserny, I.; Berenyi, Z.; Egri, S.; Novak, M.

2005-01-01

Complete text of publication follows. KLL Auger spectra of 3d transition metal atoms in solid environment, measured using high energy resolution, give an insight into the details of the local electronic structure surrounding the particular atoms emitting the signal Auger electrons. Fine tuning the energy of the exciting monochromatic photons across the K-absorption edge, features characteristic to resonant phenomena can be identified in the spectra. The shapes of the resonantly photoexcited KLL Auger spectra induced from 3d transition metals and alloys are well interpreted by the single step model of the Auger process, based on the resonant scattering theory. The peak shapes are strongly influenced by the 4p partial density of unoccupied electronic states around the excited atom. High energy resolution studies of KLL Auger spectra of 3d transition metals using laboratory X-ray sources, however, request very demanding experiments and yield spectra of limited statistical quality making the evaluation of the fine details in the spectra difficult. The Tunable High Energy XPS (THE- XPS) instrument at BW2 offers optimum photon x and energy resolution for spectroscopy of deep core Auger transitions. For the present measurements high purity polycrystalline Ni and Fe sheets as well as NiFe alloy samples of different compositions (Ni 80 Fe 20 , Ni 50 Fe 50 , Ni 20 Fe 80 ) were used. The surfaces of the samples were cleaned by in-situ argon ion sputtering. The measurements of the Ni and Fe KL 23 L 23 Auger spectra of the metal and alloy samples were performed with the THE-XPS instrument using high electron energy resolution (0.2 eV). In Fig.1, the measured Fe KL 23 L 23 spectrum, photoexcited at the Fe K absorption edge from Fe metal, is compared with the respective spectrum excited from a Ni 50 Fe 50 alloy. A significant broadening of the 1 D 2 peak and an enhancement of the spectral intensity at the low energy loss part of this peak observed in the alloy sample, while the

Atomic Data for Stellar Astrophysics: from the UV to the IR

Science.gov (United States)

Wahlgren, Glenn M.

2011-01-01

The study of stars and stellar evolution relies heavily on the analysis of stellar spectra. The need for atomic line data from the ultraviolet (UV) to the infrared (lR) regions is greater now than ever. In the past twenty years, the time since the launch of the Hubble Space Telescope, great progress has been made in acquiring atomic data for UV transitions. The optical wavelength region, now expanded by progress in detector technology, continues to provide motivation for new atomic data. In addition, investments in new instrumentation for ground-based and space observatories has lead to the availability of high-quality spectra at IR wavelengths, where the need for atomic data is most critical. In this review, examples are provided of the progress made in generating atomic data for stellar studies, with a look to the future for addressing the accuracy and completeness of atomic data for anticipated needs.

ANTICOOL: Simulating positron cooling and annihilation in atomic gases

Science.gov (United States)

Green, D. G.

2018-03-01

The Fortran program ANTICOOL, developed to simulate positron cooling and annihilation in atomic gases for positron energies below the positronium-formation threshold, is presented. Given positron-atom elastic scattering phase shifts, normalised annihilation rates Zeff, and γ spectra as a function of momentum k, ANTICOOL enables the calculation of the positron momentum distribution f(k , t) as a function of time t, the time-varying normalised annihilation rate Z¯eff(t) , the lifetime spectrum and time-varying annihilation γ spectra. The capability and functionality of the program is demonstrated via a tutorial-style example for positron cooling and annihilation in room temperature helium gas, using accurate scattering and annihilation cross sections and γ spectra calculated using many-body theory as input.

Measurement of thermal neutron spectra using LINAC in Japan Atomic Energy Research Institute (JAERI)

International Nuclear Information System (INIS)

Akino, Fujiyoshi

1982-01-01

The exact grasp of thermal neutron spectra in a core region is very important for obtaining accurate thermal neutron group constants in the calculation for the nuclear design of a reactor core. For the accurate grasp of thermal neutron spectra, the capability of thermal neutron spectra to describe the moderator cross-sections for thermal neutron scattering is a key factor. Accordingly, 0 deg angular thermal neutron spectra were measured by the time of flight (TOF) method using the JAERI LINAC as a pulsed neutron source, for light water system added with Cd and In, high temperature graphite system added with boron, and light water-natural uranium heterogeneous multiplication system among the reactor moderators of light water or graphite systems. First, the equations to give the time of flight and neutron flux by TOF method were analyzed, and several corrections were investigated, such as those for detector efficiency, background, the transmission coefficient of air and the Al window of a flight tube, mean emission time of neutrons, and the distortion effect of re-entrant hole on thermal neutron spectra. Then, the experimental system, results and calculation were reported for the experiments on the above three moderator systems. Finally, the measurement of fast neutron spectra in natural uranium system and that of the efficiency of a 6 Li glass scintillator detector are described. (Wakatsuki, Y.)

Electromagnetic transitions in the atom

International Nuclear Information System (INIS)

Ulehla, I.; Suk, M.; Trka, Z.

1990-01-01

Methods to achieve excitation of atoms are outlined and conditions necessary for the occurrence of electromagnetic transitions in the atomic shell are given. Radiative transitions between the energy states of the atom include stimulated absorption, spontaneous emission, and stimulated emission. Selection rules applying to the majority of observed transitions are given. The parity concept is explained. It is shown how the electromagnetic field and its interaction with the magnetic moment of the atom lead to a disturbance of the energy states of the atom and the occurrence of various electro-optical and magneto-optical phenomena. The Stark effect and electron spin resonance are described. X-rays and X-ray spectra, the Auger effect and the internal photoeffect are also dealt with. The principle of the laser is explained. (M.D.). 22 figs., 1 tab

New Equations for Calculating Principal and Fine-Structure Atomic Spectra for Single and Multi-Electron Atoms

Energy Technology Data Exchange (ETDEWEB)

Surdoval, Wayne A. [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Berry, David A. [National Energy Technology Lab. (NETL), Morgantown, WV (United States); Shultz, Travis R. [National Energy Technology Lab. (NETL), Morgantown, WV (United States)

2018-03-09

A set of equations are presented for calculating atomic principal spectral lines and fine-structure energy splits for single and multi-electron atoms. Calculated results are presented and compared to the National Institute of Science and Technology database demonstrating very good accuracy. The equations do not require fitted parameters. The only experimental parameter required is the Ionization energy for the electron of interest. The equations have comparable accuracy and broader applicability than the single electron Dirac equation. Three Appendices discuss the origin of the new equations and present calculated results. New insights into the special relativistic nature of the Dirac equation and its relationship to the new equations are presented.

Electron shell contributions to gamma-ray spectra of positron annihilation in noble gases

Energy Technology Data Exchange (ETDEWEB)

Wang, Feng; Selvam, Lalitha [Centre for Molecular Simulation, Swinburne University of Technology, PO Box 218, Hawthorn, Victoria 3122 (Australia); Gribakin, Gleb F [Department of Applied Mathematics and Theoretical Physics, Queen' s University Belfast BT7 1NN (United Kingdom); Surko, Clifford M, E-mail: fwang@swin.edu.a [Physics Department, University of California, San Diego, La Jolla, CA 92093-0319 (United States)

2010-08-28

Gamma-ray positron annihilation spectra of the noble gases are simulated using computational chemistry tools for the bound electron wavefunctions and plane-wave approximation for the low-energy positron. The present annihilation line shapes, i.e. the full width at half maximum, {Delta}{epsilon}, of the {gamma}-ray annihilation spectra for He and Ar (valence) agree well with available independent atomic calculations using a different algorithm. For other noble gases they achieve moderate agreement with the experimental measurements. It is found that the contributions of various atomic electron shells to the spectra depend significantly on their principal quantum number n and orbital angular momentum quantum number l. The present study further reveals that the outermost ns electrons of the noble gases exhibit spectral line shapes in close agreement with those measured, indicating (as expected) that the measurements are not due to a simple sum over the momentum densities for all atomic electrons. The robust nature of the present approach makes it possible for us to proceed to more complex molecular systems using the tools of modern computational chemistry.

Simultaneous multi-element atomic absorption system using photodiode array detector

International Nuclear Information System (INIS)

Tong, S.L.; Chin, K.S.

1994-01-01

A photodiode array (PDA) detector-multichannel analyser (MCA) system has been coupled to a flame and a graphite furnace atomiser and tested for simultaneous multielement atomic absorption analysis. Multielement hollow cathode lamps (HCL) are used as light source. Spectral lines are dispersed through a spectrograph with triple gratings and detected by a 25.4 mm PDA detector consisting of 1024 elements. The optical MCA system is capable of recording multiple spectra spanned by the spectrograph/PDA. The transmitted intensity spectra obtained for the standard and analyte solutions during flame or graphite furnace atomisation are converted to absorbance spectra using the MCA software provided. Results from the comparison studies show that the linear range and sensitivities for Ni-Co-Fe and Cu-Cr obtained from the simultaneous measurements are within the same order of magnitudes as those from conventional single element determinations using photomultiplier tube detection. The study also shows that non-atomic absorption can be readily corrected by a two-line method where non-atomic absorption lines can be chosen from the spectra recorded simultaneously. The proposed system has been evaluated for the determination of trace elements using NBS standard reference water SRM 1643b

Cold atomic gas in the inner Galaxy

International Nuclear Information System (INIS)

Garwood, R.W.; Dickey, J.M.

1989-01-01

A new set of 21 cm H I absorption spectra were obtained toward 21 compact continuum sources in the Galactic plane is presented. The 21 cm line velocity-averaged absorption coefficient as a function of Galactocentric distance is calculated. The result for distances within 2 kpc of the sun agrees with the local value found from absorption toward pulsars of 5-7 km/s/kpc. Overall, the absorption coefficient decreases to about half of its local value inside a Galactocentric radius of about 4 kpc. This decrease is shown to be primarily due to an increase in the mean line-of-sight distance between absorbing atomic clouds. Thus, the cool phase of the atomic gas is less abundant in the inner Galaxy than at the solar circle. The absorption spectra are similar in appearance to existing (C-12)O spectra. The spectral regions which show H I absorption also show CO emission. 43 references

Quantification of aluminium-27 NMR spectra of high-surface-area oxides

International Nuclear Information System (INIS)

Pearson, R.M.; Schramm, C.M.

1990-01-01

This paper discusses the quantitation of 27 Al NMR spectra. It is showns that the so called 'invisible' aluminium atoms seen by recent workers are completely consistent with known continuous wave NMR studies of the 27 Al NMR spectra of high surface area aluminium oxides. The use of pulsed NMR techniques further complicate the quantitative measurement of 27 Al NMR spectra, especially when high resolution NMR spectrometers are used for this purpose. Methods are described which allow both the estimation of aluminium not seen by continuous wave techniques and the amounts of the NMR spectra lost in pulsed work. (author). 24 refs.; 6 figs.; 1 tab

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.

Numerical analysis of alpha spectra using two different codes

International Nuclear Information System (INIS)

Hurtado, S.; Jimenez-Ramos, M.C.; Villa, M.; Vioque, I.; Manjon, G.; Garcia-Tenorio, R.

2008-01-01

This work presents an intercomparison between commercial software for alpha-particle spectrometry, Genie 2000, and the new free available software, Winalpha, developed by International Atomic Energy Agency (IAEA). In order to compare both codes, different environmental spectra containing plutonium, uranium, thorium and polonium have been analyzed, together with IAEA test alpha spectra. A statistical study was performed in order to evaluate the precision and accuracy in the analyses, and to enhance the confidence in using the software on alpha spectrometric studies

Photoinduced Effects in the ZnO Luminescence Spectra

Science.gov (United States)

Akopyan, I. Kh.; Labzovskaya, M. E.; Novikov, B. V.; Lisachenko, A. A.; Serov, A. Yu.; Filosofov, N. G.

2018-02-01

The effect of intense UV irradiation on the photoluminescence (PL) spectra of ZnO powders and nanocrystalline films obtained by atomic layer deposition (ALD) was investigated. At room temperature, the behavior of the spectra under continuous UV irradiation in multiple vacuum-atmosphere cycles was studied. The changes in the intensities of exciton radiation and radiation in the "green" band region, associated with the phenomena of oxygen photodesorption and photoadsorption, are discussed. In the temperature range of 5-300 K, the effect of strong UV irradiation on the near-edge luminescence spectrum of ZnO films was studied. The nature of a new line arising in the photoluminescence spectra of an irradiated film in the region of emission of bound excitons is discussed.

Examples how to use atomic and molecular databases

International Nuclear Information System (INIS)

Murakami, Izumi

2012-01-01

As examples how to use atomic and molecular databases, atomic spectra database (ASD) and molecular chemical kinetics database of National Institute of Standards and Technology (NIST), collision cross sections of National Institute of Fusion Science (NIFS), Open-Atomic Data and Analysis Structure (ADAS) and chemical reaction rate coefficients of GRI-Mech were presented. Sorting method differed in each database and several options were prepared. Atomic wavelengths/transition probabilities and electron collision ionization, excitation and recombination cross sections/rate coefficients were simply searched with just specifying atom or ion using a general internet search engine (GENIE) of IAEA. (T. Tanaka)

Neutron and gamma dose and spectra measurements on the Little Boy replica

International Nuclear Information System (INIS)

Hoots, S.; Wadsworth, D.

1984-01-01

The radiation-measurement team of the Weapons Engineering Division at Lawrence Livermore National Laboratory (LLNL) measured neutron and gamma dose and spectra on the Little Boy replica at Los Alamos National Laboratory (LANL) in April 1983. This assembly is a replica of the gun-type atomic bomb exploded over Hiroshima in 1945. These measurements support the National Academy of Sciences Program to reassess the radiation doses due to atomic bomb explosions in Japan. Specifically, the following types of information were important: neutron spectra as a function of geometry, gamma to neutron dose ratios out to 1.5 km, and neutron attenuation in the atmosphere. We measured neutron and gamma dose/fission from close-in to a kilometer out, and neutron and gamma spectra at 90 and 30 0 close-in. This paper describes these measurements and the results. 12 references, 13 figures, 5 tables

International bulletin on atomic and molecular data for fusion. No. 60

International Nuclear Information System (INIS)

Stephens, J.A.; Bannister, M.E.; Delcroix, J.L.; Fuhr, J.

2001-06-01

This bulletin comprises updated atomic and molecular data for fusion. It includes the Atomic and Molecular Data Information System (AMDIS) of the IAEA. It contains two parts: a bibliographic database for atomic and molecular data for fusion research, and numerical databases of recommended and evaluated atomic, molecular and plasma-surface interaction data. The indexed papers are also listed separately for structure and spectra, atomic and molecular collisions, and surface interactions

International Bulletin on Atomic and Molecular Data for Fusion. No. 31

International Nuclear Information System (INIS)

Hughes, J.G.

1985-12-01

This bulletin presents a selected bibliography (363 literature pieces) on atomic and molecular data for fusion. It also gives a list of indexed papers on structure and spectra, atomic and molecular collisions, and surface interactions

Time-dependent first-principles study of angle-resolved secondary electron emission from atomic sheets

Science.gov (United States)

Ueda, Yoshihiro; Suzuki, Yasumitsu; Watanabe, Kazuyuki

2018-02-01

Angle-resolved secondary electron emission (ARSEE) spectra were analyzed for two-dimensional atomic sheets using a time-dependent first-principles simulation of electron scattering. We demonstrate that the calculated ARSEE spectra capture the unoccupied band structure of the atomic sheets. The excitation dynamics that lead to SEE have also been revealed by the time-dependent Kohn-Sham decomposition scheme. In the present study, the mechanism for the experimentally observed ARSEE from atomic sheets is elucidated with respect to both energetics and the dynamical aspects of SEE.

Plasmas applied atomic collision physics, v.2

CERN Document Server

Barnett, C F

1984-01-01

Applied Atomic Collision Physics, Volume 2: Plasmas covers topics on magnetically confined plasmas. The book starts by providing the history of fusion research and describing the various approaches in both magnetically and inertially confined plasmas. The text then gives a general discussion of the basic concepts and properties in confinement and heating of a plasma. The theory of atomic collisions that result in excited quantum states, particularly highly ionized impurity atoms; and diverse diagnostic topics such as emission spectra, laser scattering, electron cyclotron emission, particle bea

1H nmr spectra of dichloro and dihydroxy derivatives of methylcyclosiloxanes

International Nuclear Information System (INIS)

Lavrukhin, B.D.

1986-01-01

The authors report on a continuation of an investigation of how the nature of the substituents on the Si atoms influences the character of the spectra. As objects of investigation, the authors took the dichloro and dihydroxy derivatives of cyclosiloxanes with 4 to 8 Si atoms in the ring. Shown are tables of chemical shifts of protons of CH 3 groups in chloromethylcyclosiloxanes, and chemical shifts of protons of CH 3 groups in linear methylsiloxanes and chloromethylsiloxanes. Additivity was demonstrated for chemical shifts of CH 3 group protons in dichloromethylcyclosiloxanes, and the increments of chemical shift were obtained for 8-, 10-, 12-, 14-, and 16-membered rings. It was established that the chemical shifts in the spectra of the dihydroxy derivatives are nonadditive

RCI Simulation for EUV spectra from Sn ions

International Nuclear Information System (INIS)

Kagawa, T; Tanuma, H; Ohashi, H; Nishihara, K

2007-01-01

Using the relativistic-configuration-interaction atomic structure code, RCI simulations for EUV spectra from Sn 10+ , Sn 11+ and Sn 12+ ions are carried out, where it is assumed that each ion is embedded in a LTE plasma with the electron temperature of 30 eV. To make clear assignment of the measured spectra, the value of the excitation energy limit, which is introduced to limit the number of excited states in the simulation, is changed to see the excitation-energy-limit dependence of the spectral shape. The simulated spectra are obtained as a superposition of line intensities due to all possible transitions between two states whose excitation energy from the ground state is lower than the excitation energy limit assumed. The RCI simulated spectra are compared to the spectra measured with the chargeexchange- collision experiment in which a rare gas such as Xe or He as a target is bombarded by a charge-selected tin ion. Applicability of the LTE model to a decay model in the charge exchange collision experiment is also discussed

AtomDB Progress Report: Atomic data and new models for X-ray spectroscopy.

Science.gov (United States)

Smith, Randall K.; Foster, Adam; Brickhouse, Nancy S.; Stancil, Phillip C.; Cumbee, Renata; Mullen, Patrick Dean; AtomDB Team

2018-06-01

The AtomDB project collects atomic data from both theoretical and observational/experimental sources, providing both a convenient interface (http://www.atomdb.org/Webguide/webguide.php) as well as providing input to spectral models for many types of astrophysical X-ray plasmas. We have released several updates to AtomDB in response to the Hitomi data, including new data for the Fe K complex, and have expanded the range of models available in AtomDB to include the Kronos charge exchange models from Mullen at al. (2016, ApJS, 224, 2). Combined with the previous AtomDB charge exchange model (http://www.atomdb.org/CX/), these data enable a velocity-dependent model for X-ray and EUV charge exchange spectra. We also present a new Kappa-distribution spectral model, enabling plasmas with non-Maxwellian electron distributions to be modeled with AtomDB. Tools are provided within pyAtomDB to explore and exploit these new plasma models. This presentation will review these enhancements and describe plans for the new few years of database and code development in preparation for XARM, Athena, and (hopefully) Arcus.

On the dynamical supersymmetry of atomic hydrogen

International Nuclear Information System (INIS)

Slepchenko, L.A.

1986-01-01

In the framework of supersymmetric quantum mechanics a dynamical symmetry of the hydrogen atom is considered. New features of spectra for the dynamical supersymmetry of two-dimensional Kepler problem are found

Electron - atom bremsstrahlung

International Nuclear Information System (INIS)

Kim, L.

1986-01-01

Features of bremsstrahlung radiation from neutral atoms and atoms in hot dense plasmas are studied. Predictions for the distributions of electron-atom bremsstrahlung radiation for both the point-Coulomb potential and screened potentials are obtained using a classical numerical method. Results agree with exact quantum-mechanical partial-wave results for low incident electron energies in both the point-Coulomb and screened potentials. In the screened potential, the asymmetry parameter of a spectrum is reduced from the Coulomb values. The difference increases with decreasing energy and begins to oscillate at very low energies. The scaling properties of bremsstrahlung spectra and energy losses were also studied. It was found that the ratio of the radiative energy loss for positrons to that for electrons obeys a simple scaling law, being expressible fairly accurately as a function only of the quantity T 1 /Z 2 . This scaling is exact in the case of the point-Coulomb potential, both for classical bremsstrahlung and for the nonrelativistic dipole Sommerfeld formula. Bremsstrahlung from atoms in hot dense plasmas were also studied describing the atomic potentials by the temperature-and-density dependent Thomas-Fermi mode. Gaunt factors were obtained with the relativistic partial-wave method for atoms in plasmas of various densities and temperatures

Determination of Atomic Data Pertinent to the Fusion Energy Program

International Nuclear Information System (INIS)

Reader, J.

2013-01-01

We summarize progress that has been made on the determination of atomic data pertinent to the fusion energy program. Work is reported on the identification of spectral lines of impurity ions, spectroscopic data assessment and compilations, expansion and upgrade of the NIST atomic databases, collision and spectroscopy experiments with highly charged ions on EBIT, and atomic structure calculations and modeling of plasma spectra

(e,2e) spectroscopy: from atoms to solids

Energy Technology Data Exchange (ETDEWEB)

Vos, M.; McCarthy, I.E.

1994-11-01

This paper describes briefly the theory of (e,2e) of atoms and molecules. Subsequently, introduces a simple model for a one-dimensional crystal. The (e,2e) spectra is calculated as would be measured for this hypothetical case, and use this model to make a link between (e,2e) spectroscopy as applied to atoms and molecules and this technique as applied to solids. Slight modifications of the model allow for the simulation of the effects of different band-structures on the (e,2e) spectra. Special attention is paid to the difference in the type of information obtained from (e,2e) spectroscopy and that obtained from angular resolved photo emission. 19 refs., 9 figs.

The Atomic Physics of Fe K alpha: Toward Accurate Abundance Diagnostics for Supernova Remnants

Science.gov (United States)

Brickhouse, Nancy

2009-09-01

We propose to conduct a case study of Fe XVI K alpha emission produced during the transient ionization of a supernova remnant. This study includes critical evaluation of the existing data for electron impact inner-shell ionization and fluorescence yields, including tests conducted using a variety of theoretical atomic physics methods. Standard and newly developed atomic codes will be used. Once error estimates for the atomic data are complete, we will propagate these errors using the APEC code to simulate spectra and determine the overall accuracy of iron abundances determined from X-ray spectra.

Mesonic atoms. Technical progress report

International Nuclear Information System (INIS)

Kunselman, R.

1981-01-01

Research on mesic atoms during 1981 is reported. This includes measurement of x-rays from pionic hydrogen and pionic deuterium; muonic K, L, and M x-ray spectra of mercury 199 and mercury 201; and pionic chromium 54, scandium 45, vanadium 51, manganese 55, and iron

Program DEIMOS32 for gamma-ray spectra evalution

Czech Academy of Sciences Publication Activity Database

Frána, Jaroslav

2003-01-01

Roč. 257, č. 3 (2003), s. 583-587 ISSN 0236-5731. [International Conference Ko-users Workshop /3./. Bruges, 23.09.2001-28.09.2001] Institutional research plan: CEZ:AV0Z1048901 Keywords : gamma-ray spectra * software Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 0.472, year: 2003

Ultraviolet spectra of Mg in liquid helium

International Nuclear Information System (INIS)

Moriwaki, Y.; Morita, N.

1999-01-01

Emission and absorption spectra of Mg atoms implanted in liquid helium have been observed in the ultraviolet region. We have presented a model of exciplex formation of Mg-He 10 and found that this model is more suitable for understanding the dynamics in the 3s3p 1 P→3s 21 S transition than the bubble model. (orig.)

International Bulletin on Atomic and Molecular Data for Fusion. No. 28

International Nuclear Information System (INIS)

Hughes, J.G.

1985-03-01

The bulletin presents a selected bibliography (462 literature pieces) on atomic and molecular data relevant to fusion research and technology. It also gives a list of indexed papers, separately on structure and spectra, atomic and molecular collisions, and surface effects

The X-ray electronic spectra of TiC-NbC solid solution

International Nuclear Information System (INIS)

Cherkashenko, V.M.; Ezhov, A.V.; Nazarova, S.Z.; Kurmaev, Eh.Z.; Nojmann, M.

2001-01-01

X-ray photoelectronic spectra of inner levels and valency lands in TiC-NbC solid solutions were studied. Results of combining TiL α -, NbL β2.15 -, CK α - X-ray emission spectra and photoelectronic spectra of valency bands in one energy scale in reference to the Fermi level were analyzed. It is shown that a change in crystal lattice parameters, as well as charge redistribution between titanium and niobium atoms, produce a strong effect on electronic structure formation in the mixed carbides mentioned [ru

Emission spectra of photoionized plasmas induced by intense EUV pulses: Experimental and theoretical investigations

Science.gov (United States)

Saber, Ismail; Bartnik, Andrzej; Skrzeczanowski, Wojciech; Wachulak, Przemysław; Jarocki, Roman; Fiedorowicz, Henryk

2017-03-01

Experimental measurements and numerical modeling of emission spectra in photoionized plasma in the ultraviolet and visible light (UV/Vis) range for noble gases have been investigated. The photoionized plasmas were created using laser-produced plasma (LPP) extreme ultraviolet (EUV) source. The source was based on a gas puff target; irradiated with 10ns/10J/10Hz Nd:YAG laser. The EUV radiation pulses were collected and focused using grazing incidence multifoil EUV collector. The laser pulses were focused on a gas stream, injected into a vacuum chamber synchronously with the EUV pulses. Irradiation of gases resulted in a formation of low temperature photoionized plasmas emitting radiation in the UV/Vis spectral range. Atomic photoionized plasmas produced this way consisted of atomic and ionic with various ionization states. The most dominated observed spectral lines originated from radiative transitions in singly charged ions. To assist in a theoretical interpretation of the measured spectra, an atomic code based on Cowan's programs and a collisional-radiative PrismSPECT code have been used to calculate the theoretical spectra. A comparison of the calculated spectral lines with experimentally obtained results is presented. Electron temperature in plasma is estimated using the Boltzmann plot method, by an assumption that a local thermodynamic equilibrium (LTE) condition in the plasma is validated in the first few ionization states. A brief discussion for the measured and computed spectra is given.

Calculation of gamma spectra for positron annihilation on molecules

Energy Technology Data Exchange (ETDEWEB)

Green, Dermot G; Gribakin, G F [Centre for Theoretical Atomic, Molecular and Optical Physics, Queen' s University Belfast, BT7 1NN (United Kingdom); Wang, F [Centre for Molecular Simulation, Sinburne University of Technology, Melbourne, Victoria 3122 (Australia); Surko, C M, E-mail: dgreen09@qub.ac.u [Physics Department, University of California, San Diego, La Jolla, California 92093-0319 (United States)

2009-11-01

Gamma spectra for positron annihilation on molecules are calculated based on molecular electron momentum densities and using an atomic adjustment factor that accounts for the positron. Results for H{sub 2} agree well with experiment. Analysis of methane and larger alkanes and their substitutes is underway.

Correlation between grade of pearlite spheroidization and laser induced spectra

Science.gov (United States)

Yao, Shunchun; Dong, Meirong; Lu, Jidong; Li, Jun; Dong, Xuan

2013-12-01

Laser induced breakdown spectroscopy (LIBS) which is used traditionally as a spectrochemical analytical technique was employed to analyze the grade of pearlite spheroidization. Three 12Cr1MoV steel specimens with different grades of pearlite spheroidization were ablated to produce plasma by pulse laser at 266 nm. In order to determine the optimal temporal condition and plasma parameters for correlating the grade of pearlite spheroidization and laser induced spectra, a set of spectra at different delays were analyzed by the principal component analysis method. Then, the relationship between plasma temperature, intensity ratios of ionic to atomic lines and grade of pearlite spheroidization was studied. The analysis results show that the laser induced spectra of different grades of pearlite spheroidization can be readily identifiable by principal component analysis in the range of 271.941-289.672 nm with 1000 ns delay time. It is also found that a good agreement exists between the Fe ionic to atomic line ratios and the tensile strength, whereas there is no obvious difference in the plasma temperature. Therefore, LIBS may be applied not only as a spectrochemical analytical technique but also as a new way to estimate the grade of pearlite spheroidization.

Oxygen-metal bonding in Ti-bearing compounds from O 1s spectra and ab initio full multiple-scattering calculations

International Nuclear Information System (INIS)

Ziyu Wu; Paris, E.; Langenhorst, F.; Seifert, F.

2002-01-01

The O K-edge spectra of a series of Ti-bearing compounds with Ti in diffrent structural and chemical environments have been measured using electron energy-loss spectroscopy and analyzed using ab initio full multiple-scattering (MS) calculations. The near-edge structures arise mainly from covalency by direct and/or indirect interaction between O and metal atoms and between O and Si atoms. The coordination number of the cation and the site symmetry also influence the spectral shape and structures. Using different size clusters around the excited atom in the full MS simulation, it is possible to interpret and assign the features present in the spectra of each compund to its specific atomic arrangement and electronic structure. (au)

Interaction of antiprotons with Rb atoms and a comparison of antiproton stopping powers of the atoms H, Li, Na, K, and Rb

DEFF Research Database (Denmark)

Lühr, Armin Christian; Fischer, Nicolas; Saenz, Alejandro

2009-01-01

Ionization and excitation cross sections as well as electron-energy spectra and stopping powers of the alkali metal atoms Li, Na, K, and Rb colliding with antiprotons were calculated using a time-dependent channel-coupling approach. An impact-energy range from 0.25 to 4000 keV was considered....... The target atoms are treated as effective one-electron systems using a model potential. The results are compared with calculated cross sections for antiproton-hydrogen atom collisions....

Theoretical study of electromagnetically induced transparency in a five-level atom and application to Doppler-broadened and Doppler-free Rb atoms

International Nuclear Information System (INIS)

Bhattacharyya, Dipankar; Ray, Biswajit; Ghosh, Pradip N

2007-01-01

We report theoretical studies of a Λ-type five-level atomic system. The density matrix equations are set up and solved numerically to obtain the probe absorption line shape of Rb D 2 transitions for cold (Doppler-free) and room temperature (Doppler-broadened) atoms. Simulated spectra for Doppler-broadened systems lead to four velocity-selective dips along with an electromagnetic induced transparency (EIT) peak as observed earlier from the co-propagating pump-probe spectroscopy of Rb D 2 transitions. Effects of pump power and spontaneous decay rate from the upper levels on the simulated spectra are also studied. For cold atoms a very pronounced EIT peak is observed when the pump frequency is on resonance with one allowed transition. We find that lower pump power leads to a much sharper EIT signal in this case. A simulated dispersion curve shows a rapid variation of the refractive index that may lead to a sharp reduction of the group velocity of photons

EPR spectra of synthetic, and natural Australian opals - A pilot study

International Nuclear Information System (INIS)

Hutton, D.R.; Troup, G.J.

1996-01-01

Full text: The EPR spectra of some synthetic opals, and of some Australian natural opals of various provenance, have been obtained, with the use of a Varian E-12 EPR spectrometer operating at ∼9.2 Ghz. The synthetic opals, from Swiss Gilson showed here a broad ESR signal in the g =2 region, with little identifiable structure . The natural Australian opals from Coober Pedy, Lightning Ridge, and Mintabie all showed the clear presence of Fe 3+ , Mn 2+ and a free radical like signal, suspected to be localised on an Al atom. Examples of the various spectra will be presented. It is not yet certain how the spectra correlate with provenance, but the synthetic spectra are quite different from the natural ones

Probing symmetry and symmetry breaking in resonant soft-x-ray fluorescence spectra of molecules

Energy Technology Data Exchange (ETDEWEB)

Glans, P.; Gunnelin, K.; Guo, J. [Uppsala Univ. (Sweden)] [and others

1997-04-01

Conventional non-resonant soft X-ray emission brings about information about electronic structure through its symmetry and polarization selectivity, the character of which is governed by simple dipole rules. For centro-symmetric molecules with the emitting atom at the inversion center these rules lead to selective emission through the required parity change. For the more common classes of molecules which have lower symmetry or for systems with degenerate core orbitals (delocalized over identical sites), it is merely the local symmetry selectivity that provides a probe of the local atomic orbital contribution to the molecular orbital. For instance, in X-ray spectra of first row species the intensities essentially map the p-density at each particular atomic site, and, in a molecular orbital picture, the contribution of the local p-type atomic orbitals in the LCAO description of the molecular orbitals. The situation is different for resonant X-ray fluorescence spectra. Here strict parity and symmetry selectivity gives rise to a strong frequency dependence for all molecules with an element of symmetry. In addition to symmetry selectivity the strong frequency dependence of resonant X-ray emission is caused by the interplay between the shape of a narrow X-ray excitation energy function and the lifetime and vibrational broadenings of the resonantly excited core states. This interplay leads to various observable effects, such as linear dispersion, resonance narrowing and emission line (Stokes) doubling. Also from the point of view of polarization selectivity, the resonantly excited X-ray spectra are much more informative than the corresponding non-resonant spectra. Examples are presented for nitrogen, oxygen, and carbon dioxide molecules.

Raman Spectra of ZrS2 and ZrSe2 from Bulk to Atomically Thin Layers

Directory of Open Access Journals (Sweden)

Samuel Mañas-Valero

2016-09-01

Full Text Available In the race towards two-dimensional electronic and optoelectronic devices, semiconducting transition metal dichalcogenides (TMDCs from group VIB have been intensively studied in recent years due to the indirect to direct band-gap transition from bulk to the monolayer. However, new materials still need to be explored. For example, semiconducting TMDCs from group IVB have been predicted to have larger mobilities than their counterparts from group VIB in the monolayer limit. In this work we report the mechanical exfoliation of ZrX2 (X = S, Se from bulk down to the monolayer and we study the dimensionality dependence of the Raman spectra in ambient conditions. We observe Raman signal from bulk to few layers and no shift in the peak positions is found when decreasing the dimensionality. While a Raman signal can be observed from bulk to a bilayer for ZrS2, we could only detect signal down to five layers for flakes of ZrSe2. These results show the possibility of obtaining atomically thin layers of ZrX2 by mechanical exfoliation and represent one of the first steps towards the investigation of the properties of these materials, still unexplored in the two-dimensional limit.

ATOMIC CARBON IN THE UPPER ATMOSPHERE OF TITAN

International Nuclear Information System (INIS)

Zhang, X.; Yung, Y. L.; Ajello, J. M.

2010-01-01

The atomic carbon emission C I line feature at 1657 A ( 3 P 0 J - 3 P J ) in the upper atmosphere of Titan is first identified from the airglow spectra obtained by the Cassini Ultra-violet Imaging Spectrograph. A one-dimensional photochemical model of Titan is used to study the photochemistry of atomic carbon on Titan. Reaction between CH and atomic hydrogen is the major source of atomic carbon, and reactions with hydrocarbons (C 2 H 2 and C 2 H 4 ) are the most important loss processes. Resonance scattering of sunlight by atomic carbon is the dominant emission mechanism. The emission intensity calculations based on model results show good agreement with the observations.

Measurement of gamma-ray multiplicity spectra and the alpha value for {sup 235}U resonances

Energy Technology Data Exchange (ETDEWEB)

Grigor` ev, Yu V [Institute of Physics and Power Engineering, Obninsk (Russian Federation); Georgiev, G P; Stanchik, Kh [Joint Inst. for Nuclear Research, Dubna (Russian Federation)

1997-06-01

Gamma spectra from 1 to 12 multiplicity were measured on th 500 m flight path of the IBR-30 reactor using a 16-section 32 L NaI(Tl) crystal scintillation detector able to hold 2 metallic samples of 90% {sup 235}U and 10% {sup 238}U 0.00137 atoms/b and 0.00411 atoms/b thick. Multiplicity spectra were obtained for resolved resonances in the E = 1-150 eV energy region. They were used to determine the value of {alpha} = {sigma}{sub {gamma}}/{sigma}{sub f} for 165 resonances of {sup 235}U. (author). 6 refs, 7 figs, 1 tab.

Broadening the applications of the atom probe technique by ultraviolet femtosecond laser

Energy Technology Data Exchange (ETDEWEB)

Hono, K., E-mail: kazuhiro.hono@nims.go.jp [National Institute for Materials Science, Tsukuba 305-0047 (Japan); Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-0047 (Japan); CREST, Japan Science and Technology Agency (Japan); Ohkubo, T. [National Institute for Materials Science, Tsukuba 305-0047 (Japan); CREST, Japan Science and Technology Agency (Japan); Chen, Y.M.; Kodzuka, M. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-0047 (Japan); Oh-ishi, K. [National Institute for Materials Science, Tsukuba 305-0047 (Japan); CREST, Japan Science and Technology Agency (Japan); Sepehri-Amin, H. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-0047 (Japan); Li, F. [National Institute for Materials Science, Tsukuba 305-0047 (Japan); CREST, Japan Science and Technology Agency (Japan); Kinno, T. [Corporate R and D Center, Toshiba Corporation, Saiwai-ku, Kawasaki 212-8582 (Japan); CREST, Japan Science and Technology Agency (Japan); Tomiya, S.; Kanitani, Y. [Advanced Materials Laboratory, Sony Corporation, Atsugi, Kanagawa 243-0021 (Japan)

2011-05-15

Laser assisted field evaporation using ultraviolet (UV) wavelength gives rise to better mass resolution and signal-to-noise ratio in atom probe mass spectra of metals, semiconductors and insulators compared to infrared and green lasers. Combined with the site specific specimen preparation techniques using the lift-out and annular Ga ion milling in a focused ion beam machine, a wide variety of materials including insulating oxides can be quantitatively analyzed by the three-dimensional atom probe using UV laser assisted field evaporation. After discussing laser irradiation conditions for optimized atom probe analyses, recent atom probe tomography results on oxides, semiconductor devices and grain boundaries of sintered magnets are presented. -- Research highlights: {yields} Application of ultraviolet (UV) femtosecond pulsed laser in a three dimensional atom probe (3DAP). {yields} Improved mass resolution and signal-to-noise ratio in atom probe mass spectra using UV laser. {yields} UV laser facilitates 3DAP analysis of insulating oxides. {yields} Quantitative analysis of wide variety of materials including insulating oxides using UV femotosecond laser.

Investigations of interhydrogen bond dynamical coupling effects in the polarized IR spectra of acetanilide crystals.

Science.gov (United States)

Flakus, Henryk T; Michta, Anna

2010-02-04

This Article presents the investigation results of the polarized IR spectra of the hydrogen bond in acetanilide (ACN) crystals measured in the frequency range of the proton and deuteron stretching vibration bands, nu(N-H) and nu(N-D). The basic spectral properties of the crystals were interpreted quantitatively in terms of the "strong-coupling" theory. The model of the centrosymmetric dimer of hydrogen bonds postulated by us facilitated the explanation of the well-developed, two-branch structure of the nu(N-H) and nu(N-D) bands as well as the isotopic dilution effects in the spectra. On the basis of the linear dichroic and temperature effects in the polarized IR spectra of ACN crystals, the H/D isotopic "self-organization" effects were revealed. A nonrandom distribution of hydrogen isotope atoms (H or D) in the lattice was deduced from the spectra of isotopically diluted ACN crystals. It was also determined that identical hydrogen isotope atoms occupy both hydrogen bonds in the dimeric systems, where each hydrogen bond belongs to a different chain. A more complex fine structure pattern of nu(N-H) and nu(N-D) bands in ACN spectra in comparison with the spectra of other secondary amides (e.g., N-methylacetamide) can be explained in terms of the "relaxation" theory of the IR spectra of hydrogen-bonded systems.

He-like spectra from laboratory plasmas and solar flares

International Nuclear Information System (INIS)

Kato, Takako

1990-01-01

The X-ray spectra of He-like ions from tokamaks and solar flares have been measured. Several physical parameters of plasma can be derived from the X-ray spectra of He-like ions. The ion temperature can be derived from the doppler width of a resonance line. The electron temperature is obtained from the intensity ratio of dielectronic satellite lines to a resonance line. The energy level for the prominent lines is shown. The line q is produced mainly by the inner-shell excitation of Li-like ions, and line beta is produced by the inner-shell excitation of Be-like ions. The intensity ratios give the ion density ratios. The intensities of the intercombination and the forbidden lines are affected by the recombination from H-like ions. The synthetic spectra including excitation, ionization and recombination processes are fitted to the measurement. In this paper, the He-like X-ray spectra of the titanium ions from TFTR tokamak plasma and of the iron ions from solar flares are discussed, paying attention to the presence of high energy electrons which affect the spectra and ionization balance. Atomic data, the spectra from the TFTR tokamak, the spectra from solar flares and so on are described. (K.I.)

International bulletin on atomic and molecular data for fusion. No. 40

International Nuclear Information System (INIS)

Smith, J.J.

1990-03-01

Indexed papers relating to structure and spectra, atomic and molecular collisions, and surface interactions relevant to nuclear fusion are given. Included is the bibliography for all indexed papers. In addition, a list of evaluated numerical atomic databases stored in the IAEA data bank is given

Spectral properties of a V-type three-level atom driven by two bichromatic fields

International Nuclear Information System (INIS)

Li Peng; Nakajima, Takashi; Ning Xijing

2006-01-01

We theoretically investigate the spectral properties of a V-type three-level atom driven by two bichromatic fields with a common frequency difference. By decomposing the master equation using harmonic expansions and invoking quantum regression theorem, fluorescence and probe absorption spectra of the strong atomic transition are numerically calculated under the steady state condition. We find that both fluorescence and absorption spectra exhibit two interesting features, which are equidistant comblike structures and phase-dependent line splittings. In the comblike structures, each fluorescence peak can be made subnatural by manipulating the relative intensities of the coupling fields, while for the absorption lines only the central peak can be narrowed. Line splittings are induced by the relative phase delay between the envelopes of the amplitudes of the two bichromatic fields. Interestingly, we find that the manipulation of the relative phase delay results in the emergence of sharp subnatural dips in the absorption spectra. As a natural consequence of the subnatural absorption dips, absorption spectra in atomic vapors exhibit striking subnatural burning holes for the counterpropagating probe beam geometry

Increased Elemental Specificity of Positron Annihilation Spectra

International Nuclear Information System (INIS)

Asoka-Kumar, P.; Alatalo, M.; Ghosh, V.J.; Kruseman, A.C.; Nielsen, B.; Lynn, K.G.

1996-01-01

Positron annihilation spectroscopy (PAS) is a sensitive probe for studying the electronic structure of defects in solids. We show that the high-momentum part of the Doppler-broadened annihilation spectra can be used to distinguish different elements. This is achieved by using a new two-detector coincidence system to examine the line shape variations originating from high-momentum core electrons. Because the core electrons retain their atomic character even when atoms form a solid, these results can be directly compared to simple theoretical predictions. The new approach adds increased elemental specificity to the PAS technique, and is useful in studying the elemental variations around a defect site. copyright 1996 The American Physical Society

Interplay of vacuum-mediated inter- and intra-atomic couplings in a pair of atoms

International Nuclear Information System (INIS)

Schmid, Sandra Isabelle; Evers, Joerg

2010-01-01

The resonance fluorescence emitted by a system of two dipole-dipole interacting nearby four-level atoms in a J=1/2↔J=1/2 configuration is studied. This setup is the simplest realistic model system which provides a complete description of the (inter-atomic) dipole-dipole interaction for arbitrary orientation of the inter-atomic distance vector, and at the same time allows for intra-atomic spontaneously generated coherences. Our main interest is the interplay of both these different coupling mechanisms. We discuss different methods to analyze the contribution of the various vacuum-induced coupling constants to the total resonance fluorescence spectrum. These allow us to find a dressed state interpretation of the contribution of the different inter-atomic dipole-dipole couplings to the total spectrum. We further study the role of the spontaneously generated coherences, and identify two different contributions to the single-particle vacuum-induced couplings. We show that they have a noticeable impact on the total resonance fluorescence spectrum down to small inter-atomic distances, even though the dipole-dipole coupling constants then are much larger in magnitude than the the single-particle coupling constants. Interestingly, we find that the inter-atomic couplings can induce an effect of the intra-atomic spontaneously generated coherences on the observed spectra which is not present in single-atom systems.

International bulletin on atomic and molecular data for fusion

International Nuclear Information System (INIS)

Stephens, J.A.; Bannister, M.E.; Fuhr, J.

1999-12-01

The International Bulletin on Atomic and Molecular Data for Fusion is prepared by the Atomic and Molecular Data Unit of the International Atomic Energy Agency. It is distributed free of charge by the IAEA to assist in the development of fusion research and technology. In part 1, the Atomic and Molecular Data Information System (AMDIS) is presented. In Part 2, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Finally, the Author Index (part 4) refers to the bibliographic references contained in part 3

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-08-07

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

Top-Quark p(T) - Spectra at CMS and Flavor Independence of z - Scaling

Czech Academy of Sciences Publication Activity Database

Tokarev, M. V.; Zborovský, Imrich

2017-01-01

Roč. 14, č. 5 (2017), s. 681-686 ISSN 1547-4771 R&D Projects: GA MŠk(CZ) LG15052 Institutional support: RVO:61389005 Keywords : high energy * proton-proton collisions * self-similarity * top quark spectra Subject RIV: BE - Theoretical Physics OBOR OECD: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Theoretical studies on core-level spectra of solids

International Nuclear Information System (INIS)

Kotani, Akio

1995-01-01

I present a review on theoretical studies of core-level spectra (CLS) in solids. In CLS, the dynamical response of outer electrons to a core hole is reflected through the screening of core hole potential. Impurity Anderson model (IAM) or cluster model is successfully applied to the analysis of X-ray photoemission spectra (XPS) and X-ray absorption spectra (XAS) in f and d electron systems, where the f and d electron states are hybridized with the other valence or conduction electron states. The effect of the core-hole potential in the final state of XPS and XAS plays an important role, as well as the solid state hybridization and intra-atomic multiplet coupling effects. As typical examples, the calculated results for XPS of rare-earth compounds and transition metal compounds are shown, and some discussions are given. As a subject of remarkable progress with high brightness synchrotron radiation sources, I discuss some theoretical aspects of X-ray emission spectra (XES) and their resonant enhancement at the X-ray absorption threshold. Some experimental data and their theoretical analysis are also given. (author)

Magnetism in Pd: Magnetoconductance and transport spectroscopy of atomic contacts

Science.gov (United States)

Strigl, F.; Keller, M.; Weber, D.; Pietsch, T.; Scheer, E.

2016-10-01

Since the rapid technological progress demands for ever smaller storage units, the emergence of stable magnetic order in nanomaterials down to the single-atom regime has attracted huge scientific attention to date. Electronic transport spectroscopy has been proven to be a versatile tool for the investigation of electronic, magnetic, and mechanical properties of atomic contacts. Here we report a comprehensive experimental study of the magnetoconductance and electronic properties of Pd atomic contacts at low temperature. The analysis of electronic transport (d I /d V ) spectra and the magnetoconductance curves yields a diverse behavior of Pd single-atom contacts, which is attributed to different contact configurations. The magnetoconductance shows a nonmonotonous but mostly continuous behavior, comparable to those found in atomic contacts of band ferromagnets. In the d I /d V spectra, frequently, a pronounced zero-bias anomaly (ZBA) as well as an aperiodic and nonsymmetric fluctuation pattern are observed. While the ZBA can be interpreted as a sign of the Kondo effect, suggesting the presence of magnetic impurity, the fluctuations are evaluated in the framework of conductance fluctuations in relation to the magnetoconductance traces and to previous findings in Au atomic contacts. This thorough analysis reveals that the magnetoconductance and transport spectrum of Au atomic contacts can completely be accounted for by conductance fluctuations, while in Pd contacts the presence of local magnetic order is required.

Auger spectra of alkanes

International Nuclear Information System (INIS)

Rye, R.R.; Jennison, D.R.; Houston, J.E.

1980-01-01

The gas-phase Auger line shapes of the linear alkanes C 1 through C 6 and of neopentane are presented and analyzed. The general shape of the spectra are characteristic of carbon in a tetrahedral environment with the major feature in all cases occurring at approx.249 eV. The relatively large spectral changes found between methane and ethane results from the direct interaction of the terminal methyl groups in ethane, and the spectra of the higher alkanes are shown to be a composite of contributions from terminal methyl and interior methylene group carbon atoms. Theoretical analysis based on a one-electron approximation is shown to be capable of making a molecular orbital assignment by comparing calculated vertical transitions to features in the Auger spectra of ethane and propane, and, in the case of ethane, of differentiating between the 2 E/sub g/ and 2 A/sub 1g/ assignment of the ground state of (C 2 H 6 ) + . A one-electron based molecular orbital treatment, however, is shown to partially break down in propane and neopentane. Analysis of neopentane and the observed absence of any noticeable major peak energy shift with increasing molecular size (as predicted by the one-electron treatment) suggests that some Auger final states occur in which both valence holes are localized on the same subunit of the molecule

A new method for mapping the three-dimensional atomic distribution within nanoparticles by atom probe tomography (APT).

Science.gov (United States)

Kim, Se-Ho; Kang, Phil Woong; Park, O Ok; Seol, Jae-Bok; Ahn, Jae-Pyoung; Lee, Ji Yeong; Choi, Pyuck-Pa

2018-07-01

We present a new method of preparing needle-shaped specimens for atom probe tomography from freestanding Pd and C-supported Pt nanoparticles. The method consists of two steps, namely electrophoresis of nanoparticles on a flat Cu substrate followed by electrodeposition of a Ni film acting as an embedding matrix for the nanoparticles. Atom probe specimen preparation can be subsequently carried out by means of focused-ion-beam milling. Using this approach, we have been able to perform correlative atom probe tomography and transmission electron microscopy analyses on both nanoparticle systems. Reliable mass spectra and three-dimensional atom maps could be obtained for Pd nanoparticle specimens. In contrast, atom probe samples prepared from C-supported Pt nanoparticles showed uneven field evaporation and hence artifacts in the reconstructed atom maps. Our developed method is a viable means of mapping the three-dimensional atomic distribution within nanoparticles and is expected to contribute to an improved understanding of the structure-composition-property relationships of various nanoparticle systems. Copyright © 2018 Elsevier B.V. All rights reserved.

Interatomic scattering in energy dependent photoelectron spectra of Ar clusters

Energy Technology Data Exchange (ETDEWEB)

Patanen, M.; Benkoula, S.; Nicolas, C.; Goel, A. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Antonsson, E. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Physikalische und Theoretische Chemie Institut für Chemie und Biochemie, Fachbereich Biologie, Chemie, Pharmazie, Freie Universität Berlin, Takustrasse 3, 14195 Berlin (Germany); Neville, J. J. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 6E2 (Canada); Miron, C., E-mail: Catalin.Miron@synchrotron-soleil.fr [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Extreme Light Infrastructure - Nuclear Physics (ELI-NP), ‘Horia Hulubei’ National Institute for Physics and Nuclear Engineering, 30 Reactorului Street, RO-077125 Măgurele, Jud. Ilfov (Romania)

2015-09-28

Soft X-ray photoelectron spectra of Ar 2p levels of atomic argon and argon clusters are recorded over an extended range of photon energies. The Ar 2p intensity ratios between atomic argon and clusters’ surface and bulk components reveal oscillations similar to photoelectron extended X-ray absorption fine structure signal (PEXAFS). We demonstrate here that this technique allows us to analyze separately the PEXAFS signals from surface and bulk sites of free-standing, neutral clusters, revealing a bond contraction at the surface.

International bulletin on atomic and molecular data for fusion. No. 47

International Nuclear Information System (INIS)

Botero, J.

1993-12-01

This bulletin, published by the IAEA, provides atomic and molecular data references relevant to fusion research and technology. In part I the indexation of the papers is provided separately for (i) structure and spectra, (ii) atomic and molecular collisions, and (iii) surface interactions. Part II contains the bibliographic data for the above-listed topics and for high-energy laser and beam-matter interaction of atomic particles with fields. Also included are sections on atomic and molecular data needs for fusion research and on news about ALADDIN (A Labelled Atomic Data INterface) and evaluated data bases

Uranium spectra in the ICP

Energy Technology Data Exchange (ETDEWEB)

Ghazi, A.A.; Qamar, S.; Atta, M.A. (Khan (A.Q.) Research Labs., Rawalpindi (Pakistan))

1994-05-01

Uranium spectra have been studied by inductively coupled plasma atomic emission spectroscopy (ICP-AES). In total, 8361 uranium lines were observed in the wavelength range of 235-500 nm. This article is an electronic publication in Spectrochimica Acta Electronica (SAE), the electronic section of Spectrochimica Acta Part B (SAB). The hard copy text is accompanied by a disk with data files and test files for an IBM-compatible computer. The main article discusses the scientific aspects of the subject and explains the purpose of the data files. (Author).

Uranium spectra in the ICP

International Nuclear Information System (INIS)

Ghazi, A.A.; Qamar, S.; Atta, M.A.

1994-01-01

Uranium spectra have been studied by inductively coupled plasma atomic emission spectroscopy (ICP-AES). In total, 8361 uranium lines were observed in the wavelength range of 235-500 nm. This article is an electronic publication in Spectrochimica Acta Electronica (SAE), the electronic section of Spectrochimica Acta Part B (SAB). The hard copy text is accompanied by a disk with data files and test files for an IBM-compatible computer. The main article discusses the scientific aspects of the subject and explains the purpose of the data files. (Author)

Correlation between grade of pearlite spheroidization and laser induced spectra

International Nuclear Information System (INIS)

Yao, Shunchun; Dong, Meirong; Lu, Jidong; Li, Jun; Dong, Xuan

2013-01-01

Laser induced breakdown spectroscopy (LIBS) which is used traditionally as a spectrochemical analytical technique was employed to analyze the grade of pearlite spheroidization. Three 12Cr1MoV steel specimens with different grades of pearlite spheroidization were ablated to produce plasma by pulse laser at 266 nm. In order to determine the optimal temporal condition and plasma parameters for correlating the grade of pearlite spheroidization and laser induced spectra, a set of spectra at different delays were analyzed by the principal component analysis method. Then, the relationship between plasma temperature, intensity ratios of ionic to atomic lines and grade of pearlite spheroidization was studied. The analysis results show that the laser induced spectra of different grades of pearlite spheroidization can be readily identifiable by principal component analysis in the range of 271.941–289.672 nm with 1000 ns delay time. It is also found that a good agreement exists between the Fe ionic to atomic line ratios and the tensile strength, whereas there is no obvious difference in the plasma temperature. Therefore, LIBS may be applied not only as a spectrochemical analytical technique but also as a new way to estimate the grade of pearlite spheroidization. (paper)

Diffuse versus square-well confining potentials in modelling A-C60 atoms

International Nuclear Information System (INIS)

Dolmatov, V K; King, J L; Oglesby, J C

2012-01-01

A perceived advantage for the replacement of a discontinuous square-well pseudo-potential, which is often used by various researchers as an approximation to the actual C 60 cage potential in calculations of endohedral atoms A-C 60 , by a more realistic diffuse potential is explored. The photoionization of endohedral H-C 60 and Xe-C 60 is chosen as the case study. The diffuse potential is modelled by a combination of two Woods-Saxon potentials. It is demonstrated that photoionization spectra of A-C 60 atoms are largely insensitive to the degree η of diffuseness of the potential borders, in a reasonably broad range of ηs. These spectra are found to be insensitive to discontinuity of the square-well potential as well. Both potentials result in practically identical calculated spectra. New numerical values for the set of square-well parameters, which lead to a better agreement between experimental and theoretical data for A-C 60 spectra, are recommended for future studies. (paper)

Laser Spectroscopy of Antiprotonic Helium Atoms

CERN Multimedia

2002-01-01

%PS205 %title\\\\ \\\\Following the discovery of metastable antiprotonic helium atoms ($\\overline{p}He^{+} $) at KEK in 1991, systematic studies of their properties were made at LEAR from 1991 to 1996. In the first two years the lifetime of $\\overline{p}He^{+}$ in liquid and gaseous helium at various temperatures and pressures was measured and the effect of foreign gases on the lifetime of these atoms was investigated. Effects were also discovered which gave the antiproton a 14\\% longer lifetime in $^4$He than in $^3$He, and resulted in important differences in the shape of the annihilation time spectra in the two isotopes.\\\\ \\\\Since 1993 laser spectroscopy of the metastable $\\overline{p}He^{+}$ atoms became the main focus of PS205. Transitions were stimulated between metastable and non-metastable states of the $\\overline{p}He^{+}$ atom by firing a pulsed dye laser beam into the helium target every time an identified metastable atom was present (Figure 1). If the laser frequency matched the transition energy, the...

International bulletin on atomic and molecular data for fusion. No. 53

International Nuclear Information System (INIS)

Stephens, J.A.

1997-11-01

The International Bulletin on Atomic and Molecular Data for Fusion is presented in four parts: 1) The Atomic and Molecular Data Information System (AMDIS) of the IAEA; 2) the indexed papers listed separately for structure and spectra, atomic and molecular collisions, and surface interactions; 3) all bibliographic data for both the indexed and non-indexed references; 4) the Author Index refers to the bibliographic references contained in Part 3

RDANN a new methodology to solve the neutron spectra unfolding problem

Energy Technology Data Exchange (ETDEWEB)

Ortiz R, J.M.; Martinez B, M.R.; Vega C, H.R. [UAZ, Av. Ramon Lopez Velarde No. 801, 98000 Zacatecas (Mexico)

2006-07-01

The optimization processes known as Taguchi method and DOE methodology are applied to the design, training and testing of Artificial Neural Networks in the neutron spectrometry field, which offer potential benefits in the evaluation of the behavior of the net as well as the ability to examine the interaction of the weights and neurons inside the same one. In this work, the Robust Design of Artificial Neural Networks methodology is used to solve the neutron spectra unfolding problem, designing, training and testing an ANN using a set of 187 neutron spectra compiled by the International Atomic Energy Agency, to obtain the better neutron spectra unfolded from the Bonner spheres spectrometer's count rates. (Author)

RDANN a new methodology to solve the neutron spectra unfolding problem

International Nuclear Information System (INIS)

Ortiz R, J.M.; Martinez B, M.R.; Vega C, H.R.

2006-01-01

The optimization processes known as Taguchi method and DOE methodology are applied to the design, training and testing of Artificial Neural Networks in the neutron spectrometry field, which offer potential benefits in the evaluation of the behavior of the net as well as the ability to examine the interaction of the weights and neurons inside the same one. In this work, the Robust Design of Artificial Neural Networks methodology is used to solve the neutron spectra unfolding problem, designing, training and testing an ANN using a set of 187 neutron spectra compiled by the International Atomic Energy Agency, to obtain the better neutron spectra unfolded from the Bonner spheres spectrometer's count rates. (Author)

Annual progress report for atomic and nuclear research with accelerators and fusion related atomic physics. Reporting period, October 1, 1974--September 30, 1975

International Nuclear Information System (INIS)

1975-10-01

Topics covered include: laboratory operation and development; atomic collision cross sections in gases; ionization cross sections in thin solid materials; experimental impact-parameter dependent probabilities for k-shell vacancy production by fast heavy-ion projectiles; x-ray spectroscopy with high energy ions; atomic lifetime measurements; polarization studies of ion-induced x rays; theoretical spectra in ion-induced reactions; theoretical atomic cross section calculations; search for heavy-ion resonances; lifetimes of low energy states in 21 Ne; nuclear scattering and reactions; and trace element analysis

UV-Visible Spectra of PAHs and Derivatives Seeded in Supersonic Jet. Astrophysical Implications

Science.gov (United States)

Salma, Bejaoui; Salama, Farid

2018-06-01

Laboratory absorption spectra of Polycyclic Aromatic Hydrocarbons (PAHs) and PAH derivatives measured under astrophysical relevant conditions are crucial to test the PAHs-DIBs hypothesis as well as the PAH model for the IR emission bands. Our dedicated experimental setup on the COsmic SImulation Chamber (COSmIC) provides an excellent platform to study neutral and ionized PAHs under the low temperature and pressure conditions that are representative of interstellar environments [1]. In this work, we study the effect of the substitution of CH bond(s) by a nitrogen atom(s) on the electronic spectra of phenanthrene. The electronic transitions associated with the lower excited states of neutral phenanthrene (C14H10) and phenanthridine (C13H9N) are measured in gas phase in the 315-345 nm region. Molecules are seeded in a supersonic expansion of argon gas and the absorption spectra are measured using the Cavity Ring Down Spectroscopy (CRDS) technique. Additional measurements of the absorption spectra of phenanthrene, phenantridine and 1,10-phenanthroline (C12H8N2) isolated in 10 K argon matrices are also performed. The comparison between the CRDS spectra with the absorption of the matrix-isolated molecules highlight the matrix-induced perturbations in band position, profiles and broadening and illustrates the need of gas phase measurements for more accurate comparisons with astronomical spectra.[1] Salama, F., Galazutdinov, G., Krelowski, et al. ApJ 728, 154[FS1] (2011).[2] A. Tielens, ApJ 526 Pt 1265–273 (2008),Acknowledgements: This research is supported by the APRA Program of NASA SMD

Displacement cross sections and PKA spectra: tables and applications

International Nuclear Information System (INIS)

Doran, D.G.; Graves, N.J.

1976-12-01

Damage energy cross sections to 20 MeV are given for aluminum, vanadium, chromium, iron, nickel, copper, zirconium, niobium, molybdenum, tantalum, tungsten, lead, and 18Cr10Ni stainless steel. They are based on ENDF/B-IV nuclear data and the Lindhard energy partition model. Primary knockon atom (PKA) spectra are given for aluminum, iron, niobium, tantalum, and lead for neutron energies up to 15 MeV at approximately one-quarter lethargy intervals. The contributions of various reactions to both the displacement cross sections (taken to be proportional to the damage energy cross sections) and the PKA spectra are presented graphically. Spectral-averaged values of the displacement cross sections are given for several spectra, including approximate maps for the Experimental Breeder Reactor-II (EBR-II) and several positions in the Fast Test Reactor (FTR). Flux values are included to permit estimation of displacement rates. Graphs show integral PKA spectra for the five metals listed above for neutron spectra corresponding to locations in the EBR-II, the High Flux Isotope Reactor (HFIR), and a conceptual fusion reactor (UWMAK-I). Detailed calculations are given only for cases not previously documented. Uncertainty estimates are included

Status and problems of multiply ionized atom spectroscopy

International Nuclear Information System (INIS)

Kononov, Eh.Ya.; Ryabtsev, A.N.

1984-01-01

Principal directions of investigations associated with identification of spectral lines and with determination of energy structure of high multiplicity ions are analyzed. The considered part of atomic spectroscopy is developed both in the direction of obtaining high multiplicity ion spectra and interpretation of spectral details associated with excitation conditions and in the direction of detailed study on compound energy structures of electron shells. Spectroscopy with fast ion beams is widely developed. Accumulated atomic data, developed methods of atomic calculations and improvement of observation technique permit to realize complex spectroscopic diagnostics in astrophysics and hot plasma physics

International bulletin on atomic and molecular data for fusion. No. 35

International Nuclear Information System (INIS)

Smith, J.J.

1987-05-01

The bulletin provides information on atomic and molecular data for fusion research. In Part I the indexed papers are listed separately for structure and spectra, atomic and molecular collisions, and surface effects. Part II contains all the bibliographic data for both indexed and non-indexed references (536 references). An author index is included

The Infrared Spectra of Polycyclic Aromatic Hydrocarbons with Excess Peripheral H Atoms (H(sub n)-PAHs) and their Relation to the 3.4 and 6.9 Micrometer PAH Emission Features

Science.gov (United States)

Sandford, Scott A.; Bernstein, Max P.; Materese, Christopher K.

2013-01-01

A population of polycyclic aromatic hydrocarbons (PAHs) and related materials are thought to be responsible for the family of infrared emission features that are seen towards a wide variety of astrophysical environments. A potentially important subclass of these materials are polycyclic aromatic hydrocarbons whose edges contain excess H atoms (H(sub n)-PAHs). While it has been suggested that this type of compound may be present in the interstellar population, it has been difficult to properly assess this possibility because of a lack of suitable infrared laboratory spectra to assist with analysis of the astronomical data. We present the 4000-500 cm(exp -1) (2.5-20 micrometers) infrared spectra of 23 H(sub n)-PAHs and related molecules isolated in argon matrices, under conditions suitable for use in the interpretation of astronomical data. The spectra of molecules with mixed aromatic and aliphatic domains show unique characteristics that distinguish them from their fully aromatic PAH equivalents. We discuss the changes to the spectra of these types of molecules as they transition from fully aromatic to fully aliphatic forms. The implications for the interpretation of astronomical spectra are discussed with specific emphasis on the 3.4 and 6.9 micrometer features. Laboratory data is compared with emission spectra from IRAS 21282+5050, an object with normal PAH emission features, in addition to IRAS 22272+5435 and IRAS 0496+3429, two protoplanetary nebulae with abnormally large 3.4 micrometer features. We show that 'normal' PAH emission objects contain relatively few H(sub n)-PAHs in their emitter populations, but less evolved protoplanetary nebulae may contain significant abundances of these molecules.

CHARGE-TRANSFER SATELLITES AND MULTIPLET SPLITTING IN X-RAY PHOTOEMISSION SPECTRA OF LATE TRANSITION-METAL HALIDES

NARCIS (Netherlands)

OKADA, K; KOTANI, A; THOLE, BT

1992-01-01

Core-level X-ray photoemission spectra (XPS) are calculated for Ni and Co dihalides with an MX6 cluster model (M = Ni, Co; X = F, Cl, Br), where intra-atomic multiplet coupling as well as covalency mixing is taken into account. The effects of the intra-atomic configuration interaction between

Dependence of EIA spectra on mutual coherence between coupling and probe fields in Cs atomic vapors

Energy Technology Data Exchange (ETDEWEB)

Kwon, Mi Rang; Kim, Kyoung Dae; Park, Hyun Deok; Kim, Jung Bog [Korea National University of Education, Chungwon (Korea, Republic of); Moon, Han Seb [Korea Research Institute of the Standards and Science, Taejon (Korea, Republic of)

2002-03-01

We observed the dependence of EIA spectra on the mutual coherence between the coupling and the probe fields in the D{sub 2}F{sub 9} = 4 {r_reversible} F{sub e} = 5 transition of Cs vapors at room temperature where the coupling and the probe fields were made from one laser source or two independent laser sources. By using one source having a high mutual coherence, we found EIA spectra linewidths much narrower than 0.1 {gamma} on the weak coupling field and the transparent spectra with linewidths narrower than 1 MHz within subnatural absorption on the strong coupling field. On the other hand, where the two sources which were nearly incoherent with each other were used, the absorption profiles showed the same dependence on the coupling power as the spectra for the one source, but their linewidths were broad, on the order of the natural linewidth.

MID-INFRARED ATOMIC FINE-STRUCTURE EMISSION-LINE SPECTRA OF LUMINOUS INFRARED GALAXIES: SPITZER/IRS SPECTRA OF THE GOALS SAMPLE

Energy Technology Data Exchange (ETDEWEB)

Inami, H. [National Optical Astronomy Observatory, Tucson, AZ 85719 (United States); Armus, L.; Stierwalt, S.; Díaz-Santos, T.; Surace, J.; Howell, J.; Marshall, J. [Spitzer Science Center, California Institute of Technology, CA 91125 (United States); Charmandaris, V. [Department of Physics and Institute of Theoretical and Computational Physics, University of Crete, GR-71003 Heraklion (Greece); Groves, B. [Max Planck Institute for Astronomy, Königstuhl 17, D-69117 Heidelberg (Germany); Kewley, L. [Research School of Astronomy and Astrophysics, The Australian National University, Cotter Road, Weston Creek, ACT 2611 (Australia); Petric, A. [Department of Astronomy, California Institute of Technology, MS 320-47, Pasadena, CA 91125 (United States); Rich, J. [The Observatories, Carnegie Institute of Washington, 813 Santa Barbara Street, Pasadena, CA 91101 (United States); Haan, S. [CSIRO Astronomy and Space Science, Marsfield, NSW 2122 (Australia); Evans, A. S. [Department of Astronomy, University of Virginia, P.O. Box 400325, Charlottesville, VA 22904 (United States); Mazzarella, J.; Lord, S. [Infrared Processing and Analysis Center, MS 100-22, California Institute of Technology, Pasadena, CA 91125 (United States); Appleton, P. [NASA Herschel Science Center, 770 South Wilson Avenue, Pasadena, CA 91125 (United States); Spoon, H. [Astronomy Department, Cornell University, Ithaca, NY 14853 (United States); Frayer, D. [National Radio Astronomy Observatory, P.O. Box 2, Green Bank, WV 24944 (United States); Matsuhara, H., E-mail: inami@noao.edu [Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency (Japan); and others

2013-11-10

We present the data and our analysis of mid-infrared atomic fine-structure emission lines detected in Spitzer/Infrared Spectrograph high-resolution spectra of 202 local Luminous Infrared Galaxies (LIRGs) observed as part of the Great Observatories All-sky LIRG Survey (GOALS). We readily detect emission lines of [S IV], [Ne II], [Ne V], [Ne III], [S III]{sub 18.7{sub μm}}, [O IV], [Fe II], [S III]{sub 33.5{sub μm}}, and [Si II]. More than 75% of these galaxies are classified as starburst-dominated sources in the mid-infrared, based on the [Ne V]/[Ne II] line flux ratios and equivalent width of the 6.2 μm polycyclic aromatic hydrocarbon feature. We compare ratios of the emission-line fluxes to those predicted from stellar photo-ionization and shock-ionization models to constrain the physical and chemical properties of the gas in the starburst LIRG nuclei. Comparing the [S IV]/[Ne II] and [Ne III]/[Ne II] line ratios to the Starburst99-Mappings III models with an instantaneous burst history, the emission-line ratios suggest that the nuclear starbursts in our LIRGs have ages of 1-4.5 Myr, metallicities of 1-2 Z{sub ☉}, and ionization parameters of 2-8 × 10{sup 7} cm s{sup –1}. Based on the [S III]{sub 33.5{sub μm}}/[S III]{sub 18.7{sub μm}} ratios, the electron density in LIRG nuclei is typically one to a few hundred cm{sup –3}, with a median electron density of ∼300 cm{sup –3}, for those sources above the low density limit for these lines. We also find that strong shocks are likely present in 10 starburst-dominated sources of our sample. A significant fraction of the GOALS sources (80) have resolved neon emission-line profiles (FWHM ≥600 km s{sup –1}) and five show clear differences in the velocities of the [Ne III] or [Ne V] emission lines, relative to [Ne II], of more than 200 km s{sup –1}. Furthermore, six starburst and five active galactic nucleus dominated LIRGs show a clear trend of increasing line width with ionization potential

Atomic and molecular spectroscopy basic concepts and applications

CERN Document Server

Kakkar, Rita

2015-01-01

Spectroscopy is the study of electromagnetic radiation and its interaction with solid, liquid, gas and plasma. It is one of the widely used analytical techniques to study the structure of atoms and molecules. The technique is also employed to obtain information about atoms and molecules as a result of their distinctive spectra. The fast-spreading field of spectroscopic applications has made a noteworthy influence on many disciplines, including energy research, chemical processing, environmental protection and medicine. This book aims to introduce students to the topic of spectroscopy. The author has avoided the mathematical aspects of the subject as far as possible; they appear in the text only when inevitable. Including topics such as time-dependent perturbation theory, laser action and applications of Group Theory in interpretation of spectra, the book offers a detailed coverage of the basic concepts and applications of spectroscopy.

Continuous magnetic trapping of laser cooled atoms

International Nuclear Information System (INIS)

Bagnato, V.S.; Lafyatis, G.; Martin, A.G.; Raab, E.L.; Landry, J.; Ahmad-Bitar, R.N.; Pritchard, D.E.

1987-01-01

The authors present here initial results of the deceleration of a thermal atomic beam from -- 1000 to -- 100 m/s. The experiment was conducted in the 1.4-m long vertical superconducting solenoid which produced the slowing field. The fluorescence of the slowed atomic beam has been studied as a function of laser frequency. Figure 2 is a 12-GHz scan showing the fluorescence at a position 150 cm from the beginning of the solenoid. The wide peak corresponds to unslowed atoms with generally the initial velocity distribution. The second, narrower, peak corresponds to slowed atoms with a velocity of -- 150 m/s. Similar spectra have been obtained for various positions along the magnetic slower and trap. These data should allow better understanding of the cooling process and will be compared to computer models

Relativistic many-body theory of atomic structures

International Nuclear Information System (INIS)

Cheng, K.T.

1983-01-01

The main objective of this program is to improve our understanding of the effect of relativity and electron correlations on atomic processes. Current efforts include hyperfine structure (hfs) studies using the multiconfiguration Dirac-Fock (MCDF) technique. Atomic hfs are known to be sensitive to relativity and electron correlations, and provide important tests of relativistic atomic many-body theories. Preliminary results on the hfs of the 4f 12 3 H ground state of 68 Er 167 are shown and are in good agreement with experiment. This shows that the MCDF technique can be an efficient and powerful method for atomic hfs studies. Further tests of this method are in progress. We are also studying the absorption spectra for Xe-like ions in the region of 4d → nf, epsilonf transitions

Highly Dense Isolated Metal Atom Catalytic Sites

DEFF Research Database (Denmark)

Chen, Yaxin; Kasama, Takeshi; Huang, Zhiwei

2015-01-01

-ray diffraction. A combination of electron microscopy images with X-ray absorption spectra demonstrated that the silver atoms were anchored on five-fold oxygen-terminated cavities on the surface of the support to form highly dense isolated metal active sites, leading to excellent reactivity in catalytic oxidation......Atomically dispersed noble-metal catalysts with highly dense active sites are promising materials with which to maximise metal efficiency and to enhance catalytic performance; however, their fabrication remains challenging because metal atoms are prone to sintering, especially at a high metal...... loading. A dynamic process of formation of isolated metal atom catalytic sites on the surface of the support, which was achieved starting from silver nanoparticles by using a thermal surface-mediated diffusion method, was observed directly by using in situ electron microscopy and in situ synchrotron X...

Energy Levels and Spectral Lines of Li Atoms in White Dwarf Strength Magnetic Fields

Science.gov (United States)

Zhao, L. B.

2018-04-01

A theoretical approach based on B-splines has been developed to calculate atomic structures and discrete spectra of Li atoms in a strong magnetic field typical of magnetic white dwarf stars. Energy levels are presented for 20 electronic states with the symmetries 20+, 20‑, 2(‑1)+, 2(‑1)‑, and 2(‑2)+. The magnetic field strengths involved range from 0 to 2350 MG. The wavelengths and oscillator strengths for the electric dipole transitions relevant to these magnetized atomic states are reported. The current results are compared to the limited theoretical data in the literature. A good agreement has been found for the lower energy levels, but a significant discrepancy is clearly visible for the higher energy levels. The existing discrepancies of the wavelengths and oscillator strengths are also discussed. Our investigation shows that the spectrum data of magnetized Li atoms previously published are obviously far from meeting requirements of analyzing discrete atomic spectra of magnetic white dwarfs with lithium atmospheres.

Atomic character of the 4d-absorption of Ce metal

International Nuclear Information System (INIS)

Wolff, H.W.; Bruhn, R.; Radler, K.; Sonntag, B.

1976-08-01

The photoabsorption of atomic Ce has been determined in the energy range from 100 eV to 150 eV. Except for very small deviations, the 4d-spectra of atomic and mettalic Ce are identical. The resonances near the 4d-threshold are ascribed to 4d 10 4f → 4d 9 4f 2 transitions. (orig.) [de

Calculation of β-ray spectra. Odd-odd nuclei

International Nuclear Information System (INIS)

Tachibana, Takahiro

1996-01-01

In order to study β-ray of atomic nucleus, it is natural to consider β-ray data fundamental and important. In a recent experiment, Rudstam measured β-ray spectra from short term nuclear fission product species in 1990. It is an important check point in theoretical study on β-ray to investigate if these experimental data can be reproduced by any theoretical calculation. As there are several spectrum studies of β-ray through decay heat for its various properties due to the general theory of the β-decay, little descriptions can be found. In even such studies, spectra under high excitation state of daughter species difficult to measure and apt to short experimental results were treated with combination spectra composed of experimental and calculated values such as substitution of a part of the general theory with calculated value. In this paper, the β spectra supposed by only the general theory was reported without using such data combination in order to confirm effectiveness of the theory. In particular, this report was described mainly on the results using recent modification of odd-odd nucleus species. (G.K.)

Calculation of {beta}-ray spectra. Odd-odd nuclei

Energy Technology Data Exchange (ETDEWEB)

Tachibana, Takahiro [Waseda Univ., Tokyo (Japan). Advanced Research Center for Science and Engineering

1996-05-01

In order to study {beta}-ray of atomic nucleus, it is natural to consider {beta}-ray data fundamental and important. In a recent experiment, Rudstam measured {beta}-ray spectra from short term nuclear fission product species in 1990. It is an important check point in theoretical study on {beta}-ray to investigate if these experimental data can be reproduced by any theoretical calculation. As there are several spectrum studies of {beta}-ray through decay heat for its various properties due to the general theory of the {beta}-decay, little descriptions can be found. In even such studies, spectra under high excitation state of daughter species difficult to measure and apt to short experimental results were treated with combination spectra composed of experimental and calculated values such as substitution of a part of the general theory with calculated value. In this paper, the {beta} spectra supposed by only the general theory was reported without using such data combination in order to confirm effectiveness of the theory. In particular, this report was described mainly on the results using recent modification of odd-odd nucleus species. (G.K.)

Electron spectra resulting from autoionization in low-energy Li+ + He collisions

International Nuclear Information System (INIS)

Yagishita, A.; Wakiya, K.; Takayanagi, T.; Suzuki, H.; Koike, F.

1979-09-01

Spectra of electrons ejected from doubly excited states of helium have been extensively measured at several observation angles fro impact with lithium ions at energies lower than 5 KeV. ''Molecular-autoionization'' spectra have been found at forward observation angles, and analyzed in terms of the Gerber-Niehaus theory with modification. The spectral shapes of atomic-autoionization peaks have been discussed in relation to both the Barker-Berry effect and the Doppler effect. Excitation cross sections of autoionizing states have been determined by a new method that uses simultaneous impact of ions and electrons. (author)

International Bulletin on Atomic and Molecular Data for Fusion. No. 36

International Nuclear Information System (INIS)

Smith, J.J.

1987-10-01

The bulletin provides information on atomic and molecular data relevant for fusion research. In Part I the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part II contains all the bibliographic data for both the indexed and non-indexed references (555 references). An author index is included

International bulletin on atomic and molecular data for fusion. No. 39

International Nuclear Information System (INIS)

Smith, J.J.

1989-07-01

The Bulletin provides information on atomic and molecular data relevant for fusion research. In part I the indexed papers are listed separately for structure and spectra, atomic and molecular collisions, and surface interactions. Part II contains all the bibliographic data for both the indexed and non-indexed references (514 references). An author index is included

International bulletin on atomic and molecular data for fusion. No. 38

International Nuclear Information System (INIS)

Smith, J.J.

1989-01-01

The Bulletin provides information on atomic and molecular data relevant for fusion research. In Part I the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part II contains all the bibliographic data for both the indexed and non-indexed references (654 references). An author index is included

Resonance Fluorescence from an Artificial Atom in Squeezed Vacuum

Directory of Open Access Journals (Sweden)

D. M. Toyli

2016-07-01

Full Text Available We present an experimental realization of resonance fluorescence in squeezed vacuum. We strongly couple microwave-frequency squeezed light to a superconducting artificial atom and detect the resulting fluorescence with high resolution enabled by a broadband traveling-wave parametric amplifier. We investigate the fluorescence spectra in the weak and strong driving regimes, observing up to 3.1 dB of reduction of the fluorescence linewidth below the ordinary vacuum level and a dramatic dependence of the Mollow triplet spectrum on the relative phase of the driving and squeezed vacuum fields. Our results are in excellent agreement with predictions for spectra produced by a two-level atom in squeezed vacuum [Phys. Rev. Lett. 58, 2539 (1987], demonstrating that resonance fluorescence offers a resource-efficient means to characterize squeezing in cryogenic environments.

Infrared and Raman spectra, DFT-calculations and spectral assignments of germacyclohexane

Energy Technology Data Exchange (ETDEWEB)

Aleksa, V., E-mail: valdemaras.aleksa@ff.vu.lt; Ozerenskis, D.; Pucetaite, M.; Sablinskas, V. [Faculty of Physics, Vilnius University, Sauletekio av. 9, block 3, Vilnius, LT-10222 (Lithuania); Cotter, C.; Guirgis, G. A. [Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States)

2015-03-30

Raman spectra of germacyclohexane in liquid and solid states were recorded and depolarization data obtained. Infrared absorption spectra of the vapor and liquid have been studied. The wavenumbers of the vibrational modes were derived in the harmonic and anharmonic approximation in B3LYP/ccpVTZ calculations. According to the calculations, germacyclohexane exists in the stable chair conformation, whereas a possible twist form should have more than 15 kJ·mol{sup -1} higher enthalpy of formation what makes this conformer experimentally not observable. The 27 A' and 21 A'' fundamentals were assigned on the basis of the calculations and infrared and Raman band intensities, contours of gas phase infrared spectral bands and Raman depolarization measurements. An average discrepancy of ca. 0.77 % was found between the observed and the calculated anharmonic wavenumbers for the 48 modes. Substitution of carbon atom with Ge atom in the cyclohexane ring is reasoning flattening of the ring.

Bremsstrahlung spectra for Al, Cs, and Au atoms in high-temperature, high-density plasmas

International Nuclear Information System (INIS)

Kim, L.; Pratt, R.H.; Tseng, H.K.

1985-01-01

Results are presented from a numerical calculation for the bremsstrahlung spectrum and Gaunt factors of Al, Cs, and Au atoms in high-temperature (-T), high-density (-rho) plasmas. Plasma temperatures kT = 0.1 and 1.0 keV and plasma densities rho = rho 0 (the normal solid density) and rho = 100rho 0 are considered. This allows us to determine the generality and identify the origins of features which we had previously identified in calculations for Cs. We also now present results for the total energy loss of an electron in such a plasma. We use a relativistic multipole code which treats the bremsstrahlung process as a single-electron transition in a static screened central potential. We take for the static potential corresponding to an atom in a hot dense plasma the finite-temperature, finite-density Thomas-Fermi model. This approach corresponds to an average atom in local thermodynamic equilibrium. In comparison to isolated-neutral-atom results we observe general suppression of cross sections and a particular suppression in the tip region of the spectrum. Within this model, both superscreening and shape resonances are found in the circumstances of extreme density. At more normal densities and except for the soft-photon end, the spectrum at these energies for an atom in a hot plasma (characterized by an average degree of ionization) can be well represented by the spectrum of the corresponding isolated ion, which has a similar potential shape at the distances which characterize the process

ANA - a program for evaluation of gamma spectra from environmental samples

International Nuclear Information System (INIS)

Mishev, P.

1993-01-01

The program aims at for evaluation of gamma spectra, collected in different multichannel analyzers. It provides file format conversion from most popular file spectra formats. The program includes: spectra visualization; energy and shape calibration; efficiency calibration; automatic peak search; resolving of multiplets and peak calculations, based on program KATOK; isotope library; isotope identification and activity calculations. Three types of efficiency calibrations are possible: spline approximation; two branches logarithmic approximation; and polynomial approximation based on orthonormal polynomials. The suggestions of the International Atomic Energy Agency were taken into account in development of the algorithms. The program allows batch spectra processing appropriate for routine tasks and user controlled evaluations. Calculations of lower detection limits of some user defined isotopes are also possible. The program calculates precisely the statistical uncertainties of the final results. The error sources taken into account are: standard source activity errors, efficiency approximation errors and current measurement errors. (author)

Measurement and calculation of characteristic prompt gamma ray spectra emitted during proton irradiation

Energy Technology Data Exchange (ETDEWEB)

Polf, J C; Peterson, S; Beddar, S [M D Anderson Cancer Center, Univeristy of Texas, Houston, TX 77030 (United States); McCleskey, M; Roeder, B T; Spiridon, A; Trache, L [Cyclotron Institute, Texas A and M University, College Station, TX 77843 (United States)], E-mail: jcpolf@mdanderson.org

2009-11-21

In this paper, we present results of initial measurements and calculations of prompt gamma ray spectra (produced by proton-nucleus interactions) emitted from tissue equivalent phantoms during irradiations with proton beams. Measurements of prompt gamma ray spectra were made using a high-purity germanium detector shielded either with lead (passive shielding), or a Compton suppression system (active shielding). Calculations of the spectra were performed using a model of both the passive and active shielding experimental setups developed using the Geant4 Monte Carlo toolkit. From the measured spectra it was shown that it is possible to distinguish the characteristic emission lines from the major elemental constituent atoms (C, O, Ca) in the irradiated phantoms during delivery of proton doses similar to those delivered during patient treatment. Also, the Monte Carlo spectra were found to be in very good agreement with the measured spectra providing an initial validation of our model for use in further studies of prompt gamma ray emission during proton therapy. (note)

Single-resonance optical pumping spectroscopy and application in dressed-state measurement with atomic vapor cell at room temperature.

Science.gov (United States)

Liang, Qiangbing; Yang, Baodong; Zhang, Tiancai; Wang, Junmin

2010-06-21

By monitoring the transmission of probe laser beam (also served as coupling laser beam) which is locked to a cycling hyperfine transition of cesium D(2) line, while pumping laser is scanned across cesium D(1) or D(2) lines, the single-resonance optical pumping (SROP) spectra are obtained with atomic vapor cell. The SROP spectra indicate the variation of the zero-velocity atoms population of one hyperfine fold of ground state, which is optically pumped into another hyperfine fold of ground state by pumping laser. With the virtue of Doppler-free linewidth, high signal-to-noise ratio (SNR), flat background and elimination of crossover resonance lines (CRLs), the SROP spectra with atomic vapor cell around room temperature can be employed to measure dressed-state splitting of ground state, which is normally detected with laser-cooled atomic sample only, even if the dressed-state splitting is much smaller than the Doppler-broaden linewidth at room temperature.

Electron structure of atoms in laser plasma: The Debye shielding model

International Nuclear Information System (INIS)

Sako, Tokuei; Okutsu, Hiroshi; Yamanouchi, Kaoru

2005-01-01

The electronic structure and the energy spectra of multielectron atoms in laser plasmas are examined by the Debye shielding model. The effect of the plasma environment on the electrons bound in an atom is taken into account by introducing the screened Coulomb-type potentials into the electronic Hamiltonian of an atom in place of the standard nuclear attraction and electron repulsion potentials. The capabilities of this new Hamiltonian are demonstrated for He and Li in laser plasmas. (author)

International bulletin on atomic and molecular data for fusion. No. 63

International Nuclear Information System (INIS)

Humbert, D.; Bannister, M.E.; Bretagne, J.; Fuhr, J.

2004-10-01

This bulletin comprises updated atomic and molecular data for fusion. It contains four parts. In part one the Atomic and Molecular Data Information System (AMDIS) of the IAEA is presented. In part two, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions, and surface interactions. Part three contains the bibliographic data for both indexed and and non-indexed references. The author index (part four) refers to the bibliographic references contained in part three

Hydrogen atom transfer reactions in thiophenol: photogeneration of two new thione isomers.

Science.gov (United States)

Reva, Igor; Nowak, Maciej J; Lapinski, Leszek; Fausto, Rui

2015-02-21

Photoisomerization reactions of monomeric thiophenol have been investigated for the compound isolated in low-temperature argon matrices. The initial thiophenol population consists exclusively of the thermodynamically most stable thiol form. Phototransformations were induced by irradiation of the matrices with narrowband tunable UV light. Irradiation at λ > 290 nm did not induce any changes in isolated thiophenol molecules. Upon irradiation at 290-285 nm, the initial thiol form of thiophenol converted into its thione isomer, cyclohexa-2,4-diene-1-thione. This conversion occurs by transfer of an H atom from the SH group to a carbon atom at the ortho position of the ring. Subsequent irradiation at longer wavelengths (300-427 nm) demonstrated that this UV-induced hydrogen-atom transfer is photoreversible. Moreover, upon irradiation at 400-425 nm, the cyclohexa-2,4-diene-1-thione product converts, by transfer of a hydrogen atom from the ortho to para position, into another thione isomer, cyclohexa-2,5-diene-1-thione. The latter thione isomer is also photoreactive and is consumed if irradiated at λ atom-transfer isomerization reactions dominate the unimolecular photochemistry of thiophenol confined in a solid argon matrix. A set of low-intensity infrared bands, observed in the spectra of UV irradiated thiophenol, indicates the presence of a phenylthiyl radical with an H- atom detached from the SH group. Alongside the H-atom-transfer and H-atom-detachment processes, the ring-opening photoreaction occurred in cyclohexa-2,4-diene-1-thione by the cleavage of the C-C bond at the alpha position with respect to the thiocarbonyl C[double bond, length as m-dash]S group. The resulting open-ring conjugated thioketene adopts several isomeric forms, differing by orientations around single and double bonds. The species photogenerated upon UV irradiation of thiophenol were identified by comparison of their experimental infrared spectra with the spectra theoretically calculated for

Laser-Assisted Atom Probe Tomography of Deformed Minerals: A Zircon Case Study.

Science.gov (United States)

La Fontaine, Alexandre; Piazolo, Sandra; Trimby, Patrick; Yang, Limei; Cairney, Julie M

2017-04-01

The application of atom probe tomography to the study of minerals is a rapidly growing area. Picosecond-pulsed, ultraviolet laser (UV-355 nm) assisted atom probe tomography has been used to analyze trace element mobility within dislocations and low-angle boundaries in plastically deformed specimens of the nonconductive mineral zircon (ZrSiO4), a key material to date the earth's geological events. Here we discuss important experimental aspects inherent in the atom probe tomography investigation of this important mineral, providing insights into the challenges in atom probe tomography characterization of minerals as a whole. We studied the influence of atom probe tomography analysis parameters on features of the mass spectra, such as the thermal tail, as well as the overall data quality. Three zircon samples with different uranium and lead content were analyzed, and particular attention was paid to ion identification in the mass spectra and detection limits of the key trace elements, lead and uranium. We also discuss the correlative use of electron backscattered diffraction in a scanning electron microscope to map the deformation in the zircon grains, and the combined use of transmission Kikuchi diffraction and focused ion beam sample preparation to assist preparation of the final atom probe tip.

Report on atomic structure research 1961-1990

International Nuclear Information System (INIS)

Fawcett, B.C.

1990-07-01

This report documents the atomic-structure research carried out during the period 1961-90. The contributions are in two main areas. The first comprises original line classifications of spectra of highly ionized atoms including identifications of a major proportion of newly observed lines in the solar far ultraviolet and soft X-ray spectrum. The second consists of theoretical calculations of atomic data such as oscillator strengths, wavelengths, energy levels and their composition. These were calculated with advanced atomic-structure codes and cover most solar abundant ions. A new method was applied to collision calculations. Research in this field, presently conducted at Rutherford Appleton Laboratory (RAL), was initiated in the United Kingdom Atomic Energy Authority (UKAEA) at Harwell in 1960. It continued under the UKAEA at Culham Laboratory in 1962 and until 1986 when staff were taken over by Science and Engineering Research Council (SERC) and later transferred to RAL in 1981. (author)

International bulletin on atomic and molecular data for fusion. No. 59

International Nuclear Information System (INIS)

Stephens, J.A.; Bannister, M.E.; Fuhr, J.; Gilbody, H.B.

2001-03-01

The International Bulletin on Atomic and Molecular Data for Fusion is prepared by the Atomic and Molecular Data Unit of the International Atomic Energy Agency. It is distributed free of charge by the IAEA to assist in the development of fusion research and technology. In part 1, the Atomic and Molecular Data Information System (AMDIS) is presented. In Part 2, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Finally, the Author Index (part 4) refers to the bibliographic references contained in part 3

International bulletin on atomic and molecular data for fusion. No. 58

International Nuclear Information System (INIS)

Stephens, J.; Bannister, M.E.; Fuhr, J.; Gilbody, H.B.

2000-06-01

The International Bulletin on Atomic and Molecular Data for Fusion is prepared by the Atomic and Molecular Data Unit of the International Atomic Energy Agency. It is distributed free of charge by the IAEA to assist in the development of fusion research and technology. In part 1, the Atomic and Molecular Data Information System (AMDIS) is presented. In Part 2, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Finally, the Author Index (part 4) refers to the bibliographic references contained in part 3

Benchmarking statistical averaging of spectra with HULLAC

Science.gov (United States)

Klapisch, Marcel; Busquet, Michel

2008-11-01

Knowledge of radiative properties of hot plasmas is important for ICF, astrophysics, etc When mid-Z or high-Z elements are present, the spectra are so complex that one commonly uses statistically averaged description of atomic systems [1]. In a recent experiment on Fe[2], performed under controlled conditions, high resolution transmission spectra were obtained. The new version of HULLAC [3] allows the use of the same model with different levels of details/averaging. We will take advantage of this feature to check the effect of averaging with comparison with experiment. [1] A Bar-Shalom, J Oreg, and M Klapisch, J. Quant. Spectros. Rad. Transf. 65, 43 (2000). [2] J. E. Bailey, G. A. Rochau, C. A. Iglesias et al., Phys. Rev. Lett. 99, 265002-4 (2007). [3]. M. Klapisch, M. Busquet, and A. Bar-Shalom, AIP Conference Proceedings 926, 206-15 (2007).

Classical Monopoles: Newton, NUT-space, gravomagnetic lensing and atomic spectra

OpenAIRE

Lynden-Bell, Donald; Nouri-Zonoz, Mohammad

1996-01-01

Stimulated by a scholium in Newton's Principia we find some beautiful results in classical mechanics which can be interpreted in terms of the orbits in the field of a mass endowed with a gravomagnetic monopole. All the orbits lie on cones! When the cones are slit open and flattened the orbits are exactly the ellipses and hyperbolae that one would have obtained without the gravomagnetic monopole. The beauty and simplicity of these results has led us to explore the similar problems in Atomic Ph...

Determination of the fast neutrons spectra by the Elastic scattering method (n, p)

International Nuclear Information System (INIS)

Elizalde D, J.

1973-01-01

This work consists in determining the fast neutron spectra emitted by a Pu-Be isotopic source. The implemented technique is based in the spectrometry (n, p). This consists in making to fall on a fast neutrons beams (polyenergetic) over a thin film of hydrogenated material, detecting the spectra of emitted protons at a fix angle. The polyethylene film and the used solid state detector are inside of a vacuum chamber. The detector is placed at 30 degree with respect to direction of the incident neutrons beam. The protons spectra is stored in a multichannel. the energy is obtained with the prior calibration of the system. The data processing involves the transformation of the protons spectra observed at the falling on neutrons spectra over the film. The energy of the neutrons is related with that of the protons, according to the collision kinematical equations. The cross section of elastic collision of the neutrons with the hydrogen atoms is obtained from literature. Applying these relations to the observed spectra it is obtained the falling on neutron spectra over the film. (Author)

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

Quantum chaos in ultracold collisions of gas-phase erbium atoms.

Science.gov (United States)

Frisch, Albert; Mark, Michael; Aikawa, Kiyotaka; Ferlaino, Francesca; Bohn, John L; Makrides, Constantinos; Petrov, Alexander; Kotochigova, Svetlana

2014-03-27

Atomic and molecular samples reduced to temperatures below one microkelvin, yet still in the gas phase, afford unprecedented energy resolution in probing and manipulating the interactions between their constituent particles. As a result of this resolution, atoms can be made to scatter resonantly on demand, through the precise control of a magnetic field. For simple atoms, such as alkalis, scattering resonances are extremely well characterized. However, ultracold physics is now poised to enter a new regime, where much more complex species can be cooled and studied, including magnetic lanthanide atoms and even molecules. For molecules, it has been speculated that a dense set of resonances in ultracold collision cross-sections will probably exhibit essentially random fluctuations, much as the observed energy spectra of nuclear scattering do. According to the Bohigas-Giannoni-Schmit conjecture, such fluctuations would imply chaotic dynamics of the underlying classical motion driving the collision. This would necessitate new ways of looking at the fundamental interactions in ultracold atomic and molecular systems, as well as perhaps new chaos-driven states of ultracold matter. Here we describe the experimental demonstration that random spectra are indeed found at ultralow temperatures. In the experiment, an ultracold gas of erbium atoms is shown to exhibit many Fano-Feshbach resonances, of the order of three per gauss for bosons. Analysis of their statistics verifies that their distribution of nearest-neighbour spacings is what one would expect from random matrix theory. The density and statistics of these resonances are explained by fully quantum mechanical scattering calculations that locate their origin in the anisotropy of the atoms' potential energy surface. Our results therefore reveal chaotic behaviour in the native interaction between ultracold atoms.

Diffraction structures in delta electron spectra emitted in heavy-ion atom collisions

International Nuclear Information System (INIS)

Liao, C.; Bhalla, C.; Shingal, R.; Schmidt-Boecking, H.; Shinpaugh, J.; Wolf, W.; Wolf, H.

1992-01-01

We have measured doubly differential cross sections DDCS for projectiles between F and Au and find evidence for strong diffraction structure in the Binary Encounter region of the emitted electron spectra for Au(Z=79), I(Z=53) and Cu(Z=29) projectiles, however not for F projectiles in the collision energy range between 0.2 and 0.5 MeV/u. (orig.)

Beta-energy averaging and beta spectra

International Nuclear Information System (INIS)

Stamatelatos, M.G.; England, T.R.

1976-07-01

A simple yet highly accurate method for approximately calculating spectrum-averaged beta energies and beta spectra for radioactive nuclei is presented. This method should prove useful for users who wish to obtain accurate answers without complicated calculations of Fermi functions, complex gamma functions, and time-consuming numerical integrations as required by the more exact theoretical expressions. Therefore, this method should be a good time-saving alternative for investigators who need to make calculations involving large numbers of nuclei (e.g., fission products) as well as for occasional users interested in restricted number of nuclides. The average beta-energy values calculated by this method differ from those calculated by ''exact'' methods by no more than 1 percent for nuclides with atomic numbers in the 20 to 100 range and which emit betas of energies up to approximately 8 MeV. These include all fission products and the actinides. The beta-energy spectra calculated by the present method are also of the same quality

CO 2 laser photoacoustic spectra and vibrational modes of heroin ...

Indian Academy of Sciences (India)

Heroin, morphine and narcotine are very large molecules having 50, 40 and 53 atoms respectively. Moderately high resolution photoacoustic (PA) spectra have been recorded in 9.6 m and 10.6 m regions of CO2 laser. It is very difficult to assign the modes of vibrations for PA bands by comparison with conventional low ...

Atomic contributions to the valence band photoelectron spectra of metal-free, iron and manganese phthalocyanines

Energy Technology Data Exchange (ETDEWEB)

Bidermane, I., E-mail: ieva.bidermane@physics.uu.se [Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala (Sweden); Institut des Nanosciences de Paris, UPMC Univ. Paris 06, CNRS UMR 7588, F-75005 Paris (France); Brumboiu, I.E. [Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala (Sweden); Totani, R. [Department of Physical and Chemical Sciences, University of L’Aquila, Via Vetoio, Coppito, I-67010 L’Aquila (Italy); Grazioli, C. [CNR-IOM, Laboratorio TASC, ss. 14 km. 163.5, Basovizza, 34149 Trieste (Italy); Departement of Chemical and Pharmaceutical Sciences, University of Trieste (Italy); Shariati-Nilsson, M.N.; Herper, H.C.; Eriksson, O.; Sanyal, B. [Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala (Sweden); Ressel, B. [University of Nova Gorica, Vipavska Cesta 11c, 5270 Ajdovščina (Slovenia); Simone, M. de [CNR-IOM, Laboratorio TASC, ss. 14 km. 163.5, Basovizza, 34149 Trieste (Italy); Lozzi, L. [Department of Physical and Chemical Sciences, University of L’Aquila, Via Vetoio, Coppito, I-67010 L’Aquila (Italy); Brena, B.; Puglia, C. [Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala (Sweden)

2015-11-15

Highlights: • In detail comparison between the valence band structure of H{sub 2}Pc, FePc and MnPc. • Comparison between the gas phase samples and thin evaporated films on Au (1 1 1). • Detailed analysis of the atomic orbital contributions to the valence band features. • DFT/HSE06 study of the valence band electronic structure of H{sub 2}Pc, FePc and MnPc. - Abstract: The present work reports a photoelectron spectroscopy study of the low-energy region of the valence band of metal-free phthalocyanine (H{sub 2}Pc) compared with those of iron phthalocyanine (FePc) and manganese phthalocyanine (MnPc). We have analysed in detail the atomic orbital composition of the valence band both experimentally, by making use of the variation in photoionization cross-sections with photon energy, and theoretically, by means of density functional theory. The atomic character of the Highest Occupied Molecular Orbital (HOMO), reflected on the outermost valence band binding energy region, is different for MnPc as compared to the other two molecules. The peaks related to the C 2p contributions, result in the HOMO for H{sub 2}Pc and FePc and in the HOMO-1 for MnPc as described by the theoretical predictions, in very good agreement with the experimental results. The DFT simulations, discerning the atomic contribution to the density of states, indicate how the central metal atom interacts with the C and N atoms of the molecule, giving rise to different partial and total density of states for these three Pc molecules.

Resonant photoionization absorption spectra of spherical quantum dots

CERN Document Server

Bondarenko, V

2003-01-01

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

Laboratory Studies of X-ray Spectra Formed by Charge Exchange

Science.gov (United States)

Beiersdorfer, Peter; Ali, R.; Brown, G. V.; Koutroumpa, D.; Kelley, R. L.; Kilbourne, C.; Leutenegger, M. A.; Porter, F.

2013-04-01

Charge exchange between ions and neutral atoms or molecules has been accepted at an important soft producing process in our solar system. By extension, charge exchange may contribute to the X-ray emission of circumstellar material. It may also produce X-ray emission at the boundaries of supernova ejecta and star burst galaxies, or whenever hot plasma collides with neutral matter. X-ray spectra of K-shell and L-shell ions formed by charge exchange have now been studied in a variety of laboratory settings. These experiments have shown several characteristic features of line formation by charge exchange when compared to the X-ray emission produced by electron-impact excitation, e.g., enhancement emission of forbidden lines and of lines from levels with high principal quantum number. They have also shown a dependence on the interaction gas and on the energy of the ion-neutral collision. Moreover, the transfer of multiple electrons is typically preferred, provided the donor molecules or atoms have multiple valence-shell electrons. The laboratory measurements are in qualitative agreement with theory. However, the details of the observed X-ray spectra, especially those recorded with high spectral resolution, can differ substantially from predictions, especially for spectra produced at collision velocities equal to or lower than those found in thermal plasmas or produced with neutral gases other than atomic hydrogen. Puzzling discrepancies can be noted, such as enhanced emission from an upper level with the 'wrong' principal quantum number. Even more puzzling is a recent experiment in which two, co-mixed bare ion species of similar atomic number produce very different Lyman series emission upon charge exchange with a given neutral gas, defying both theoretical predictions and empirical scaling. Laboratory measurements have also shown that some of the characteristic features of charge exchange can be reproduced by radiative electron capture, i.e., by capture of a continuum

Electronic spectra from TDDFT and machine learning in chemical space

International Nuclear Information System (INIS)

Ramakrishnan, Raghunathan; Hartmann, Mia; Tapavicza, Enrico; Lilienfeld, O. Anatole von

2015-01-01

Due to its favorable computational efficiency, time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite inaccurate. We resolve this issue with machine learning models trained on deviations of reference second-order approximate coupled-cluster (CC2) singles and doubles spectra from TDDFT counterparts, or even from DFT gap. We applied this approach to low-lying singlet-singlet vertical electronic spectra of over 20 000 synthetically feasible small organic molecules with up to eight CONF atoms. The prediction errors decay monotonously as a function of training set size. For a training set of 10 000 molecules, CC2 excitation energies can be reproduced to within ±0.1 eV for the remaining molecules. Analysis of our spectral database via chromophore counting suggests that even higher accuracies can be achieved. Based on the evidence collected, we discuss open challenges associated with data-driven modeling of high-lying spectra and transition intensities

Electronic spectra from TDDFT and machine learning in chemical space

Energy Technology Data Exchange (ETDEWEB)

Ramakrishnan, Raghunathan [Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland); Hartmann, Mia; Tapavicza, Enrico, E-mail: Enrico.Tapavicza@csulb.edu [Department of Chemistry and Biochemistry, California State University, 1250 Bellflower Boulevard, Long Beach, California 90840 (United States); Lilienfeld, O. Anatole von, E-mail: anatole.vonlilienfeld@unibas.ch [Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland); Argonne Leadership Computing Facility, Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, Illinois 60439 (United States)

2015-08-28

Due to its favorable computational efficiency, time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite inaccurate. We resolve this issue with machine learning models trained on deviations of reference second-order approximate coupled-cluster (CC2) singles and doubles spectra from TDDFT counterparts, or even from DFT gap. We applied this approach to low-lying singlet-singlet vertical electronic spectra of over 20 000 synthetically feasible small organic molecules with up to eight CONF atoms. The prediction errors decay monotonously as a function of training set size. For a training set of 10 000 molecules, CC2 excitation energies can be reproduced to within ±0.1 eV for the remaining molecules. Analysis of our spectral database via chromophore counting suggests that even higher accuracies can be achieved. Based on the evidence collected, we discuss open challenges associated with data-driven modeling of high-lying spectra and transition intensities.

Direct detection of antihydrogen atoms using a BGO crystal

Energy Technology Data Exchange (ETDEWEB)

Nagata, Y. [Department of Applied Physics, Tokyo University of Agriculture and Technology, 2-24-16 Naka-cho, Koganei-shi, 184-8588 Tokyo (Japan); Atomic Physics Research Unit, RIKEN, 2-1 Hirosawa, Wako-shi, 351-0198 Saitama (Japan); Kuroda, N., E-mail: kuroda@phys.c.u-tokyo.ac.jp [Institute of Physics, University of Tokyo, 3-8-1 Komaba, Meguro-ku, 153-8902 Tokyo (Japan); Atomic Physics Research Unit, RIKEN, 2-1 Hirosawa, Wako-shi, 351-0198 Saitama (Japan); Ohtsuka, M. [Institute of Physics, University of Tokyo, 3-8-1 Komaba, Meguro-ku, 153-8902 Tokyo (Japan); Leali, M.; Lodi-Rizzini, E.; Mascagna, V. [Dipartimento di Ingegneria dell' Informazione, Universitá di Brescia, Brescia 25133 (Italy); Istituto Nazionale di Fisica Nucleare, Gruppo Collegato di Brescia, Brescia 25133 (Italy); Tajima, M.; Torii, H.A. [Institute of Physics, University of Tokyo, 3-8-1 Komaba, Meguro-ku, 153-8902 Tokyo (Japan); Atomic Physics Research Unit, RIKEN, 2-1 Hirosawa, Wako-shi, 351-0198 Saitama (Japan); Zurlo, N. [Dipartimento di Ingegneria dell' Informazione, Universitá di Brescia, Brescia 25133 (Italy); Istituto Nazionale di Fisica Nucleare, Gruppo Collegato di Brescia, Brescia 25133 (Italy); Matsuda, Y. [Institute of Physics, University of Tokyo, 3-8-1 Komaba, Meguro-ku, 153-8902 Tokyo (Japan); Atomic Physics Research Unit, RIKEN, 2-1 Hirosawa, Wako-shi, 351-0198 Saitama (Japan); Venturelli, L. [Dipartimento di Ingegneria dell' Informazione, Universitá di Brescia, Brescia 25133 (Italy); Istituto Nazionale di Fisica Nucleare, Gruppo Collegato di Brescia, Brescia 25133 (Italy); Yamazaki, Y. [Atomic Physics Research Unit, RIKEN, 2-1 Hirosawa, Wako-shi, 351-0198 Saitama (Japan)

2016-12-21

The ASACUSA collaboration has developed a detector consisting of a large size BGO crystal to detect an atomic antihydrogen beam, and performed the direct detection of antihydrogen atoms. Energy spectra from antihydrogen annihilation on the BGO crystal are discussed in comparison to simulation results from the GEANT4 toolkit. Background mainly originating from cosmic rays were strongly suppressed by analyzing the energy deposited in the BGO and requiring a multiplicity of charged pions. Thus antihydrogen events were identified.

Modeling X-ray Spectra of Astrophysical Plasmas: Current Status and Future Needs

Science.gov (United States)

Smith, Randall

Existing high-resolution astrophysical X-ray spectra has exposed the need for high-quality atomic data of all stripes: wavelengths, collisional and absorption cross sections, and radiative rates. The Astro-H soft X-ray spectrometer (2015 launch) will vastly increase the number and type of high-resolution X-ray spectra available and likely expose a number of shortcomings in our models. I will describe recent advances in theoretical calculations and laboratory measurements, as well as a number of existing needs in the field. These include accurate soft X-ray wavelengths for L-shell ions, diagnostic emission line ratios with estimated error bars, and high-resolution absorption cross sections for abundant ions and molecules. Finally, new models of emission from non-equilibrium ionization plasmas and astrophysical charge exchange will be discussed. This latter emission arises due to the interaction of highly charged ions with neutral atoms, forming a diffuse background in the case of solar wind ions and possibly also arising in more distant environments.

Induced absorption and stimulated emission in a driven two-level atom

International Nuclear Information System (INIS)

Mavroyannis, C.

1992-01-01

We have considered the induced processes that occur in a driven two-level atom, where a laser photon is absorbed and emitted by the ground and by the excited states of the atom, respectively. In the low-intensity limit of the laser field, the induced spectra arising when a laser photon is absorbed by the ground state of the atom consist of two peaks describing induced absorption and stimulated-emission processes, respectively, where the former prevails over the latter. Asymmetry of the spectral lines occurs at off-resonance and its extent depends on the detuning of the laser field. The physical. process where a laser photon is emitted by the excited state is the reverse of that arising from the absorption of a laser photon by the ground state of the atom. The former differs from the latter in that the emission of a laser photon by the excited state occurs in the low frequency regime and that the stimulated-emission process prevails over that of the induced absorption. In this case, amplification of ultrashort pulses is likely to occur without the need of population inversion between the optical transitions. The computed spectra are graphically presented and discussed. (author)

International bulletin on atomic and molecular data for fusion. No. 52

Energy Technology Data Exchange (ETDEWEB)

Stephens, J A [ed.

1997-08-01

This bulletin is published by the International Atomic Energy Agency to provide atomic and molecular data relevant to fusion research and technology. In part 1 the indexed papers are listed separately for (i) structure and spectra (energy levels, wavelengths, transition probabilities, oscillator strengths, interatomic potentials); (ii) atomic and molecular collisions (photon collisions, electron collisions, heavy-particle collisions); and (iii) surface interactions (sputtering, chemical reactions, trapping and detrapping, adsorption, desorption, reflection, and secondary electron emission). Part 2 contains the bibliographic data, essentially for the above listed topics.

International bulletin on atomic and molecular data for fusion. No. 52

International Nuclear Information System (INIS)

Stephens, J.A.

1997-08-01

This bulletin is published by the International Atomic Energy Agency to provide atomic and molecular data relevant to fusion research and technology. In part 1 the indexed papers are listed separately for (i) structure and spectra (energy levels, wavelengths, transition probabilities, oscillator strengths, interatomic potentials); (ii) atomic and molecular collisions (photon collisions, electron collisions, heavy-particle collisions); and (iii) surface interactions (sputtering, chemical reactions, trapping and detrapping, adsorption, desorption, reflection, and secondary electron emission). Part 2 contains the bibliographic data, essentially for the above listed topics

Comparative analysis of quasi-linear spectra of organic boron compounds and their heterocyclic and aromatic analogs

International Nuclear Information System (INIS)

Klimova, L.A.; Volkova, V.P.; Kugemova, M.E.; Mikhajlov, B.M.

1976-01-01

Quasiline absorption and luminescence spectra of polycyclic compounds containing boron, nitrogen, or oxygen atoms have been obtained and studied for the first time. Electron-vibrating spectra of these compounds have been compared with the corresponding spectra of nitrogen- and oxygen-containing heterocycles as well as with spectra of their aromatic analog - phenanthrene. Vibrational analysis of the spectra of all the compounds reveals, within the accuracy limit of measurements, the relative closeness of the vibrational frequencies. However, the great difference between the positions of electron transitions points to a change in π-electron structure of the molecules when heteroatoms are introduced. High sensitivity of the frequency of electron transition to structural changes makes it possible to determine the degree of influence of separate heteroatoms

X-ray spectroscopy with normal and exotic atoms

International Nuclear Information System (INIS)

Qureshi, I.E.

1995-01-01

X-ray spectroscopy is a powerful analytical tool for elemental analysis and also for the study of nuclear properties. In recent years these has been extensive utilization of x-ray spectral analysis for the purpose of plasma diagnostics. These studies are vital for the development of controlled nuclear fusion technology. The formation of special atoms containing particles heavier than electrons is another area in which x-ray spectra give detailed knowledge of the sizes and shapes of atomic nuclei, masses and magnetic momenta of bound particles and the nature of interaction between bound particle and the nucleus. All these aspects make x-ray spectra of uniquely rich source of information on material and nuclear properties. The present article provides some glimpses of how this information is extracted. The choice of topics is biased towards nuclear physics. The presentation is not attempted to the exhaustive and is aimed at conveying the essential physical ideas without going into technical details. (author) 6 figs

Exciton induced directed motion of unconstrained atoms in an ultracold gas

Science.gov (United States)

Leonhardt, K.; Wüster, S.; Rost, J. M.

2017-03-01

We demonstrate that through localised Rydberg excitation in a three-dimensional cold atom cloud atomic motion can be rendered directed and nearly confined to a plane, without spatial constraints for the motion of individual atoms. This enables creation and observation of non-adiabatic electronic Rydberg dynamics in atoms accelerated by dipole-dipole interactions under natural conditions. Using the full l = 0, 1 m=0,+/- 1 angular momentum state space, our simulations show that conical intersection crossings are clearly evident, both in atomic position information and excited state spectra of the Rydberg system. Hence, flexible Rydberg aggregates suggest themselves for probing quantum chemical effects in experiments on length scales much inflated as compared to a standard molecular situation.

Instantaneous normal mode analysis for intermolecular and intramolecular vibrations of water from atomic point of view.

Science.gov (United States)

Chen, Yu-Chun; Tang, Ping-Han; Wu, Ten-Ming

2013-11-28

By exploiting the instantaneous normal mode (INM) analysis for models of flexible molecules, we investigate intermolecular and intramolecular vibrations of water from the atomic point of view. With two flexible SPC/E models, our investigations include three aspects about their INM spectra, which are separated into the unstable, intermolecular, bending, and stretching bands. First, the O- and H-atom contributions in the four INM bands are calculated and their stable INM spectra are compared with the power spectra of the atomic velocity autocorrelation functions. The unstable and intermolecular bands of the flexible models are also compared with those of the SPC/E model of rigid molecules. Second, we formulate the inverse participation ratio (IPR) of the INMs, respectively, for the O- and H-atom and molecule. With the IPRs, the numbers of the three species participated in the INMs are estimated so that the localization characters of the INMs in each band are studied. Further, by the ratio of the IPR of the H atom to that of the O atom, we explore the number of involved OH bond per molecule participated in the INMs. Third, by classifying simulated molecules into subensembles according to the geometry of their local environments or their H-bond configurations, we examine the local-structure effects on the bending and stretching INM bands. All of our results are verified to be insensible to the definition of H-bond. Our conclusions about the intermolecular and intramolecular vibrations in water are given.

Infrared Spectra and Structures of SiH{sub 2}-(CH{sub 2}){sub 2} and CH{sub 2}=CH-SiH{sub 3} Intermediates Prepared in Reactions of Laser-ablated Silicon Atoms with Ethane

Energy Technology Data Exchange (ETDEWEB)

Cho, Han-Gook [Incheon National University, Incheon (Korea, Republic of); Andrews, Lester [University of Virginia, Charlottesville (United States)

2016-03-15

SiH{sub 2}-(CH{sub 2}){sub 2} and CH{sub 2}=CH-SiH{sub 3} were observed in the matrix IR spectra following reactions of laser-ablated Si atoms with ethane on the basis of correlation with computed frequencies. Evidently photon energy is required for the formation of the cyclic Si compound. These Si complexes are similar to the primary products in the previous studies of group 4 metals, in line with the previous results that s{sup 2}p{sup 2} and s{sup 2}d{sup 2} electronic configurations yield similar products. The relatively long C–C bond in the cyclic Si product reflects the structural strain, and the short C-Si and C-C bonds of CH{sub 3}CH=SiH{sub 2} and CH{sub 2}=CH-SiH{sub 3} show that they are true double bonds in line with the natural bond orders. Reactions of transition-metal atoms with small alkanes and halomethanes have been studied in a series of recent investigations. High oxidation-state products (methylidenes and methylidynes) along with insertion complexes were identified in the matrix spectra. It is interesting whether or not Si, a group 14 metalloid, undergoes similar reactions with larger hydrocarbons to provide higher oxidation-state compounds.

Photon energy dependent intensity variations observed in Auger spectra of free argon clusters

International Nuclear Information System (INIS)

Lundwall, M; Lindblad, A; Bergersen, H; Rander, T; Oehrwall, G; Tchaplyguine, M; Peredkov, S; Svensson, S; Bjoerneholm, O

2006-01-01

Photon energy dependent intensity variations are experimentally observed in the L 2,3 M 2,3 M 2,3 Auger spectra of argon clusters. Two cluster sizes are examined in the present study. Extrinsic scattering effects, both elastic and inelastic, involving the photoelectron are discussed and suggested as the explanation of the variations in the Auger signal. The atoms in the first few coordination shells surrounding the core-ionized atom are proposed to be the main targets for the scattering processes

Primary populations of metastable antiprotonic $^{4}He$ and $^{3}He$ atoms

CERN Document Server

Hori, Masaki; Hayano, R S; Ishikawa, T; Sakuguchi, J; Tasaki, T; Widmann, E; Yamaguchi, H; Torii, H A; Juhász, B; Horváth, D; Yamazaki, T

2002-01-01

Initial population distributions of metastable antiprotonic **4He and **3He atoms over principal and angular momentum quantum numbers were investigated using laser spectroscopy. The total fractions of antiprotons captured into the metastable states of the atoms were deduced. Cascade calculations were performed using the measure populations to reproduce the delayed annihilation time spectrum. Results showed agreement between the simulated and measured spectra. (Edited abstract) 30 Refs.

International bulletin on atomic and molecular data for fusion. No. 61

International Nuclear Information System (INIS)

Stephens, J.A.; Bannister, M.E.; Delcroix, J.L.; Fuhr, J.

2002-01-01

This bulletin is prepared by the IAEA to assist in the development of fusion research and technology. In part 1 the Atomic and Molecular Data Information System (AMDIS) of the IAEA is presented. In part 2, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part 3 contains all the bibliographic data for both indexed and non-indexed references

Raman Optical Activity and Raman Spectra of Amphetamine Species

DEFF Research Database (Denmark)

Berg, Rolf W.; Shim, Irene; White, Peter Cyril

2012-01-01

Theoretical calculations and preliminary measurements of vibrational Raman optical activity (ROA) spectra of different species of amphetamine (amphetamine and amphetamine-H+) are reported for the first time. The quantum chemical calculations were carried out as hybrid ab initio DFT-molecular orbi......Theoretical calculations and preliminary measurements of vibrational Raman optical activity (ROA) spectra of different species of amphetamine (amphetamine and amphetamine-H+) are reported for the first time. The quantum chemical calculations were carried out as hybrid ab initio DFT...... are employed for identification purposes. The DFT calculations show that the most stable conformations are those allowing for close contact between the aromatic ring and the amine hydrogen atoms. The internal rotational barrier within the same amphetamine enanti- omer has a considerable influence on the Raman...

Single-atom detection on a chip: from realization to application

Energy Technology Data Exchange (ETDEWEB)

Stibor, A; Bender, H; Kuehnhold, S; Fortagh, J; Zimmermann, C; Guenther, A, E-mail: aguenth@pit.physik.uni-tuebingen.d [CQ Center for Collective Quantum Phenomena and their Applications, Eberhard-Karls-Universitaet Tuebingen, Auf der Morgenstelle 14, D-72076 Tuebingen (Germany)

2010-06-15

In this paper, we describe the preparation and detection of ultracold atoms on a microchip with single-atom sensitivity. The detection scheme is based on multi-photon ionization of atoms and the subsequent guiding of the generated ions by ion optics to a channel electron multiplier. We resolve single atoms with a detection efficiency above 60%. The detector is suitable for real-time observations of static and dynamic processes in ultracold quantum gases. Although the ionization is destructive, sampling a small subset of the atomic distribution is sufficient for the determination of the desired information. We take full high-resolution spectra of ultracold atoms by ionizing only 5% of the atoms. Using an additional microwave near 6.8 GHz, the detection scheme becomes energy, position and state selective. This can be used for in situ determination of the energy distribution and temperature of atom clouds inside the trap and applied for future correlation measurements.

35Cl NQR spectra of complexes of tetrachlorostannane with substituted benzoyl chlorides

International Nuclear Information System (INIS)

Feshin, V.P.; Dogushin, G.V.; Lazarev, I.M.; Voronkov, M.G.; Feshina, E.V.

1987-01-01

35 Cl NQR spectra of mixtures of SnCl 4 with 2-, 3- and 4-XC 6 H 4 COCl were obtained. The electronic and steric structure of the complexes obtained was established. Their formation and structure depend on the nature of substituents X. Complexes with a trigonal-bipyramidal structure are formed with the participation of the carbonyl oxygen atom of the ligand as an electron-donor-center, and complexes with trans-octahedral structure, with the participation of the sulfur atom of the X = CH 3 S substituent

Impact of Coulomb potential on peak structures arising in momentum and low-energy photoelectron spectra produced in strong-field ionization of laser-irradiated atoms

Science.gov (United States)

Pyak, P. E.; Usachenko, V. I.

2018-03-01

The phenomenon of pronounced peak structure(s) of longitudinal momentum distributions as well as a spike-like structure of low-energy spectra of photoelectrons emitted from laser-irradiated Ar and Ne atoms in a single ionization process is theoretically studied in the tunneling and multiphoton regimes of ionization. The problem is addressed assuming only the direct above-threshold ionization (ATI) as a physical mechanism underlying the phenomenon under consideration (viz. solely contributing to observed photoelectron momentum distributions (PMD)) and using the Coulomb-Volkov (CV) ansatz within the frame of conventional strong-field approximation (SFA) applied in the length-gauge formulation. The developed CV-SFA approach also incorporates the density functional theory essentially exploited for numerical composition of initial (laser-free) atomic state(s) constructed from atomic orbitals of Gaussian type. Our presented CV-SFA based (and laser focal-volume averaged) calculation results proved to be well reproducing both the pronounced double-peak and/or ATI-like multi-peak structure(s) experimentally observed in longitudinal PMD under conditions of tunneling and/or multiphoton regime, respectively. In addition, our CV-SFA results presented for tunneling regime also suggest and remarkably reproduce a pronounced structure observed in relevant experiments as a ‘spike-like’ enhanced maximum arising in low-energy region (around the value of about 1 eV) of photoelectron spectra. The latter consistency allows to identify and interpret these results as the so-called low-energy structure (LES) since the phenomenon proved to appear as the most prominent if the influence of Coulomb potential on photoelectron continuum states is maximally taken into account under calculations (viz. if the parameter Z in CV’s functions is put equal to 1). Moreover, the calculated LES proved to correspond (viz., established as closely related) to the mentioned double-peak structure arising

Widths of atomic 4s and 4p vacancy states, Z between 46 and 50

Science.gov (United States)

Chen, M. H.; Crasemann, B.; Yin, L. I.; Tsang, T.; Adler, I.

1976-01-01

X-ray photoelectron and Auger spectra involving N sub 1, N sub 2, and N sub 3 vacancy states of Pd, Ag, Cd, In, and Sn were measured and compared with results of free-atom calculations. As previously observed in Cu and Zn Auger spectra that involve 3d-band electrons, free-atom characteristics are found, with regard to widths and structure, in the Ag and Cd M sub 4-N sub 4,5 N sub 4,5 and M sub 5-N sub 4,5 N sub 4,5 Auger spectra that arise from transitions of 4d-band electrons. Theoretical N sub 1 widths computed with calculated free-atom Auger energies agree well with measurements. Theory, however, predicts wider N sub 2 than N sub 3 vacancy states (as observed for Xe), while the measured N sub 2 and N sub 3 widths are nearly equal to each other and to the average of the calculated N sub 2 and N sub 3 widths. The calculations are made difficult by the exceedingly short lifetime of some 4 p vacancies and by the extreme sensitivity of super-Coster-Kronig rates, which dominate the deexcitation to the transition energy and to the fine details of the atomic potential.

Optical polarization modulation by competing atomic coherence effects in a degenerate four-level Yb atomic system

International Nuclear Information System (INIS)

Park, Sung Jong; Park, Chang Yong; Yoon, Tai Hyun

2005-01-01

A scheme of optical polarization modulation of a linearly polarized infrared probe field is studied in a degenerate four-level Yb atomic system. We have observed an anomalous transmission spectra of two circular polarization components of the probe field exhibiting an enhanced two-photon absorption and a three-photon gain with comparable magnitude, leading to the lossless transmission and enhanced circular dichroism. We carried out a proof-of-principle experiment of fast optical polarization modulation in such a system by modulating the polarization state of the coupling field. The observed enhanced two-photon absorption and three-photon gain of the probe field are due to the result of competing atomic coherence effects

Theoretical calculation of saturated absorption for multilevel atoms

International Nuclear Information System (INIS)

O'Kane, T.J.; Scholten, R.E.; Farrell, P.M.

1998-01-01

We present the first theoretical saturated absorption spectra for general multi-level atoms, using a model based on extensions of the optical Bloch equations, and using Monte Carlo averaging of the absorption of individual atoms with random trajectories through a standing wave. We are for the first time able to accurately predict the merging of hyperfine and cross-over resonances due to intensity dependent phenomena such as power broadening. Results for 20-level sodium and 24-level rubidium models are presented and compared to experiment, demonstrating excellent agreement

High-accuracy coupled cluster calculations of atomic properties

Energy Technology Data Exchange (ETDEWEB)

Borschevsky, A. [School of Chemistry, Tel Aviv University, 69978 Tel Aviv, Israel and Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, 0745 Auckland (New Zealand); Yakobi, H.; Eliav, E.; Kaldor, U. [School of Chemistry, Tel Aviv University, 69978 Tel Aviv (Israel)

2015-01-22

The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm{sup −1}, the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues.

High-accuracy coupled cluster calculations of atomic properties

International Nuclear Information System (INIS)

Borschevsky, A.; Yakobi, H.; Eliav, E.; Kaldor, U.

2015-01-01

The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm −1 , the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues

Atomic and molecular databases in the context of virtual observatories

International Nuclear Information System (INIS)

Dubernet, Marie-Lise; Roueff, Evelyne

2006-01-01

Numerical and bibliographic Databases in Atomic and Molecular Physics are essential for both the modelling of various astrophysical media and the interpretation of astrophysical spectra provided by ground or space-based telescopes. We report here on our current project concerning the access to Atomic and Molecular Databases within the Virtual Observatories. This presentation aims at informing people about interoperability matters, in order to put together the efforts which have already started in this domain, to evaluate the needs and requirements of the targeted interrelation between atomic and molecular data bases and VO projects. Collaborations in this domain are welcome. (author)

Rydberg Atoms in Strong Fields: a Testing Ground for Quantum Chaos.

Science.gov (United States)

Courtney, Michael

1995-01-01

Rydberg atoms in strong static electric and magnetic fields provide experimentally accessible systems for studying the connections between classical chaos and quantum mechanics in the semiclassical limit. This experimental accessibility has motivated the development of reliable quantum mechanical solutions. This thesis uses both experimental and computed quantum spectra to test the central approaches to quantum chaos. These central approaches consist mainly of developing methods to compute the spectra of quantum systems in non -perturbative regimes, correlating statistical descriptions of eigenvalues with the classical behavior of the same Hamiltonian, and the development of semiclassical methods such as periodic-orbit theory. Particular emphasis is given to identifying the spectral signature of recurrences --quantum wave packets which follow classical orbits. The new findings include: the breakdown of the connection between energy-level statistics and classical chaos in odd-parity diamagnetic lithium, the discovery of the signature of very long period orbits in atomic spectra, quantitative evidence for the scattering of recurrences by the alkali -metal core, quantitative description of the behavior of recurrences near bifurcations, and a semiclassical interpretation of the evolution of continuum Stark spectra. (Copies available exclusively from MIT Libraries, Rm. 14-0551, Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253-1690.).

An MS-DOS-based program for analyzing plutonium gamma-ray spectra

International Nuclear Information System (INIS)

Ruhter, W.D.; Buckley, W.M.

1989-01-01

A plutonium gamma-ray analysis system that operates on MS-DOS-based computers has been developed for the International Atomic Energy Agency (IAEA) to perform in-field analysis of plutonium gamma-ray spectra for plutonium isotopics. The program titled IAEAPU consists of three separate applications: a data-transfer application for transferring spectral data from a CICERO multichannel analyzer to a binary data file, a data-analysis application to analyze plutonium gamma-ray spectra, for plutonium isotopic ratios and weight percents of total plutonium, and a data-quality assurance application to check spectral data for proper data-acquisition setup and performance. Volume 3 contains the software listings for these applications

Analog measurement of delayed antiproton annihilation time spectra in a high intensity pulsed antiproton beam

International Nuclear Information System (INIS)

Niestroj, A.; Hayano, R.S.; Ishikawa, T.; Tamura, H.; Torii, H.A.; Morita, N.; Yamazaki, T.; Sugai, I.; Nakayoshi, K.; Horvath, D.; Eades, J.; Widmann, E.

1996-01-01

An analog detection system has been developed to measure delayed antiproton annihilation time spectra for laser resonance spectroscopy of metastable antiprotonic helium atoms using the high-intensity pulsed beam of antiprotons from LEAR at CERN. (orig.)

Emission spectra of Rb*Hen exciplexes in a cold 4He gas

International Nuclear Information System (INIS)

Hirano, K.; Enomoto, K.; Kumakura, M.; Takahashi, Y.; Yabuzaki, T.

2003-01-01

We report on the systematic observation of emission spectra of Rb * He n exciplexes (n=1,2,...,6), realized by exciting Rb atoms to the 5 2 P states (Rb * ) in a cold 4 He gas. The observed broad spectral components are assigned to Rb * He n (n=1-6) using theoretical spectra obtained from ab initio potential curves. The dynamics of the exciplex formation is discussed, based on the observed temperature dependence of the spectra. The He gas density dependence of the spectra of Rb * He is understood as a change in the population distribution over the vibrational levels. The present results are compared with our previous work with Cs [K. Enomoto et al., Phys. Rev. A 66, 042505 (2002)], and differences are explained in terms of the difference in the fine-structure splitting. Furthermore, we show the emission spectrum observed after the excitation of Rb in liquid He and conclude that it is the fluorescence from the exciplex Rb * He 6

An experimental investigation on the properties of laser-induced plasma emission spectra

International Nuclear Information System (INIS)

Tang Xiaoshuan; Li Chunyan; Ji Xuehan; Feng Eryin; Cui Zhifeng

2004-01-01

The authors have measured the time-resolved emission spectra produced by Nd: YAG laser induced Al plasma with different kinds of buffer gas (He, Ar, N 2 and Air). The dependence of emission spectra line intensity and Stark broadening on the time delay, kinds and pressure of buffer gas are studied. The results show that the atomic emission line intensity reaches maximum at 3 μs time delay, the Stark broadening increases with increasing the pressure of buffer gas, and decreases with increasing time delay. The Stark broadening in Ar buffer gas is largest among the four different kinds of buffer gas. (author)

Observation of ESR spin flip satellite lines of trapped hydrogen atoms in solid H2 at 4.2 K

International Nuclear Information System (INIS)

Miyazaki, Tetsuo; Iwata, Nobuchika; Fueki, Kenji; Hase, Hirotomo

1990-01-01

ESR spectra of H atoms, produced in γ-irradiated solid H 2 , were studied at 4.2 K. Two main lines of the ESR spectra of H atoms that are separated by about 500 G accompanied two weak satellite lines. Both satellite lines and main lines decrease with the same decay rate. In the D 2 -H 2 mixtures, the satellite-line intensity depends upon the number of matrix protons. The spacing of the satellites from the main lines is equal to that of the NMR proton resonance frequency. It was concluded that the satellite lines were not ascribable to paired atoms but to spin flip lines due to an interaction of H atoms with matrix protons. The analysis of the spin flip lines and the main lines suggests that H atoms in solid H 2 are trapped in the substitutional site

Measurement of collisional self broadening of atomic resonance lines in selective reflection experiment

International Nuclear Information System (INIS)

Papoyan, A.V.

1998-01-01

A method is developed to measure directly the collisional self broadening rate for a dense atomic vapor from selective reflection spectra. Experimental realization for the atomic D 1 and D 2 resonance lines of Rb confirms a validity of the proposed technique. The deflection of experimentally measured values is not more than 20% from theoretically predicted ones in the atomic number density range of 7· 10 16 - 7· 10 17 cm - 3 . 10 refs

International bulletin on atomic and molecular data for fusion. No. 64. October 2005

International Nuclear Information System (INIS)

Humbert, D.; Bannister, M.E.; Bretagne, J.; Fuhr, J.

2005-10-01

This bulletin comprises updated atomic and molecular data for fusion. It contains four parts. In part one the Atomic and Molecular Data Information System (AMDIS) of the IAEA is presented. In part two, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions, and surface interactions. Part three contains the bibliographic data for both indexed and and non-indexed references. The author index (part four) refers to the bibliographic references contained in part three

International bulletin on atomic and molecular data for fusion. No. 62. August 2003

International Nuclear Information System (INIS)

Humbert, D.; Bannister, M.E.; Delcroix, J.L.; Fuhr, J.

2003-10-01

This bulletin comprises updated atomic and molecular data for fusion. It contains four parts. In part one the Atomic and Molecular Data Information System (AMDIS) of the IAEA is presented. In part two, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions, and surface interactions. Part three contains the bibliographic data for both indexed and and non-indexed references. The author index (part four) refers to the bibliographic references contained in part three

International bulletin on atomic and molecular data for fusion. No. 65. July 2006

International Nuclear Information System (INIS)

Humbert, D.; Bannister, M.E.; Bretagne, J.; Fuhr, J.

2006-08-01

This bulletin comprises updated atomic and molecular data for fusion. It contains four parts. In part one the Atomic and Molecular Data Information System (AMDIS) of the IAEA is presented. In part two, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions, and surface interactions. Part three contains the bibliographic data for both indexed and and non-indexed references. The author index (part four) refers to the bibliographic references contained in part three

International bulletin on atomic and molecular data for fusion. No. 66, August 2007

International Nuclear Information System (INIS)

Humbert, D.; Bannister, M.E.; Fuhr, J.; Gilbody, H.B.

2007-08-01

Information in this Bulletin is presented in four parts. The Atomic and Molecular Data Information System (AMDIS) of the International Atomic Energy Agency is presented in Part 1. The indexed papers are listed separately for structure and spectra, atomic and molecular collisions, and surface interactions in Part 2. The structure and spectra indexation lines are grouped by process. The first column gives the process, the second one the reactants and then the character of the data contained (Th for theoretical, Ex for experimental, and E/T for both experimental and theoretical). The number in the last column is the reference number in Part 3 of the Bulletin. The atomic and molecular indexation lines are grouped by one collision partner (photon, electron or heavy particle). The first column gives the reactants, the second column gives the process, the third column gives the energy range with the appropriate units, and the last two columns are the same as in the structure and spectra indexation lines. The particle-surface interactions indexation lines are grouped by process. The first column gives the reactants, the second the energy range with the appropriate units, and the last two columns are the same as in the previous cases. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Those references which are indexed in Part 1 are identified by the repeated indexation lines. The Author Index (Part 4) refers to the bibliographic references contained in Part 3

International bulletin on atomic and molecular data for fusion. No. 68, December 2009

International Nuclear Information System (INIS)

Chung, H.K.; Humbert, D.

2009-12-01

Information in this Bulletin is presented in four parts. The Atomic and Molecular Data Information System (AMDIS) of the International Atomic Energy Agency is presented in Part 1. The indexed papers are listed separately for structure and spectra, atomic and molecular collisions, and surface interactions in Part 2. The structure and spectra index lines are grouped by process. The first column gives the reactants, the second one the process and then the character of the data contained (Th for theoretical, Ex for experimental, and E/T for both experimental and theoretical). The number in the last column is the reference number in Part 3 of the Bulletin. The atomic and molecular index lines are grouped by one collision partner (photon, electron or heavy particle). The first column gives the reactants, the second column gives the process, the third column gives the energy range with the appropriate units, and the last two columns are the same as in the structure and spectra index lines. The particle-surface interactions index lines are grouped by process. The first column gives the reactants, the second the energy range with the appropriate units, and the last two columns are the same as in the previous cases. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Those references which are indexed in Part 1 are identified by the repeated index lines. The Author Index (Part 4) refers to the bibliographic references contained in Part 3

International Bulletin on Atomic and Molecular Data for Fusion. No. 67, December 2008

International Nuclear Information System (INIS)

Humbert, D.

2008-12-01

Information in this Bulletin is presented in four parts. The Atomic and Molecular Data Information System (AMDIS) of the International Atomic Energy Agency is presented in Part 1. The indexed papers are listed separately for structure and spectra, atomic and molecular collisions, and surface interactions in Part 2. The structure and spectra indexation lines are grouped by process. The first column gives the process, the second one the reactants and then the character of the data contained (Th for theoretical, Ex for experimental, and E/T for both experimental and theoretical). The number in the last column is the reference number in Part 3 of the Bulletin. The atomic and molecular indexation lines are grouped by one collision partner (photon, electron or heavy particle). The first column gives the reactants, the second column gives the process, the third column gives the energy range with the appropriate units, and the last two columns are the same as in the structure and spectra indexation lines. The particle-surface interactions indexation lines are grouped by process. The first column gives the reactants, the second the energy range with the appropriate units, and the last two columns are the same as in the previous cases. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Those references which are indexed in Part 1 are identified by the repeated indexation lines. The Author Index (Part 4) refers to the bibliographic references contained in Part 3.

Development of quantitative atomic modeling for tungsten transport study using LHD plasma with tungsten pellet injection

Science.gov (United States)

Murakami, I.; Sakaue, H. A.; Suzuki, C.; Kato, D.; Goto, M.; Tamura, N.; Sudo, S.; Morita, S.

2015-09-01

Quantitative tungsten study with reliable atomic modeling is important for successful achievement of ITER and fusion reactors. We have developed tungsten atomic modeling for understanding the tungsten behavior in fusion plasmas. The modeling is applied to the analysis of tungsten spectra observed from plasmas of the large helical device (LHD) with tungsten pellet injection. We found that extreme ultraviolet (EUV) emission of W24+ to W33+ ions at 1.5-3.5 nm are sensitive to electron temperature and useful to examine the tungsten behavior in edge plasmas. We can reproduce measured EUV spectra at 1.5-3.5 nm by calculated spectra with the tungsten atomic model and obtain charge state distributions of tungsten ions in LHD plasmas at different temperatures around 1 keV. Our model is applied to calculate the unresolved transition array (UTA) seen at 4.5-7 nm tungsten spectra. We analyze the effect of configuration interaction on population kinetics related to the UTA structure in detail and find the importance of two-electron-one-photon transitions between 4p54dn+1- 4p64dn-14f. Radiation power rate of tungsten due to line emissions is also estimated with the model and is consistent with other models within factor 2.

X-ray core states, atomic size and Moseley's law

International Nuclear Information System (INIS)

Smith, D.Y.; Karstens, William

2000-01-01

Vinti's dipolar sum-rule for the spatial extent of quantum states was tested on atomic K-shell and ns valence states. Agreement between radii derived from absorption spectra and from atomic-structure calculations is excellent, provided Pauli-principle-prohibited transitions are accounted for. These many-electron corrections to the single-electron sum-rule contributed less than 20% to the radii, which supports application of single-electron rules to electron-excess defects as a first approximation. We found the oscillator strength for K-shell excitations decreases rapidly with atomic number because of strength transfer to higher-lying p states. Hence, K-shell contributions to radiation damage decrease with increasing atomic number. A new interpretation of Moseley's law for the X-ray K edge in terms of K-shell radii is described

Character of the intense 4d. -->. f resonances in atomic La and Tm

Energy Technology Data Exchange (ETDEWEB)

Radtke, E R [Bonn Univ. (Germany, F.R.). Physikalisches Inst.

1979-02-14

Observations of the 4 d absorption spectra of atomic La and Tm are reported. It is shown that the RPAE predictions for the 4d..-->.. epsilonf cross section in La I are currently closest to experiment. In Tm I a quite sharp autoionising resonance is observed. The differences between the two spectra are discussed with reference to ab initio calculations.

Percolation approach for atomic and molecular cluster formation

International Nuclear Information System (INIS)

Knospe, O.; Seifert, G.

1987-12-01

We apply a percolation approach for the theoretical analysis of mass spectra of molecular microclusters obtained by adiabatic expansion technique. The evolution of the shape of the experimental size distributions as function of stagnation pressure and stagnation temperature are theoretically reproduced by varying the percolation parameter. Remaining discrepancies between theory and experiment are discussed. In addition, the even-odd alternation as well as the 'magic' shell structure within metallic, secondary ion mass spectra are investigated by introducing statistical weights for the cluster formation probabilities. Shell correction energies of atomic clusters as function of cluster-size are deduced from the experimental data. (orig.)

Ion-induced Auger electron spectroscopy: a new detection method for compositional homogeneities of alloyed atoms in silicon

Energy Technology Data Exchange (ETDEWEB)

Hiraki, A [Osaka Univ., Japan; Imura, T; Iwami, M; Kim, S C; Ushita, K; Okamoto, H; Hamakawa, Y

1979-09-01

Auger spectra of Si LMM transitions induced by keV Ar/sup +/ ion bombardment of Si alloy systems have been studied. The spectra observed are composed of two well-defined peaks termed elsewhere the atomic-like and bulk-like peaks, repsectively. A clear correlation has been found between the intensity of the atomic-like peak lying at 88 eV and the content of the foreign atoms alloyed with Si. Experiments were carried out on metallic silicides, or Si alloys with Au, Cu, Pd and Ni, and covalently bonded non-metallic Si alloys of C and H. From these studies, we propose that ion-induced Auger electron spectroscopy might be a useful tool for the determination of alloyed foreign atoms as well as for the study of their compositional homogeneity in binary alloy systems of silicon.

X-ray spectra from the Cornell Electron-Beam Ion Source (CEBIS I)

International Nuclear Information System (INIS)

Johnson, B.M.; Jones, K.W.; Kostroun, V.O.; Ghanbari, E.; Janson, S.W.

1985-01-01

Radiation emitted from the Cornell electron beam ion source (CEBIS I) has been surveyed with a Si(Li) x-ray detector. These spectra can be used to estimate backgrounds from electron bremsstrahlung and to evaluate the feasibility of atomic physics experiments using the CEBIS I source in this configuration. 1 ref., 2 figs

Effect of low-temperature argon matrices on IR spectra and structure of flexible N-acetylglycine molecules

International Nuclear Information System (INIS)

Stepan'yan, S.G.; Ivanov, A.Yu.; Adamowicz, L.

2016-01-01

The influence of the matrix environment on structure and IR spectra of the N-acetylglycine conformers was studied. Based on the FTIR spectra of N-acetyl-glycine isolated in low temperature argon matrices we determined its conformational composition. The spectra bands of main and two minor conformers of N-acetylglycine were identified in the FTIR spectra. The structure of the observed conformers was stabilized by different intramolecular hydrogen bonds. The Gibbs free energies of the conformers (CCSD(T)/CBS method) were performed and population of the con-formers at 360 K were determined. They were 85.3% for the main conformer and 9.6 and 5.1% for the mi-nor N-acetylglycine conformers. We also determined size and shape of the cavities which were formed by embedding of the N-acetylglycine conformers in argon matrices during deposition. It was found that for the planar main conformer the most energetically preferred cavity was formed by substituting of 7 argon atoms. At the same time, bulky minor conformers were embedded in a cavity formed by substituting of 8 argon atoms. Complexation energies as well as the deformation energies of the argon crystal and conformers of N-acetylglycine were calculated. Also we determined values of the matrix shifts of vibrational frequencies of N-acetylglycine conformers.

One- and two-photon ionization of hydrogen atom embedded in Debye plasmas

International Nuclear Information System (INIS)

Chang, T. N.; Fang, T. K.; Ho, Y. K.

2013-01-01

We present a detailed analysis of the plasma-induced resonance-like atomic structures near the ionization threshold in one- and two-photon ionization of hydrogen atom. Such resonance-like structures result from the migration of the upper bound excited states of bound-bound atomic transitions into the continuum due to the less attractive screened Coulomb potential which simulates the external environmental effect for an atom embedded in Debye plasma. The change from the resonance-like narrow structures into broad continuous spectra as the plasma effect increases could be accounted for by the overlap between the respective wavefunctions of the atomic electron in the initial state and its corresponding outgoing ionized state in the continuum

NLTE ANALYSIS OF HIGH-RESOLUTION H -BAND SPECTRA. I. NEUTRAL SILICON

Energy Technology Data Exchange (ETDEWEB)

Zhang, Junbo; Shi, Jianrong; Liu, Chao [Key Laboratory of Optical Astronomy, National Astronomical Observatories, Chinese Academy of Sciences, A20 Datun Road, Chaoyang District, Beijing 100012 (China); Pan, Kaike [Apache Point Observatory and New Mexico State University, P.O. Box 59, Sunspot, NM, 88349-0059 (United States); Prieto, Carlos Allende, E-mail: sjr@bao.ac.cn [Instituto de Astrofísica de Canarias, E-38205 La Laguna, Tenerife (Spain)

2016-12-20

We investigated the reliability of our silicon atomic model and the influence of non-local thermodynamical equilibrium (NLTE) on the formation of neutral silicon (Si i) lines in the near-infrared (near-IR) H -band. We derived the differential Si abundances for 13 sample stars with high-resolution H -band spectra from the Apache Point Observatory Galactic Evolution Experiment (APOGEE), as well as from optical spectra, both under local thermodynamical equilibrium (LTE) and NLTE conditions. We found that the differences between the Si abundances derived from the H -band and from optical lines for the same stars are less than 0.1 dex when the NLTE effects are included, and that NLTE reduces the line-to-line scatter in the H -band spectra for most sample stars. These results suggest that our Si atomic model is appropriate for studying the formation of H -band Si lines. Our calculations show that the NLTE corrections of the Si i H -band lines are negative, i.e., the final Si abundances will be overestimated in LTE. The corrections for strong lines depend on surface gravity, and tend to be larger for giants, reaching ∼−0.2 dex in our sample, and up to ∼−0.4 dex in extreme cases of APOGEE targets. Thus, the NLTE effects should be included in deriving silicon abundances from H -band Si i lines, especially for the cases where only strong lines are available.

Anisotropy in the simultaneous excitation of two colliding atoms to various substate combinations

International Nuclear Information System (INIS)

Moorman, L.

1987-01-01

In this thesis double-atom excitation (DAE) processes in atomic collision experiments are studied by measuring the angular correlation of two coincident photons emitted by both excited collision particles. The analytical expression for the angular correlation function is derived which contains as adjustable parameters the various (complex) excitation amplitudes integrated over all scattering angles. The He+He system is investigated, for projectile energies between 0.5 and 3.5 keV, in which both particles are excited simultaneously to the 2 1 P state. The relation between photon correlations and atomic state correlations is investigated and the density matrix elements are calculated for a statistical distribution of the excited atomic substates into which a certain symmetry is incorporated. Collisions between metastable and groundstate He atoms are considered. Single-photon spectra are presented and compared with spectra from the He+He collision system. Coincidence measurements were performed on these collision systems to study possible double-atom excitations. Coincidences between two ultraviolet as well as an ultraviolet and a visible photon were measu0515 Also a measurement is reported of the relative population of the magnetic substates of the 3 1 D state of helium. Coincidence measurements on two ultraviolet photons emitted upon Ne-Ne and He-Ne collisions are described and the double-atom excitations for these systems are studied. For Ne+Ne no coincidence peaks were found. For He+Ne double-atom excitation was observed and from the measured angular correlations the corresponding density matrix elements for some kinetic energies of the projectile. (Auth.)

Spectroscopy of systems of two identical atoms: effects of quantum interference

International Nuclear Information System (INIS)

Makarov, A.A.; Yudson, V.I.

2017-01-01

Several effects of quantum interference in spectroscopy of a system of two atoms are discussed. (i) In the system of spatially separated atoms in a one-dimensional (1D) geometry (a single-mode waveguide or photon crystal), a (meta)stable excited entangled state can be formed, its decay being very sensitive to the distance between the atoms and to perturbations which cause a difference between their resonance frequencies. (ii) In a system of closely located atoms in 3D space, the extreme sensitivity of absorption and fluorescence spectra to the direction of the applied magnetic field is demonstrated. These theoretical predictions can be useful for the quantum information processing and ultrasensitive measurements.

LID: Computer code for identifying atomic and ionic lines below 3500 Angstroms

International Nuclear Information System (INIS)

Peek, J.M.; Dukart, R.J.

1987-08-01

An interactive computer code has been written to search a data base containing information useful for identifying lines in experimentally-observed spectra or for designing experiments. The data base was the basis for the Kelly and Palumbo critical review of well-resolved lines below 2000 Angstroms, includes lines below 3500 Angstroms for atoms and ions of hydrogen through krypton, and was obtained from R.L. Kelly. This code allows the user to search the data base for a user-specified wavelength region, with this search either limited to atoms or ions of the user's choice for all atoms and ions contained in the data base. The line information found in the search is stored in a local file for later reference. A plotting capability is provided to graphically display the lines resulting from the search. Several options are available to control the nature of these graphs. It is also possible to bring in data from another source, such as an experimental spectra, for display along with the lines from the data-base search. Options for manipulating the experimental spectra's background intensity and wavelength scale are also available to the user. The intensities for the lines from each ion found in the data-base search can be scaled by a multiplicative constant to better simulate the observed spectrum

Non-linear interactions of multi-level atoms with a near-resonant standing wave

International Nuclear Information System (INIS)

O'Kane, T.J.; Scholten, R.E.; Walkiewicz, M.R.; Farrell, P.M.

1998-01-01

Using a semiclassical density matrix formalism we have calculated the behavior of multi-level atoms interacting with a standing wave field, and show how complex non-linear phenomena, including multi-photon effects, combine to produce saturation spectra as observed in experiments. We consider both 20-level sodium and 24-level rubidium models, contrasting these with a simple 2-level case. The influence of parameters such as atomic trajectory and the time the atom remains in the beam are shown to have a critical effect on the lineshape of these resonances and the emission/absorption processes. Stable oscillations in the excited state populations for both the two-level and multi-level cases are shown to be limit cycles. These limit cycles undergo period doubling as the system evolves into chaos. Finally, using a Monte Carlo treatment, these processes average to produce saturated absorption spectra complete with power and Doppler broadening effects consistent with experiment. (authors)

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

Science.gov (United States)

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

2018-03-01

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

International bulletin on atomic and molecular data for fusion. No. 54-55

International Nuclear Information System (INIS)

Stephens, J.A.

1998-12-01

This bulletin is published by the International Atomic Energy Agency to provide atomic and molecular data relevant to fusion research and technology. In the first part the indexed papers are listed separately for (i) structure and spectra (energy levels, wavelengths, transition probabilities, oscillator strengths, polarizabilities, electric moments, interatomic potentials), (ii) atomic and molecular collisions (photon collisions, electron collisions, heavy-particle collisions), and (iii) surface interactions (sputtering, chemical reactions, trapping and detrapping, adsorption, desorption, reflection, and secondary electron emission). There are also chapters with beam-matter interactions and data on interactions of atomic particles with fields. In the second Part contains the bibliographic data, essentially for the above listed topics

International bulletin on atomic and molecular data for fusion. Nos. 50-51

International Nuclear Information System (INIS)

Botero, J.; Stephens, J.A.

1996-10-01

This bulletin is published by the International Atomic Energy Agency to provide atomic and molecular data relevant to fusion research and technology. In part 1 the indexed papers are listed separately for (i) structure and spectra (energy levels, wavelengths, transition probabilities, oscillator strengths, polarizabilities, electric moments, interatomic potentials); (ii) atomic and molecular collisions (photon collisions, electron collisions, heavy-particle collisions); and (iii) surface interactions (sputtering, chemical reactions, trapping and detrapping, adsorption, desorption, reflection, and secondary electron emission). Part 2 contains the bibliographic data, essentially for the above listed topics

Radial Matrix Elements of Hydrogen Atom and the Correspondence ...

Indian Academy of Sciences (India)

R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

Hydrogen excited states—radial matrix element—corres- ... atoms, its availability, production, its spectras, and importance in astrophysics (Dupree ... far away revolving lazily around in a slow orbit like a distant planet in the solar system. As the electron orbit diameter grows rapidly, its energy also decreases rapidly. Currently ...

RESONANCE CARS IN BR2 MOLECULES AND BR-ATOMS

NARCIS (Netherlands)

Aben, I.; Levelt, P.; Ubachs, W.M.G.; Hogervorst, W.

1991-01-01

Resonance-enhanced CARS processes were studied in molecular bromine. On the basis of the known spectroscopic constants of the two electronic states involved, the features in the spectra could be identified. CARS signals from Br-atoms produced from dissociation of Br2 were obtained by tuning (omega-1

Theoretical Analysis of Rydberg and Autoionizing State Spectra of Antimony

Institute of Scientific and Technical Information of China (English)

Shuang-Fei Lv; Ruohong Li; Feng-Dong Jia; Xiao-Kang Li; Jens Lassen; Zhi-Ping Zhong

2017-01-01

We calculate the Rydberg and autoionization Rydberg spectra of antimony (Sb) from first principles by relativistic multichannel theory within the framework of multichannel quantum defect theory.Our calculation can be used to classify and assign the atomic states described in recently reported three Rydberg series and four autoionizing states.The perturbation effects on line intensity,variation and line profile are discussed.Assignments of the perturber states and autoionizing states are presented.

Noise in strong laser-atom interactions: Phase telegraph noise

International Nuclear Information System (INIS)

Eberly, J.H.; Wodkiewicz, K.; Shore, B.W.

1984-01-01

We discuss strong laser-atom interactions that are subjected to jump-type (random telegraph) random-phase noise. Physically, the jumps may arise from laser fluctuations, from collisions of various kinds, or from other external forces. Our discussion is carried out in two stages. First, direct and partially heuristic calculations determine the laser spectrum and also give a third-order differential equation for the average inversion of a two-level atom on resonance. At this stage a number of general features of the interaction are able to be studied easily. The optical analog of motional narrowing, for example, is clearly predicted. Second, we show that the theory of generalized Poisson processes allows laser-atom interactions in the presence of random telegraph noise of all kinds (not only phase noise) to be treated systematically, by means of a master equation first used in the context of quantum optics by Burshtein. We use the Burshtein equation to obtain an exact expression for the two-level atom's steady-state resonance fluorescence spectrum, when the exciting laser exhibits phase telegraph noise. Some comparisons are made with results obtained from other noise models. Detailed treatments of the effects ofmly jumps, or as a model of finite laser bandwidth effects, in which the laser frequency exhibits random jumps. We show that these two types of frequency noise can be distinguished in light-scattering spectra. We also discuss examples which demonstrate both temporal and spectral motional narrowing, nonexponential correlations, and non-Lorentzian spectra. Its exact solubility in finite terms makes the frequency-telegraph noise model an attractive alternative to the white-noise Ornstein-Uhlenbeck frequency noise model which has been previously applied to laser-atom interactions

Atomic wavefunctions probed through strong-field light-matter interaction

Energy Technology Data Exchange (ETDEWEB)

Mairesse, Y; Villeneuve, D M; Corkum, P B; Dudovich, N [Natl Res Council Canada, Ottawa, ON K1A 0R6 (Canada); Shafir, D; Dudovich, N [Weizmann Inst Sci, Dept Phys Complex Syst, IL-76100 Rehovot, (Israel); Mairesse, Y [Univ Bordeaux 1, CELIA, CNRS, UMR 5107, CEA, F-33405 Talence (France)

2009-07-01

Strong-field light-matter interactions can encode the spatial properties of the electronic wavefunctions that contribute to the process. In particular, the broadband harmonic spectra, measured for a series of molecular alignments, can be used to create a tomographic reconstruction of molecular orbitals. Here, we present an extension of the tomography approach to systems that cannot be naturally aligned. We demonstrate this ability by probing the two-dimensional properties of atomic wavefunctions. By manipulating an electron-ion re-collision process, we are able to resolve the symmetry of the atomic wavefunction with high contrast. (authors)

International bulletin on atomic and molecular data for fusion. No. 48

International Nuclear Information System (INIS)

1994-10-01

This bulletin provides atomic and molecular data references relevant to thermonuclear fusion research and technology. In part I the indexing of the papers is given separately for (i) structure and spectra (energy levels, wavelengths; transition probabilities, oscillator strengths; interatomic potentials), (ii) atomic and molecular collisions (photon collisions, electron collisions, heavy particle collisions), and (iii) surface interactions (sputtering, surface damage, blistering, flaking, arcing, chemical reactions). Part II contains the bibliographic data for the above listed topics and for plasma composition and impurities, plasma heating, cooling and fuelling, high energy laser- and beam- matter interaction, bibliographic and numerical data collections, and on interaction of atomic particles with fields. Also included are sections on atomic and molecular data needs for fusion research and on news about ALADDIN (A Labelled Atomic Data Interface) and evaluated-data bases

Ionization of a multilevel atom by ultrashort laser pulses

International Nuclear Information System (INIS)

Andreev, A. V.; Stremoukhov, S. Yu.; Shutova, O. A.

2010-01-01

Specific features of ionization of single atoms by laser fields of a near-atomic strength are investigated. Calculations are performed for silver atoms interacting with femtosecond laser pulses with wavelengths λ = 800 nm (Ti:Sapphire) and λ = 1.064 μm (Nd:YAG). The dependences of the probability of ionization and of the form of the photoelectron energy spectra on the field of laser pulses for various values of their duration are considered. It is shown that the behavior of the probability of ionization in the range of subatomic laser pulse fields is in good agreement with the Keldysh formula. However, when the field strength attains values close to the atomic field strength, the discrepancies in these dependences manifested in a decrease in the ionization rate (ionization stabilization effect) or in its increase (accelerated ionization) are observed. These discrepancies are associated with the dependence of the population dynamics of excited discrete energy levels of the atom on the laser pulse field amplitude.

Investigation of anisotropy in EPR spectra of radiation defects in irradiated beryllium ceramics

International Nuclear Information System (INIS)

Polyakov, A.I.; Ryabikin, Yu.A.; Zashkvara, O. V.; Bitenbaev, M.I.; Petukhov, Yu. V.

2004-01-01

Full text: In this work results of analysis of anisotropy and hyperfine structure in EPR spectra of paramagnetic defects in irradiated samples of beryllium ceramics are presented. To explain peculiarities in a shape and parameters of the EPR spectrum hyperfine structure in beryllium ceramics, we have analyzed several versions of model representations for the radiation-induced paramagnetic defects uniformly distributed in a sample as well as for cluster defects which hyperfine structure is determined by interactions between electrons and nuclei of impurity atoms (S=1/2) and which are characterized by anisotropy in the g factors. Calculations of a shape of the uniformly widened EPR spectra are carried out by the model of random interactions between electron spins. The EPR spectra, widened at the expense of anisotropy in the g factors, are calculated by the following equation: g(Δ)=[2(ω-ω 0 )+α] -1/2 , where ω 0 =γH 0 , α is the quantify proportional to the anisotropy shift. To describe wings of spectral lines, where the equation doesn't work, we use the Gaussian function. To determine the frequency of precession of electron spins packages with local concentration N loc , the following expression is used: ω=ω 0 +1/2α(3cos 2 θ-1), where θ is an angle between the symmetry axis and the direction of the external magnetic field. It is shown that the best agreement between the calculated and experimental EPR spectra is observed with the following computational model: paramagnetic radiation defects are distributed uniformly over a ceramics sample, and the g factors of its EPR spectra have the anisotropy typical for dipole-dipole interaction in powder samples. By results of the data we obtained, it's clear that in future we'll need in more detailed information than that published in scientific journals about formation of the paramagnetic defect EPR spectra structure in beryllium oxides and ceramics at the expense of resonance line hyperfine splitting on atoms of

Investigation of anisotropy in EPR spectra of radiation defects in irradiated beryllium ceramics

Energy Technology Data Exchange (ETDEWEB)

Polyakov, A I; Ryabikin, Yu A; Zashkvara, O V; Bitenbaev, M I; Petukhov, Yu V [Inst. of Physics and Technology, Almaty (Kazakhstan)

2004-07-01

Full text: In this work results of analysis of anisotropy and hyperfine structure in EPR spectra of paramagnetic defects in irradiated samples of beryllium ceramics are presented. To explain peculiarities in a shape and parameters of the EPR spectrum hyperfine structure in beryllium ceramics, we have analyzed several versions of model representations for the radiation-induced paramagnetic defects uniformly distributed in a sample as well as for cluster defects which hyperfine structure is determined by interactions between electrons and nuclei of impurity atoms (S=1/2) and which are characterized by anisotropy in the g factors. Calculations of a shape of the uniformly widened EPR spectra are carried out by the model of random interactions between electron spins. The EPR spectra, widened at the expense of anisotropy in the g factors, are calculated by the following equation: g({delta})=[2({omega}-{omega}{sub 0})+{alpha}]{sup -1/2}, where {omega}{sub 0}={gamma}H{sub 0}, {alpha} is the quantify proportional to the anisotropy shift. To describe wings of spectral lines, where the equation doesn't work, we use the Gaussian function. To determine the frequency of precession of electron spins packages with local concentration N{sub loc}, the following expression is used: {omega}={omega}{sub 0}+1/2{alpha}(3cos{sup 2}{theta}-1), where {theta} is an angle between the symmetry axis and the direction of the external magnetic field. It is shown that the best agreement between the calculated and experimental EPR spectra is observed with the following computational model: paramagnetic radiation defects are distributed uniformly over a ceramics sample, and the g factors of its EPR spectra have the anisotropy typical for dipole-dipole interaction in powder samples. By results of the data we obtained, it's clear that in future we'll need in more detailed information than that published in scientific journals about formation of the paramagnetic defect EPR spectra structure in

Atomic Data for the CHIANTI Database

Science.gov (United States)

Bhatia, Anand K.; Landi, E.

2012-01-01

The CHIANTI spectral code consists of an atomic database and a suite of computer programs to calculate the optically thin spectrum of astrophysical objects and to carry out spectroscopic plasma diagnostics. The database includes atomic energy levels, wavelengths, radiative transition rates, collisional excitation, ionization and recombination rate coefficients, as well as data to calculate free-free, free-bound and two-photon continuum emission. In recent years, we have been pursuing a program to calculate atomic data for ions whose lines have been observed in astrophysical spectra but have been neglected in the literature, and to provide CHIANTI with all the data necessary to predict line intensities. There are two types of such ions: those for which calculations are available for low-energy configurations but not for high-energy configurations (i.e., C-like, N-like, O-like systems), and ions that have never or only seldom been studied. This poster will summarize the current status of this project and indicate the future activities .

Experimental spectrum of reactor antineutrinos and spectra of main fissile isotopes

Energy Technology Data Exchange (ETDEWEB)

Sinev, V. V., E-mail: vsinev@pcbai10.inr.ruhep.ru [Russian Academy of Sciences, Institute for Nuclear Research (Russian Federation)

2013-05-15

Within the period between the years 1988 and 1990, the spectrum of positrons from the inverse-beta-decay reaction on a proton was measured at the Rovno atomic power plant in the course of experiments conducted there. The measured spectrum has the vastest statistics in relation to other neutrino experiments at nuclear reactors and the lowest threshold for positron detection. An experimental reactor-antineutrino spectrum was obtained on the basis of this positron spectrum and was recommended as a reference spectrum. The spectra of individual fissile isotopes were singled out from the measured antineutrino spectrum. These spectra can be used to analyze neutrino experiments performed at nuclear reactors for various compositions of the fuel in the reactor core.

An MS-DOS-based program for analyzing plutonium gamma-ray spectra

International Nuclear Information System (INIS)

Ruhter, W.D.; Buckley, W.M.

1989-01-01

A plutonium gamma-ray analysis system that operates on MS-DOS-based computers has been developed for the International Atomic Energy Agency (IAEA) to perform in-field analysis of plutonium gamma-ray spectra for plutonium isotopics. The program titled IAEAPU consists of three separate applications: (1) a data-transfer application for transferring spectral data from a CICERO multichannel analyzer to a binary data file, (2) a data-analysis application to analyze plutonium gamma-ray spectra for plutonium isotopic ratios and weight percents of total plutonium, (3) and a data-quality assurance application to check spectral data for proper data-acquisition setup and performance. Volume 2 describes the operations of these applications and the installation and maintenance of the software

EUV Spectra of High Z Impurities from Large Helical Device and Atomic Data

International Nuclear Information System (INIS)

Kato, T.; Suzuki, C.; Funaba, H.; Sato, K.; Murakami, I.; Kato, D.; Sakaue, H.; O’Sullivan, G.; Harte, C.; White, J.; D’Arcy, R.; Tanuma, H.; Nakamura, N.

2017-01-01

The results of experiments on high Z impurity injection in the Large Helical Device at the National Institute for Fusion Science are described. Spectra from Xe, Sn and W ions were recorded in the extreme ultraviolet spectral region. Two different situations were observed in the case of Xe and Sn, depending on whether or not the plasma underwent radiative collapse. If the plasma was stable, the spectrum consisted of a number of strong lines and in both cases the strongest contribution was from 4p - 4d transitions of Cu-like ions. If the plasma underwent radiative collapse in each case it was dominated by an intense unresolved transition array with some strong lines overlapping it resulting from 4p 6 4d m - 4p 5 4d m+1 + 4p 6 4d m-1 4f transitions. For tungsten, radiative collapse was not observed though the spectrum here was dominated by the same array which lies between 4.5 and 7 nm with some additional contribution at the same wavelength from 4d 10 4f m - 4d 9 4f m+1 and 4d 10 4f m - 4d 10 4f m-1 5d transitions in lower stages also. From observation and comparison with other sources, it is shown that the spectra are dominated by resonance transitions to the ground state of the emitting ions, in marked contrast to results from charge exchange spectra that had been recorded to assist with ion stage separation. In the case of tungsten, no sharp lines are seen though the profile of the unresolved array structure changes with plasma temperature and the origin of these changes can be traced to differences in the populations of contributing ions. New assignments for lines of Xe XVIII, Sn XIX and Sn XVII of 4p - 4d transitions are listed in Tables. Strong lines of W, Xe and Sn ions in EUV range are also tabulated. (author)

The molecular, electronic structures and vibrational spectra of metal-free, N,N'-dideuterio and magnesium tetra-2,3-pyridino-porphyrazines: Density functional calculations.

Science.gov (United States)

Liu, Zhongqiang; Zhang, Xianxi; Zhang, Yuexing; Li, Renjie; Jiang, Jianzhuang

2006-10-01

A theoretical investigation of the fully optimized geometries and electronic structures of the metal-free (TPdPzH(2)), N,N'-dideuterio (TPdPzD(2)), and magnesium (TPdPzMg) tetra-2,3-pyridino-porphyrazine has been conducted based on density functional theory. The optimized geometries at density functional theory level for these compounds are reported here for the first time. A comparison between the different molecules for the geometry, molecular orbital, and atomic charge is made. The substituent effect of the N atoms on the molecular structures of these compounds is discussed. The IR and Raman spectra for these three compounds have also been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH, NM, and pyridine ring vibrational bands in the IR and Raman spectra have been made based on assistance of animated pictures. The simulated IR spectra of TPdPzH(2) are compared with the experimental absorption spectra, and very good consistency has been found. The isotope effect on the IR and Raman spectra is also discussed.

Effects of phonon broadening on x-ray near-edge spectra in molecular crystals

Science.gov (United States)

Vinson, John; Jach, Terrence; Elam, Tim; Denlinger, Jonathon

2014-03-01

Calculations of near-edge x-ray spectra are often carried out using the average atomic coordinates from x-ray or neutron scattering experiments or from density functional theory (DFT) energy minimization. This neglects disorder from thermal and zero-point vibrations. Here we look at the nitrogen K-edge of ammonium chloride and ammonium nitrate, comparing Bethe-Salpeter calculations of absorption and fluorescence to experiment. We find that intra-molecular vibrational effects lead to significant, non-uniform broadening of the spectra, and that for some features zero-point motion is the primary source of the observed shape.

Research and development prospects for the atomic uranium laser isotope separation process. Research report 442

International Nuclear Information System (INIS)

Janes, G.S.; Forsen, H.K.; Levy, R.H.

1977-06-01

Research and development activities are being conducted on many aspects of the atomic uranium laser isotope separation process. Extensive laser spectroscopy studies have been made in order to identify attractive multi-step selective ionization schemes. Using low density (10 10 atoms/cm 3 ) apparatus, the excited state spectra of atomic uranium have been investigated via multiple step laser excitation and photoionization studies using two, three and four pulsed lasers. Observation of the spectra was accomplished by observing the yield of 235 U and 238 U ions as a function of the wavelength, intensities and delays of the various lasers. These data yielded information on the photoexcitation and photoionizatin cross sections, and on the location, J values, lifetimes, isotope shifts and hyperfine structure of the various atomic levels of uranium. Experiments on selective ionization of uranium vapor by multiple step laser excitation followed by ion extraction at 10 13 atoms/cm 3 density have produced 6% enriched 235 U. These indicate that this process is well adapted to produce light water reactor fuel but less suitable for highly enriched material. Application has been made for license for a 1979 experimental facility to provide data for a mid-1980 commercial plant

Mass Spectra Analyses of Amides and Amide Dimers of Steviol, Isosteviol, and Steviolbioside

Directory of Open Access Journals (Sweden)

Lin-Wen Lee

2012-01-01

Full Text Available The mass spectra of a series of stevioside analogues including the amide and dimer compounds of steviol, isosteviol, and steviolbioside were examined. Positive ion mass spectral fragmentation of new steviol, isosteviol, and steviolbioside amides and the amide dimers are reported and discussed. The techniques included their synthesis procedures, fast-atom bombardment (FAB, and LC/MS/MS mass spectra. Intense [M+H]+ and [M+Na]+ ion peaks were observed on the FAB and ESI spectra. LC/MS/MS also yielded ES+ and ES− ion peaks that fairly agreed with the results of the FAB and ESI studies. Mass spectral analysis of compounds 4p-q, 5a-g, 6, and 7 revealed the different cleavage pathway patterns that can help in identifying the structures of steviolbioside and its amide derivatives.

FTIR and FT-Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5-bromouracil

Czech Academy of Sciences Publication Activity Database

Rastogi, V.K.; Palafox, M. A.; Mittal, L.; Peica, N.; Keifer, W.; Lang, Kamil; Ojha, S.P.

2007-01-01

Roč. 38, č. 10 (2007), s. 1227-1241 ISSN 0377-0486 Institutional research plan: CEZ:AV0Z40320502 Keywords : FTIR and FT-Raman spectra * density functional computations * molecular geometry Subject RIV: CA - Inorganic Chemistry Impact factor: 3.514, year: 2007

Hydrogen atom in a magnetic field: Ghost orbits, catastrophes, and uniform semiclassical approximations

International Nuclear Information System (INIS)

Main, J.; Wunner, G.

1997-01-01

Applying closed-orbit theory to the recurrence spectra of the hydrogen atom in a magnetic field, one can interpret most, but not all, structures semiclassically in terms of closed classical orbits. In particular, conventional closed-orbit theory fails near bifurcations of orbits where semiclassical amplitudes exhibit unphysical divergences. Here we analyze the role of ghost orbits living in complex phase space. The ghosts can explain resonance structures in the spectra of the hydrogen atom in a magnetic field at positions where no real orbits exist. For three different types of catastrophes, viz. fold, cusp, and butterfly catastrophes, we construct uniform semiclassical approximations and demonstrate that these solutions are completely determined by classical parameters of the real orbits and complex ghosts. copyright 1997 The American Physical Society

Matrix isolation infrared spectra of O2 and N2 insertion reactions with atomic uranium

International Nuclear Information System (INIS)

Hunt, R.D.; Toth, L.M.; Yustein, J.T.; Andrews, L.

1993-01-01

Laser ablation of refractory metals can be an effective source of vapor for matrix isolation IR studies. This combination of techniques was used for the first time to study the mechanisms of U vapor reactions with atmospheric components. U atoms and O 2 were codeposited with excess Ar at 12 K. The dominant codeposition products were UO 2 and UO 3 . In contrast, the UO yield was always small because UO 2 is formed by an insertion mechanism. This mechanism was verified in the 16 O 2 / 18 O 2 experiments which failed to produce 16 OU 18 O. The effects of UV photolysis and matrix annealings were also examined. The U atoms and O 2 reaction requires little or no activation energy since UO 2 was formed from cold reagents. New charge-transfer species, (UO 2+ 2 )(O 2- 2 ) and (UO + 2 )(O - 2 ), and a weak complex, UO 3 --O 2 , were primarily produced under conditions which favored further O 2 reactions. Similar U atom and N 2 experiments produced only linear NUN which is also produced by an insertion mechanism. This U reaction represents the first time that atom was observed breaking and inserting into the triple bond of N 2 . Photolysis dramatically increased the NUN yield by 3-fold. Matrix annealings produced weak UN 2 --N 2 and UN 2 --2N 2 complexes

Matrix isolation infrared spectra of O2 and N2 insertion reactions with atomic uranium

Science.gov (United States)

Hunt, Rodney D.; Toth, L. Mac; Yustein, Jason T.; Andrews, Lester

1993-10-01

Laser ablation of refractory metals can be an effective source of vapor for matrix isolation IR studies. This combination of techniques was used for the first time to study the mechanisms of U vapor reactions with atmospheric components. U atoms and O2 were codeposited with excess Ar at 12 K. The dominant codeposition products were UO2 and UO3. In contrast, the UO yield was always small because UO2 is formed by an insertion mechanism. This mechanism was verified in the 16O2/18O2 experiments which failed to produce 16OU18O. The effects of UV photolysis and matrix annealings were also examined. The U atoms and O2 reaction requires little or no activation energy since UO2 was formed from cold reagents. New charge-transfer species, (UO2+2)(O2-2) and (UO+2)(O-2), and a weak complex, UO3-O2, were primarily produced under conditions which favored further O2 reactions. Similar U atom and N2 experiments produced only linear NUN which is also produced by an insertion mechanism. This U reaction represents the first time that atom was observed breaking and inserting into the triple bond of N2. Photolysis dramatically increased the NUN yield by 3-fold. Matrix annealings produced weak UN2-N2 and UN2-2N2 complexes.

Quantum-orbit theory of high-order atomic processes in strong fields

International Nuclear Information System (INIS)

Milosevic, D.B.

2005-01-01

Full text: Atoms submitted to strong laser fields can emit electrons and photons of very high energies. These processes find a highly intuitive and also quantitative explanation in terms of Feynman's path integral and the concept of quantum orbits. The quantum-orbit formalism is particularly useful for high-order atomic processes in strong laser fields. For such multi-step processes there is an intermediate step during which the electron is approximately under the influence of the laser field only and can absorb energy from the field. This leads to the appearance of the plateau structures in the emitted electron or photon spectra. Usual examples of such processes are high-order harmonic generation (HHG) and high-order above threshold ionization (HATI). These structures were also observed in high-order above-threshold detachment, laser-assisted x-ray-atom scattering, laser-assisted electron-ion recombination, and electron-atom scattering. We will present high-order strong-field approximation (SFA) and show how the quantum-orbit formalism follows from it. This will be done for various above-mentioned processes. For HHG a classification of quantum orbits will be given [10) and generalized to the presence of a static field. The low-energy part of the HHG spectra and the enhancement of HHG near the channel closings can be explained taking into account a large number of quantum orbits. For HATI we will concentrate on the case of few-cycle laser pulse. The influence of the carrier-envelope relative phase on the HATI spectrum can easily be explained in terms of quantum orbits. The SFA and the quantum-orbit results will be compared with the results obtained by Dieter Bauer using ab initio solutions of the time-dependent Schroedinger equation. It will be shown that the Coulomb effects are important for low-energy electron spectra. Refs. 11 (author)

Atomic-scale microstructures, Raman spectra and dielectric properties of cubic pyrochlore-typed Bi1.5MgNb1.5O7 dielectric ceramics

KAUST Repository

Li, Yangyang

2014-07-01

Single-phase cubic pyrochlore-typed Bi1.5MgNb 1.5O7 (BMN) dielectric ceramics were synthesized at temperatures of 1050-1200 °C by solid-state reaction method. Their atomic-scale microstructures and dielectric properties were investigated. X-ray diffraction patterns revealed that the BMN ceramics had an average cubic pyrochlore structure, whereas the Raman spectra indicated that they had an essentially cubic symmetry with small local deviations at the A and O\\' sites of the cubic pyrochlore structure. This was confirmed by selected electron area diffraction (SAED) patterns, where the reflections of {442} (not allowed in the cubic pyrochlore with Fd3̄m symmetry) were clearly observed. SEM and TEM images revealed that the average grain size was increased with the sintering temperature, and an un-homogeneous grain growth was observed at high temperatures. HRTEM images and SAED patterns revealed the single-crystalline nature of the BMN ceramic grains. Energy dispersive spectroscopy (EDS) elemental mapping studies indicated that the compositional distributions of Bi, Mg, Nb and O elements in the ceramic grains were homogenous, and no elemental precipitation was observed at the grain boundary. Quantitative EDS data on ceramic grains revealed the expected cationic stoichiometry based on the initial composition of Bi1.5MgNb1.5O7. Dielectric constants of all the BMN samples exhibited almost frequency independent characteristic in the frequency range of 102-106 Hz, and the highest value was 195 for the BMN ceramics sintered at sintered at 1150 °C with the highest bulk density. The dielectric losses were stable and less than 0.002 in the frequency range of 102-105 Hz. The high dielectric constants of the present BMN samples can be ascribed to the local atomic deviations at the A and O\\' sites from the ideal atomic positions of the pyrochlore structure, which affect the different polarization mechanisms in the BMN ceramics, and which in turn enhance the dielectric

Atomic-scale microstructures, Raman spectra and dielectric properties of cubic pyrochlore-typed Bi1.5MgNb1.5O7 dielectric ceramics

KAUST Repository

Li, Yangyang; Zhu, Xinhua; Al-Kassab, Talaat

2014-01-01

Single-phase cubic pyrochlore-typed Bi1.5MgNb 1.5O7 (BMN) dielectric ceramics were synthesized at temperatures of 1050-1200 °C by solid-state reaction method. Their atomic-scale microstructures and dielectric properties were investigated. X-ray diffraction patterns revealed that the BMN ceramics had an average cubic pyrochlore structure, whereas the Raman spectra indicated that they had an essentially cubic symmetry with small local deviations at the A and O' sites of the cubic pyrochlore structure. This was confirmed by selected electron area diffraction (SAED) patterns, where the reflections of {442} (not allowed in the cubic pyrochlore with Fd3̄m symmetry) were clearly observed. SEM and TEM images revealed that the average grain size was increased with the sintering temperature, and an un-homogeneous grain growth was observed at high temperatures. HRTEM images and SAED patterns revealed the single-crystalline nature of the BMN ceramic grains. Energy dispersive spectroscopy (EDS) elemental mapping studies indicated that the compositional distributions of Bi, Mg, Nb and O elements in the ceramic grains were homogenous, and no elemental precipitation was observed at the grain boundary. Quantitative EDS data on ceramic grains revealed the expected cationic stoichiometry based on the initial composition of Bi1.5MgNb1.5O7. Dielectric constants of all the BMN samples exhibited almost frequency independent characteristic in the frequency range of 102-106 Hz, and the highest value was 195 for the BMN ceramics sintered at sintered at 1150 °C with the highest bulk density. The dielectric losses were stable and less than 0.002 in the frequency range of 102-105 Hz. The high dielectric constants of the present BMN samples can be ascribed to the local atomic deviations at the A and O' sites from the ideal atomic positions of the pyrochlore structure, which affect the different polarization mechanisms in the BMN ceramics, and which in turn enhance the dielectric constants of

Atomic-layer-resolved analysis of surface magnetism by diffraction spectroscopy

International Nuclear Information System (INIS)

Matsui, Fumihiko; Matsushita, Tomohiro; Daimon, Hiroshi

2010-01-01

X-ray absorption near edge structure (XANES) and X-ray magnetic circular dichroism (XMCD) measurements by Auger-electron-yield detection are powerful analysis tools for the electronic and magnetic structures of surfaces, but all the information from atoms within the electron mean-free-path range is summed into the obtained spectrum. In order to investigate the electronic and magnetic structures of each atomic layer at subsurface, we have proposed a new method, diffraction spectroscopy, which is the combination of X-ray absorption spectroscopy and Auger electron diffraction (AED). From a series of measured thickness dependent AED patterns, we deduced a set of atomic-layer-specific AED patterns arithmetically. Based on these AED patterns, we succeeded in disentangling obtained XANES and XMCD spectra into those from different atomic layers.

Beta spectra. II-Positron spectra

International Nuclear Information System (INIS)

Grau, A.; Garcia-Torano, E.

1981-01-01

Using the Fermi theory of beta decay, the beta spectra for 30 positron emitters have been computed, introducing a correction factor for unique forbidden transitions. The spectra are ploted vs. energy, once normalised, and tabulated with the related Fermi functions. The average and median energies are calculated. (author)

The characteristics of ESR and 3-D TL spectra of diamonds

International Nuclear Information System (INIS)

Liu Shunsheng; Lu Xu; Fu Huifang

2003-01-01

Electron Spin Resonance (ESR) and 3-dimensional Thermoluminescence (3-D TL) spectra of natural diamond, high temperature-high pressure artificial diamond and high temperature-low pressure chemical vapor deposited (CVD) diamond were determined. The characteristics of spectra have been studied. It is found that isolated nitrogen, nitrogen exchange pair and nitrogen atom pair (S=1) are main forms of electron spin resonance nitrogen in natural and high temperature-high pressure artificial diamonds. The spectrum of CVD diamond is sampler, and contains only one peak caused by suspended bond of unsaturated carbon ones. For 3-D TL spectra, natural diamond has two peaks (∼370 nm and ∼510 nm) in 100-200 degree C temperature range, high temperature-high pressure artificial diamond only has ∼370 nm peak, and CVD diamond only has ∼500 nm peak. These characteristics would be useful for the quality inspection and classification of diamonds, as well as for the study of geologic actions associated with natural diamond

BETA SPECTRA. I. Negatrons spectra

International Nuclear Information System (INIS)

Grau Malonda, A.; Garcia-Torano, E.

1978-01-01

Using the Fermi theory of beta decay, the beta spectra for 62 negatrons emitters have been computed introducing a correction factor for unique forbidden transitions. These spectra are plotted vs. energy, once normal i sed, and tabulated with the related Fermi functions. The average and median energies are calculated. (Author)

X-ray fluorescence/Auger-electron coincidence spectroscopy of vacancy cascades in atomic argon

International Nuclear Information System (INIS)

Arp, U.

1996-01-01

Argon L 2.3 -M 2.3 M 2.3 Auger-electron spectra were measured in coincidence with Kα fluorescent x-rays in studies of Ar K-shell vacancy decays at several photon energies above the K-threshold and on the 1s-4p resonance in atomic argon. The complex spectra recorded by conventional electron spectroscopy are greatly simplified when recorded in coincidence with fluorescent x-rays, allowing a more detailed analysis of the vacancy cascade process. The resulting coincidence spectra are compared with Hartree-Fock calculations which include shake-up transitions in the resonant case. Small energy shifts of the coincidence electron spectra are attributed to post-collision interaction with 1s photoelectrons

Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra.

Science.gov (United States)

Umari, P; Pasquarello, Alfredo

2005-09-23

We determine the fraction f of B atoms belonging to boroxol rings in vitreous boron oxide through a first-principles analysis. After generating a model structure of vitreous B2O3 by first-principles molecular dynamics, we address a large set of properties, including the neutron structure factor, the neutron density of vibrational states, the infrared spectra, the Raman spectra, and the 11B NMR spectra, and find overall good agreement with corresponding experimental data. From the analysis of Raman and 11B NMR spectra, we yield consistently for both probes a fraction f of approximately 0.75. This result indicates that the structure of vitreous boron oxide is largely dominated by boroxol rings.

The bremsstrahlung induced by 0.3-2 keV electron scattering by Ar atoms

International Nuclear Information System (INIS)

Gnatchenko, E.V.; Tkachenko, A.A.; Verkhovtseva, E.T.

2002-01-01

The differential spectra of a bremsstrahlung resulting from a 0.3-2 keV electron scattering by Ar atoms are studied. Photon energies within the ultrasoft X-ray band from 124 to 190.8 eV, which is characterized by the low dynamic polarizability of the Ar atom, are considered. For the entire spectrum of photon energies (124-190.8 eV), the intensity of the bremsstrahlung differential spectra first grows with an increase in the electron energy from 0.3 to 0.7 keV and then decreases as the electron energy increases from 0.7 to 2 keV. The increase in intensity is directly proportional, and the decrease is inversely proportional to the square root of the energy of the scattered electrons. Within the context of a 'low-energy' approximation, the increase in the number of photons with the electron energy is due to the contribution of the atomic excitation and ionization channels being available during the bremsstrahlung process

Quadratic Zeeman spectra for the hydrogen atom by means of semiclassical quantization

International Nuclear Information System (INIS)

Hasegawa, Hiroshi; Adachi, Satoshi

1988-01-01

The elliptic cylindrical coordinates of type I adapted to the Fock hypersphere in momentum space of the Kepler motion and their canonical momenta are used to construct an analytic form of the classical action integrals which yield an adequate parametrization of the KAM (Kolmogorov-Arnold-Moser) tori of the Kepler trajectories weakly perturbed by a uniform magnetic field. The semiclassical quantization formula so provided presents a prototype of the exact EBK (Einstein-Brillouin-Keller) quantization scheme, and the resulting quantized energies vs the magnetic field strength correspond to the quadratic Zeeman spectra of each Rydberg multiplet lifted by the perturbation. (author)

QCD's Partner Needed for Mass Spectra and Parton Structure Functions

International Nuclear Information System (INIS)

Kim, Y.S.

2009-01-01

as in the case of the hydrogen atom, bound-state wave functions are needed to generate hadronic spectra. For this purpose, in 1971, Feynman and his students wrote down a Lorentz-invariant harmonic oscillator equation. This differential equation has one set of solutions satisfying the Lorentz-covariant boundary condition. This covariant set generates Lorentz-invariant mass spectra with their degeneracies. Furthermore, the Lorentz-covariant wave functions allow us to calculate the valence parton distribution by Lorentz-boosting the quark-model wave function from the hadronic rest frame. However, this boosted wave function does not give an accurate parton distribution. The wave function needs QCD corrections to make a contact with the real world. Likewise, QCD needs the wave function as a starting point for calculating the parton structure function. (author)

Emission and electron transitions in an atom interacting with an ultrashort electromagnetic pulse

International Nuclear Information System (INIS)

Matveev, V.I.

2003-01-01

Electron transitions and emission of an atom interacting with a spatially inhomogeneous ultrashort electromagnetic pulse are considered. The excitation and ionization probabilities are obtained as well as the spectra and cross sections of the reemission of such a pulse by atoms. By way of an example, one- and two-electron inelastic processes accompanying the interaction of ultrashort pulses with hydrogen- and helium-like atoms are considered. The developed technique makes it possible to take into account exactly the spatial nonuniformity of the ultrashort pulse field and photon momenta in the course of reemission

X-ray absorption spectra and emission spectra of plasmas

International Nuclear Information System (INIS)

Peng Yonglun; Yang Li; Wang Minsheng; Li Jiaming

2002-01-01

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

Nitrogen Atom Energy Distributions in a Hollow-cathode Planar Sputtering Magnetron

International Nuclear Information System (INIS)

Ruzic, D.N.; Goeckner, M.J.; Cohen, S.A.; Wang, Zhehui

1999-01-01

Energy distributions of N atoms in a hollow-cathode planar sputtering magnetron were obtained by use of optical emission spectroscopy. A characteristic line, N I 8216.3 , well-separated from molecular nitrogen emission bands, was identified. Jansson's nonlinear spectral deconvolution method, refined by minimization of χ w ampersand sup2; , was used to obtain the optimal deconvolved spectra. These showed nitrogen atom energies from 1 eV to beyond 500 eV. Based on comparisons with VFTRIM results, we propose that the energetic N atoms are generated from N 2 + ions after these ions are accelerated through the sheath and dissociatively reflect from the cathode

Bichromatic electromagnetically induced transparency in cold rubidium atoms

International Nuclear Information System (INIS)

Wang, J.; Jiang, K.J.; Zhan, M.S.; Zhu Yifu

2003-01-01

In a three-level atomic system coupled by two equal-amplitude laser fields with a frequency separation 2δ, a weak probe field exhibits a multiple-peaked absorption spectrum with a constant peak separation δ. The corresponding probe dispersion exhibits steep normal dispersion near the minimum absorption between the multiple absorption peaks, which leads to simultaneous slow group velocities for probe photons at multiple frequencies separated by δ. We report an experimental study in such a bichromatically coupled three-level Λ system in cold 87 Rb atoms. The multiple-peaked probe absorption spectra under various experimental conditions have been observed and compared with the theoretical calculations

International bulletin on atomic and molecular data for fusion. No. 46

International Nuclear Information System (INIS)

Botero, J.

1993-06-01

The bulletin is published by the International Atomic Energy Agency to provide atomic and molecular data relevant to fusion research and technology. In Part I the indexed papers are listed separately for (i) structure and spectra (energy levels, wavelengths; transition probabilities, oscillator strengths; interatomic potentials); (ii) atomic and molecular collisions (photon collisions; electron collisions; heavy-particle collisions; homonuclear sequences; isoelectronic sequences), and (iii) surface interactions (sputtering; chemical reactions; trapping and detrapping; surface damage; blistering, flaking; secondary electron emission). Part II contains the bibliographic data for the above listed topics and for high energy laser- and beam-matter interaction; interaction of atomic particles with fields. The atomic and molecular data needs in fusion research, as identified during the IAEA Consultants' Meeting on 'Atomic and Molecular Database for Hydrogen Recycling and Helium Exhaust from Fusion Reactors', June 1992, Vienna, are listed, covering (i) atomic and molecular collision processes, (ii) particle-surface interaction processes, and (iii) the status of data bases on atomic and molecular data and plasma-surface interactions. News on the ALADDIN (A labelled Atomic Data INterface) system is provided. Finally, a list of evaluated atomic and molecular data bases is provided

Inclusive spectra of mesons with large transverse momenta in proton-nuclear collisions at high energies

International Nuclear Information System (INIS)

Lykasov, G.I.; Sherkhonov, B.Kh.

1982-01-01

Basing on the proposed earlier quark model of hadron-nucleus processes with large transverse momenta psub(perpendicular) the spectra of π +- , K +- meson production with large psub(perpendicular) in proton-nucleus collisions at high energies are calculated. The performed comparison of their dependence of the nucleus-target atomic number A with experimental data shows a good agreement. Theoretical and experimental ratios of inclusive spectra of K +- and π +- mesons in the are compared. Results of calculations show a rather good description of experimental data on large psub(perpendicular) meson production at high energies

Re-evaluation of atomic bomb radiation

International Nuclear Information System (INIS)

Okajima, Shunzo

1984-01-01

The background and current status of the re-evaluation of atomic bomb (A-bomb) radiation doses are presented. Problems in re-evaluating radiation doses are discussed: spectra of gamma-rays and neutrons emitted in the air, A-bomb structures, and meterological elements should be taken into account. In Japan, in an attempt to estimate A-bomb radiation doses, radioactive residues contained in roof tiles, bricks, rocks, and teeth and shell button of clothes are being actually measured. (Namekawa, K.)

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

DEFF Research Database (Denmark)

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

2017-01-01

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

Photoexcitation and ionization of hydrogen atom confined in Debye environment

International Nuclear Information System (INIS)

Lumb, S.; Lumb, S.; Nautiyal, V.

2015-01-01

The dynamics of a hydrogen atom confined in an impenetrable spherical box and under the effect of Debye screening, in the presence of intense short laser pulses of few femtosecond is studied in detail. The energy spectra and wave functions have been calculated using Bernstein polynomial (B-polynomial) method. Variation of transition probabilities for various transitions due to changes in Debye screening length, confinement radius as well as the parameters characterizing applied laser pulse is studied and explained. The results are found to be in good agreement with the results obtained by others. The photoexcitation and ionization of the atom strongly depend on confinement radius and screening parameter. For small confinement radii and for some values of screening parameter the atom is found to be ionized easily. The dynamics of the atom can be easily controlled by varying pulse parameters

Constructing theoretical M-shell spectra for Mg-like Au through Cl-like Au ions in gold plasma diagnostics

International Nuclear Information System (INIS)

Hamasha, Safeia; Alshaiub, Rania

2012-01-01

The theoretical atomic structure and spectra data for electric dipole transitions in six gold ions (Au 67+ through Au 62+ ) are produced using the flexible atomic code (FAC). The produced data contain energy levels, radiative transition rates and oscillator strengths with Δn≠0 (n = 3 → 4, 5, 6, 7). All M-shell strong lines for the six gold ions are also identified. The produced data and constructed spectra revealed the presence of a wide variety of ionization stages of Au with several blended spectral lines in the spectral range (1.7-4.4 Å). Calculated energy levels are compared against published values, which were calculated using the multi-reference many body perturbation theory that includes higher order quantum electrodynamics corrections effects. Favorable agreement with <0.26% difference was observed.

Pulsed-laser atom-probe field-ion microscopy

International Nuclear Information System (INIS)

Kellogg, G.L.; Tsong, T.T.

1980-01-01

A time-of-flight atom-probe field-ion microscope has been developed which uses nanosecond laser pulses to field evaporate surface species. The ability to operate an atom-probe without using high-voltage pulses is advantageous for several reasons. The spread in energy arising from the desorption of surface species prior to the voltage pulse attaining its maximum amplitude is eliminated, resulting in increased mass resolution. Semiconductor and insulator samples, for which the electrical resistivity is too high to transmit a short-duration voltage pulse, can be examined using pulsed-laser assisted field desorption. Since the electric field at the surface can be significantly smaller, the dissociation of molecular adsorbates by the field can be reduced or eliminated, permitting well-defined studies of surface chemical reactions. In addition to atom-probe operation, pulsed-laser heating of field emitters can be used to study surface diffusion of adatoms and vacancies over a wide range of temperatures. Examples demonstrating each of these advantages are presented, including the first pulsed-laser atom-probe (PLAP) mass spectra for both metals (W, Mo, Rh) and semiconductors (Si). Molecular hydrogen, which desorbs exclusively as atomic hydrogen in the conventional atom probe, is shown to desorb undissociatively in the PLAP. Field-ion microscope observations of the diffusion and dissociation of atomic clusters, the migration of adatoms, and the formation of vacancies resulting from heating with a 7-ns laser pulse are also presented

Hydrogenated fullerenes in space: FT-IR spectra analysis

Energy Technology Data Exchange (ETDEWEB)

El-Barbary, A. A. [Physics Department, Faculty of Education, Ain-Shams University, Cairo, Egypt Physics Department, Faculty of Science, Jazan University, Jazan (Saudi Arabia)

2016-06-10

Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C{sub 20} and C{sub 60} fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H{sub 2} molecule at peak around 4440 cm{sup −1}. However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

Hydrogenated fullerenes in space: FT-IR spectra analysis

International Nuclear Information System (INIS)

El-Barbary, A. A.

2016-01-01

Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C 20 and C 60 fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H 2 molecule at peak around 4440 cm −1 . However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

Single atom identification by energy dispersive x-ray spectroscopy

International Nuclear Information System (INIS)

Lovejoy, T. C.; Dellby, N.; Krivanek, O. L.; Ramasse, Q. M.; Falke, M.; Kaeppel, A.; Terborg, R.; Zan, R.

2012-01-01

Using aberration-corrected scanning transmission electron microscope and energy dispersive x-ray spectroscopy, single, isolated impurity atoms of silicon and platinum in monolayer and multilayer graphene are identified. Simultaneously acquired electron energy loss spectra confirm the elemental identification. Contamination difficulties are overcome by employing near-UHV sample conditions. Signal intensities agree within a factor of two with standardless estimates.

A new miniaturized negative-index meta-atom for tri-band applications

Directory of Open Access Journals (Sweden)

Hossain Mohammad Jakir

2017-07-01

Full Text Available In this paper, a miniature negative index meta-atom was designed; simulated, fabricated and measured based on parallel incidence of electromagnetic wave that can maintain a tri-band applications in microwave spectra. Compare to the other multi-band conventional metamaterial, the proposed meta-atom structure allows miniaturization factor and follows better effective medium ratio (EMR. Finite-integration technique (FIT based computer simulation technology (CST electromagnetic simulator was adopted to examine the design of the meta-atom. It exhibits tri-band response in conjunction with backward wave property over a certain frequency band in the microwave regime. Furthermore, the effective medium ratio is considerably improved compared to previously reported metamaterial. Moreover, few parametric analyses were done with the meta-atom. The size, scattering parameters and effective medium parameters of the proposed negative index miniaturized meta-atom is appropriate for tri-band applications.

Noise squeezing of fields that bichromatically excite atoms in a cavity.

Science.gov (United States)

Li, Lingchao; Hu, Xiangming; Rao, Shi; Xu, Jun

2016-11-14

It is well known that bichromatic excitation on one common transition can tune the emission or absorption spectra of atoms due to the modulation frequency dependent non-linearities. However little attention has been focused on the quantum dynamics of fields under bichromatic excitation. Here we present dissipative effects on noise correlations of fields in bichromatic interactions with atoms in cavities. We first consider an ensemble of two-level atoms that interacts with the two cavity fields of different frequencies and considerable amplitudes. By transferring the atom-field nonlinearities to the dressed atoms we separate out the dissipative interactions of Bogoliubov modes with the dressed atoms. The Bogoliubov mode dissipation establishes stable two-photon processes of two involved fields and therefore leads to two-mode squeezing. As a generalization, we then consider an ensemble of three-level Λ atoms for cascade bichromatic interactions. We extract the Bogoliubov-like four-mode interactions, which establish a quadrilateral of the two-photon processes of four involved fields and thus result in four-mode squeezing.

Far-infrared spectra of yttrium-doped gold clusters Au(n)Y (n=1-9).

Science.gov (United States)

Lin, Ling; Claes, Pieterjan; Gruene, Philipp; Meijer, Gerard; Fielicke, André; Nguyen, Minh Tho; Lievens, Peter

2010-06-21

The geometric, spectroscopic, and electronic properties of neutral yttrium-doped gold clusters Au(n)Y (n=1-9) are studied by far-infrared multiple photon dissociation (FIR-MPD) spectroscopy and quantum chemical calculations. Comparison of the observed and calculated vibrational spectra allows the structures of the isomers present in the molecular beam to be determined. Most of the isomers for which the IR spectra agree best with experiment are calculated to be the energetically most stable ones. Attachment of xenon to the Au(n)Y cluster can cause changes in the IR spectra, which involve band shifts and band splittings. In some cases symmetry changes, as a result of the attachment of xenon atoms, were also observed. All the Au(n)Y clusters considered prefer a low spin state. In contrast to pure gold clusters, which exhibit exclusively planar lowest-energy structures for small sizes, several of the studied species are three-dimensional. This is particularly the case for Au(4)Y and Au(9)Y, while for some other sizes (n=5, 8) the 3D structures have an energy similar to that of their 2D counterparts. Several of the lowest-energy structures are quasi-2D, that is, slightly distorted from planar shapes. For all the studied species the Y atom prefers high coordination, which is different from other metal dopants in gold clusters.

Scattering of an ultrashort electromagnetic radiation pulse by an atom in a broad spectral range

International Nuclear Information System (INIS)

Astapenko, V. A.

2011-01-01

The scattering of an ultrashort electromagnetic pulse by atomic particles is described using a consistent quantum-mechanical approach taking into account excitation of a target and nondipole electromagnetic interaction, which is valid in a broad spectral range. This approach is applied to the scattering of single- and few-cycle pulses by a multielectron atom and a hydrogen atom. Scattering spectra are obtained for ultrashort pulses of different durations. The relative contribution of “elastic” scattering of a single-cycle pulse by a hydrogen atom is studied in the high-frequency limit as a function of the carrier frequency and scattering angle.

Laser diagnostics of the energy spectrum of Rydberg states of the lithium-7 atom

Energy Technology Data Exchange (ETDEWEB)

Zelener, B. B., E-mail: bobozel@mail.ru; Saakyan, S. A.; Sautenkov, V. A.; Manykin, E. A.; Zelener, B. V.; Fortov, V. E. [Russian Academy of Sciences, Joint Institute for High Temperatures (Russian Federation)

2015-12-15

The spectra of excited lithium-7 atoms prepared in a magneto-optical trap are studied using a UV laser. The laser diagnostics of the energy of Rydberg atoms is developed based on measurements of the change in resonance fluorescence intensity of ultracold atoms as the exciting UV radiation frequency passes through the Rydberg transition frequency. The energies of various nS configurations are obtained in a broad range of the principal quantum number n from 38 to 165. The values of the quantum defect and ionization energy obtained in experiments and predicted theoretically are discussed.

Quantitative atomic resolution mapping using high-angle annular dark field scanning transmission electron microscopy

International Nuclear Information System (INIS)

Van Aert, S.; Verbeeck, J.; Erni, R.; Bals, S.; Luysberg, M.; Dyck, D. Van; Tendeloo, G. Van

2009-01-01

A model-based method is proposed to relatively quantify the chemical composition of atomic columns using high angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) images. The method is based on a quantification of the total intensity of the scattered electrons for the individual atomic columns using statistical parameter estimation theory. In order to apply this theory, a model is required describing the image contrast of the HAADF STEM images. Therefore, a simple, effective incoherent model has been assumed which takes the probe intensity profile into account. The scattered intensities can then be estimated by fitting this model to an experimental HAADF STEM image. These estimates are used as a performance measure to distinguish between different atomic column types and to identify the nature of unknown columns with good accuracy and precision using statistical hypothesis testing. The reliability of the method is supported by means of simulated HAADF STEM images as well as a combination of experimental images and electron energy-loss spectra. It is experimentally shown that statistically meaningful information on the composition of individual columns can be obtained even if the difference in averaged atomic number Z is only 3. Using this method, quantitative mapping at atomic resolution using HAADF STEM images only has become possible without the need of simultaneously recorded electron energy loss spectra.

High-resolution spectra of comet C/2013 R1 (Lovejoy)

Science.gov (United States)

Rousselot, P.; Decock, A.; Korsun, P. P.; Jehin, E.; Kulyk, I.; Manfroid, J.; Hutsemékers, D.

2015-08-01

Context. High-resolution spectra of comets permit deriving the physical properties of the coma. In the optical range, relative production rates can be computed, and information about isotopic ratios and the origin of oxygen atoms can be obtained. Aims: The main objective of the work presented here was to obtain information about the chemical composition of comet C/2013 R1 (Lovejoy), a bright and long-period comet that passed perihelion (0.81 au) on 22 December 2013. Methods: We used the HARPS-North echelle spectrograph at the 3.5 m telescope TNG to obtain high-resolution spectra of comet C/2013 R1 (Lovejoy) in the optical range immediately after its perihelion passage during four consecutive nights in the period December 23 to 26, 2013. Results: Our results demonstrate the ability of HARPS-North to efficiently obtain cometary spectra. Very faint emission lines, such as those of 15NH2, have been detected, leading to a rough estimate of the 14N/15N ratio in NH2. The 12C/13C ratio was measured in the C2 lines and is equal to 80 ± 30. The oxygen lines were studied as well (green to red line intensity ratios and widths), confirming that H2O is the main parent molecule that photodissociates to produce oxygen atoms. This suggests that this comet has a high CO2 abundance. Relative production rates for C2 and NH2 were computed, but we found no significant deviation from a typical NH2/C2 ratio. Based on observations made with the Italian Telescopio Nazionale Galileo (TNG) operated on the island of La Palma by the Fundación Galileo Galilei of the INAF (Istituto Nazionale di Astrofisica) at the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofisica de Canarias.

International bulletin on atomic and molecular data for fusion. No. 42-45

International Nuclear Information System (INIS)

Botero, J.

1991-01-01

The bulletin is published by the International Atomic Energy Agency to provide atomic and molecular data relevant to fusion research and technology. In Part I the indexed papers are listed separately for (i) structure and spectra (energy levels, wavelengths; transition probabilities, oscillator strengths; polarizabilities, electric moments; interatomic potentials); (ii) atomic and molecular collisions (photon collisions; electro collisions; heavy-particle collisions; homonuclear sequences), and (iii) surface interactions (sputtering; trapping, detrapping; adsorption, desorption; surface damage; blistering, flaking; chemical reactions). Part II contains the bibliographic data for the above listed topics and for plasma composition and impurities; plasma heating, cooling and fuelling; fusion research of general interest; high energy laser- and beam-matter interaction; interaction of atomic particles with fields. A list of evaluated data bases on atomic and molecular collisions and on particle-surface interactions is also given

On the character of the intense 4d → f resonances in atomic La and Tm

International Nuclear Information System (INIS)

Radtke, E.R.

1979-01-01

Observations of the 4 d absorption spectra of atomic La and Tm are reported. It is shown that the RPAE predictions for the 4d→ epsilonf cross section in La I are currently closest to experiment. In Tm I a quite sharp autoionising resonance is observed. The differences between the two spectra are discussed with reference to ab initio calculations. (author)

Fast atom bombardment mass spectrometry of condensed tannin sulfonate derivatives

Science.gov (United States)

J.J. Karchesy; L.Y. Foo; Richard W. Hemingway; E. Barofsky; D.F. Barofsky

1989-01-01

Condensed tannin sulfonate derivatives were studied by fast atom bombardment mass spectrometry (FAB-MS) to assess the feasibility of using this technique for determining molecular weight and structural information about these compounds. Both positive- and negative-ion spectra provided useful data with regard to molecular weight, cation species present, and presence of...

Bringing atomic and nuclear physics laboratory data into the classroom

International Nuclear Information System (INIS)

Norman, Eric B.; Larimer, Ruth-Mary; Rech, Gregory; Lee, Jeffrey; Vue, Chue; Leubane, Tholoana; Zamvil, Kenneth; Guthrie, Laura

2003-01-01

To illustrate a number of basic concepts in atomic and nuclear physics, we have developed three websites where students can analyze data from modern laboratories. By working through the on-line procedures, students will become acquainted with characteristic x-ray spectra, the concept of half-life, x-ray fluorescence, and neutron activation analysis

Multifractality in edge localized modes in Japan Atomic Energy Research Institute Tokamak-60 Upgrade

International Nuclear Information System (INIS)

Bak, P.E.; Asakura, N.; Miura, Y.; Nakano, T.; Yoshino, R.

2001-01-01

The temporal losses of confinement during edge localized modes in the Japan Atomic Energy Research Institute Tokamak-60 Upgrade (JT-60U) show multifractal scaling and the spectra are generally smooth, but in some cases there are signs of discontinuous derivatives. Dynamics of the Sugama-Horton model, interpreted as edge localized modes, also display multifractal scaling. The spectra display singularities in the derivative, which can be interpreted as a phase transition. It is argued that the multifractal spectra of edge localized modes can be used to discriminate between different experimental discharges and validate edge localized mode models

Anomalous characteristics of silver atoms in organic matrices at low temperature

International Nuclear Information System (INIS)

Hase, Hirotomo; Matsuura, Kaoru; Miyatake, Yoko; Arai, Shigeyoshi; Taguti, Masamitsu; Hoshino, Mikio

1998-01-01

Silver atoms (Ag 0 ) were produced via electron capture of Ag + ions which were contained in solid solutions of ethanol and 2-methyltetrahydrofuran (MTHF) and irradiated with γ-rays at 77 K. Steady state fluorescence spectra, steady state fluorescence excitation spectra and 2-dimensional time resolved fluorescence spectra were measured for Ag 0 in these solid solutions. Emission bands of Ag 0 in EtOH and MTHF glasses consist of E 1 -band at 500 nm and E 2 -band at 580 nm. E 2 -band grows at about 500 ns-1 μs and is attributed to (Ag 0 ·L n ) * exciplex where L denotes legend molecule. E 1 -band is attributed to (Ag 0 ·Ag + ) * exciplex. (author)

Analysis of conformations and ESR spectra of free radicals in carbohydrates

International Nuclear Information System (INIS)

Abaghyan, G.V.; Abaghyan, A.G.; Apresyan, A.S.

1998-01-01

The conformations of free radicals arising when the unpaired electron is localized on carbon atoms in pyranose ring of carbohydrate molecule are considered. On the base of the analysis of expected conformations of radicals a possible contribution of β-protons in hyperfine structure of ESP spectra is predicted. The results of conformational analysis for different types of free radicals are in satisfactory agreement with the corresponding experimental data for the liquid phase. 17 refs

Resonance fluorescence spectra of a three-level atom driven by two strong laser fields

International Nuclear Information System (INIS)

Peng Jinsheng.

1986-12-01

The resonance fluorescence of a three-level atom interacted with two high-power laser fields is investigated in strong field approximation. The fluorescence distribution is obtained by means of the theory of dressing transformation. (author). 15 refs, 2 figs

Fractal spectra in generalized Fibonacci one-dimensional magnonic quasicrystals

Energy Technology Data Exchange (ETDEWEB)

Costa, C.H.O. [Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio grande do Norte, 59072-970 Natal-RN (Brazil); Vasconcelos, M.S., E-mail: manoelvasconcelos@yahoo.com.br [Escola de Ciencias e Tecnologia, Universidade Federal do Rio grande do Norte, 59072-970 Natal-RN (Brazil); Barbosa, P.H.R.; Barbosa Filho, F.F. [Departamento de Fisica, Universidade Federal do Piaui, 64049-550 Teresina-Pi (Brazil)

2012-07-15

In this work we carry out a theoretical analysis of the spectra of magnons in quasiperiodic magnonic crystals arranged in accordance with generalized Fibonacci sequences in the exchange regime, by using a model based on a transfer-matrix method together random-phase approximation (RPA). The generalized Fibonacci sequences are characterized by an irrational parameter {sigma}(p,q), which rules the physical properties of the system. We discussed the magnonic fractal spectra for first three generalizations, i.e., silver, bronze and nickel mean. By varying the generation number, we have found that the fragmentation process of allowed bands makes possible the emergence of new allowed magnonic bulk bands in spectra regions that were magnonic band gaps before, such as which occurs in doped semiconductor devices. This interesting property arises in one-dimensional magnonic quasicrystals fabricated in accordance to quasiperiodic sequences, without the need to introduce some deferent atomic layer or defect in the system. We also make a qualitative and quantitative investigations on these magnonic spectra by analyzing the distribution and magnitude of allowed bulk bands in function of the generalized Fibonacci number F{sub n} and as well as how they scale as a function of the number of generations of the sequences, respectively. - Highlights: Black-Right-Pointing-Pointer Quasiperiodic magnonic crystals are arranged in accordance with the generalized Fibonacci sequence. Black-Right-Pointing-Pointer Heisenberg model in exchange regime is applied. Black-Right-Pointing-Pointer We use a theoretical model based on a transfer-matrix method together random-phase approximation. Black-Right-Pointing-Pointer Fractal spectra are characterized. Black-Right-Pointing-Pointer We analyze the distribution of allowed bulk bands in function of the generalized Fibonacci number.

Direct Frequency Comb Spectroscopy of Alkali Atoms

Science.gov (United States)

Pradhananga, Trinity; Palm, Christopher; Nguyen, Khoa; Guttikonda, Srikanth; Kimball, Derek Jackson

2011-11-01

We are using direct frequency comb spectroscopy to study transition frequencies and excited state hyperfine structure in potassium and rubidium using 2-photon transitions excited directly with the frequency-doubled output of a erbium fiber optical frequency comb. The frequency comb output is directed in two counterpropagating directions through a vapor cell containing the atomic vapor of interest. A pair of optical filters is used to select teeth of the comb in order to identify the transition wavelengths. A photomultiplier tube (PMT) measures fluorescence from a decay channel wavelength selected with another optical filter. Using different combinations of filters enables a wide range of transitions to be investigated. By scanning the repetition rate, a Doppler-free spectrum can be obtained enabling kHz-resolution spectral measurements. The thermal motion of the atoms in the vapor cell actually eliminates the need to fine-tune the offset frequency and repetition rate, alleviating a somewhat challenging requirement for spectroscopy of cold atoms. Our investigations are laying the groundwork for a long-term research program to use direct frequency comb spectroscopy to understand the complex spectra of rare-earth atoms.

Electron capture to the continuum from atomic hydrogen

International Nuclear Information System (INIS)

Glass, G.A.; Engar, P.; Berry, S.D.; Breinig, M.; Deserio, R.; Elston, S.B.; Sellin, I.A.

1984-01-01

The first known measurement of the differential cross section for electron capture to the continuum(ECC) from atomic hydrogen is presented. A 12 MeV beam of C 6+ ions traversed a static target of atomic hydrogen produced by an electron impact heated dissociation oven. The resulting ECC spectrum was obtained with a channel electron multiplier detector mounted at the exit of a 160 0 spherical sector electrostatic spectrometer with an angular acceptance of 2 0 . The ECC spectrum clearly shows the asymmetry generally associated with ECC spectra from gaseous targets. The ratio of the singly differential cross section of H to that of H 2 was found to be 0.80. 16 references, 3 figures

Local atomic order in nanocrystalline Fe-based alloys obtained by mechanical alloying

International Nuclear Information System (INIS)

Jartych, E.

2003-01-01

Using the 57 Fe Moessbauer spectroscopy, a local atomic order in nanocrystalline alloys of iron with Al, Ni, W and Mo has been determined. Alloys were prepared by mechanical alloying method. Analysis of Moessbauer spectra was performed on the basis of the local environment model in terms of Warren-Cowley parameters. It was shown that impurity atoms are not randomly distributed in the volume of the first and the second co-ordination spheres of 57 Fe nuclei and they form clusters

Portable computer to reduce gamma-ray spectra for plutonium isotopic ratios

International Nuclear Information System (INIS)

Ruhter, W.D.; Camp, D.C.

1981-01-01

In response to Task A.63 of the International Safeguards Project Office (ISPO), to upgrade measurement technology used by the International Atomic Energy Agency (IAEA), a portable data-reduction microprocessor was designed and programmed which allows in-field reduction of gamma-ray spectra and interfaces with the IAEA's multichannel analyzers - the 1000 or 2000-channel memory Silena BS27/N. This report describes the components used in assembling the microprocessor unit: hardware, software used to control the unit, and the mathematical formulation used to obtain isotopic ratios from the gamma-ray data. A simple overview is presented of the unit's operation and the results of tests on gamma-ray spectra that sought to verify the unit's operating characteristics and to determine the precision and effectiveness of the software developed for data reduction

Atomic kinetics of a neon photoionized plasma experiment at Z

Science.gov (United States)

Mayes, Daniel C.; Mancini, Roberto; Bailey, James E.; Loisel, Guillaume; Rochau, Gregory; ZAPP Collaboration

2018-06-01

We discuss an experimental effort to study the atomic kinetics in astrophysically relevant photoionized plasmas via K-shell line absorption spectroscopy. The experiment employs the intense x-ray flux emitted at the collapse of a Z-pinch to heat and backlight a photoionized plasma contained within a cm-scale gas cell placed at a variable distance from the Z-pinch and filled with neon gas pressures in the range from 3.5 to 30 Torr. The experimental platform affords an order of magnitude range in the ionization parameter characterizing the photoionized plasma at the peak of the x-ray drive from about 5 to 80 erg*cm/s. Thus, the experiment allows for the study of trends in ionization distribution as a function of the ionization parameter. An x-ray crystal spectrometer capable of time-integrated and/or time-gated configurations is used to collect absorption spectra. The spectra show line absorption by several ionization stages of neon, including Be-, Li-, He-, and H-like ions. Analysis of these spectra yields ion areal densities and charge state distributions, which can be compared with simulation results from atomic kinetics codes. In addition, the electron temperature is extracted from level population ratios of nearby energy levels in Li- and Be-like ions, which can be used to test heating models of photoionized plasmas.

Classification of X-ray spectra from laser produced plasmas of atoms from Tm to Pt in the range 6-9A

International Nuclear Information System (INIS)

Mandelbaum, P.; Klapisch, M.; Bar-Shalom, A.; Schwob, J.L.; Zigler, A.

1983-01-01

X-ray spectra of highly ionized tungsten and neighbouring atoms (Tm, Yb, Hf, Ta, W, Re and Pt) has been observed from laser produced plasmas in the lambda = 6-9A range. Beside the prominent lines of the Ni I-like ions, lines belonging to Co I (3d 9 -3d 8 4p), Cu I (3d 10 4s-3d 9 4s4p, 3d 10 4p-3d 9 4p 2 ) and Zn I-like ions (3d 10 4s 2 -3d 9 4s 2 4p, 3d 10 4s4p-3d 9 4s4p 2 ) have been identified. Classification was based on isoelectronic sequence analysis and on comparison with ab-initio relativistic calculations. A collisional-radiative model of the Cu I-like ions in the plasma is used to show that the contribution of the 3d 10 4d-3d 9 4p4d and 3d 10 4f-3d 9 4f4p transition arrays to the 3d-4p spectrum is small. The importance of configuration interaction is pointed out. Computations agree with measurements within experimental uncertainty. (Auth.)

2D-PES/XAS method for atomic-layer-resolved magnetic structure analysis

International Nuclear Information System (INIS)

Matsui, F.; Daimon, H.; Matsushita, T.; Guo, F.Z.

2008-01-01

Photoelectron and Auger electron angular distributions from a localized core level provide information on atomic configurations. Forward-focusing peaks indicate the directions of atoms surrounding the excited atom. X-ray absorption fine structure and X-ray magnetic circular dichroism measurements by Auger electron yield detection on the other hand are excellent methods for studying of the electronic and magnetic structures of surfaces, adsorbates, and thin films. However, all the information from atoms within the electron mean-free-path region is averaged into the obtained spectra. Here, we introduce a new method of X-ray absorption spectroscopy (XAS) combined with measurements of Auger electron angular distribution using a display-type analyzer. Taking advantage of the forward-focusing peak as an excellent element- and site-selective probe, 2D-XAS enables direct access to the individual electronic and magnetic structures of each atomic layer. This method was applied to studying the electronic and magnetic structures of Ni thin film at atomic level. (author)

Theoretical evaluation of matrix effects on trapped atomic levels

Energy Technology Data Exchange (ETDEWEB)

Das, G.P.; Gruen, D.M.

1986-06-01

We suggest a theoretical model for calculating the matrix perturbation on the spectra of atoms trapped in rare gas systems. The model requires the ''potential curves'' of the diatomic system consisting of the trapped atom interacting with one from the matrix and relies on the approximation that the total matrix perturbation is a scalar sum of the pairwise interactions with each of the lattice sites. Calculations are presented for the prototype systems Na in Ar. Attempts are made to obtain ab initio estimates of the Jahn-Teller effects for excited states. Comparison is made with our recent Matrix-Isolation Spectroscopic (MIS) data. 10 refs., 3 tabs.

Theoretical evaluation of matrix effects on trapped atomic levels

International Nuclear Information System (INIS)

Das, G.P.; Gruen, D.M.

1986-06-01

We suggest a theoretical model for calculating the matrix perturbation on the spectra of atoms trapped in rare gas systems. The model requires the ''potential curves'' of the diatomic system consisting of the trapped atom interacting with one from the matrix and relies on the approximation that the total matrix perturbation is a scalar sum of the pairwise interactions with each of the lattice sites. Calculations are presented for the prototype systems Na in Ar. Attempts are made to obtain ab initio estimates of the Jahn-Teller effects for excited states. Comparison is made with our recent Matrix-Isolation Spectroscopic (MIS) data. 10 refs., 3 tabs

Non-local effects in kaonic atoms

International Nuclear Information System (INIS)

Lutz, M.; Florkowski, W.

2000-04-01

Optical potentials with non-local (gradient) terms are used to describe the spectra of kaonic atoms. The strength of the non-local terms is determined from a many-body calculation of the kaon self-energy in nuclear matter. The optical potentials show strong non-linearities in the nucleon density and sizeable non-local terms. We find that the non-local terms are quantitatively important and the results depend strongly on the way the gradient terms are arranged. Phenomenologically successful fits are obtained for p-wave like optical potentials. It is suggested that the microscopic form of the non-local interaction terms is obtained systematically by means of a semi-classical expansion of the nucleus structure. We conclude that a microscopic description of kaonic atom data requires further detailed studies of the microscopic K - nuclear dynamics. (orig.)

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

International Nuclear Information System (INIS)

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

2000-01-01

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

Wavelength dependence four-wave mixing spectroscopy in a micrometric atomic vapour

International Nuclear Information System (INIS)

Yuan-Yuan, Li; Li, Li; Yan-Peng, Zhang; Si-Wen, Bi

2010-01-01

This paper presents a theoretical study of wavelength dependence four-wave-mixing (FWM) spectroscopy in a micrometric thin atomic vapour. It compares three cases termed as mismatched case I, matched case and mismatched case II for the probe wavelength less, equal and greater than the pump wavelength respectively. It finds that Dicke-narrowing can overcome width broadening induced by Doppler effects and polarisation interference of thermal atoms, and high resolution FWM spectra can be achieved both in matched and mismatched wavelength for many cases. It also finds that the magnitude of the FWM signal can be dramatically modified to be suppressed or to be enhanced in comparison with that of matched wavelength in mismatched case I or II. The width narrowing and the magnitude suppression or enhancement can be demonstrated by considering enhanced contribution of slow atoms induced by atom-wall collision and transient effect of atom-light interaction in a micrometric thin vapour. (general)

Study of the EPR and Moessbauer spectra of iron phosphites

International Nuclear Information System (INIS)

Ebert, M.; Kavan, L.

1978-01-01

The EPR and Moessbauer spectra of polycrystalline samples of ferrous phosphites FeHPO 3 .3H 2 O, FeH 2 P 2 O 5 , FeH 4 P 2 O 6 .1/2H 2 O, FeH 10 P 4 O 12 .4H 2 O and ferric phosphites Fe 2 (HPO 3 ) 3 .9h 2 O, FeH 3 P 2 O 6 .3H 2 O and Fe 4 H 33 P 15 O 45 .6H 2 O were studied. The hydrogen bonds present in hydrogen phosphite anions (polyorthophosphites) produce a decrease in the electron density on the oxygen atom in the anion and thus also a decrease in the crystal field strength with an increasing P/Fe ratio. These changes are reflected not only in the Dq values but also in the g-factors, Moessbauer isomeric shifts and quadropole splitting values. The Moessbauer spectra were measured at laboratory temperature with a Co-57/Pd source (the time for measuring one sample was about 24 hrs) and evaluated on a Hewlett-Packard computer. The EPR spectra of the polycristalline samples were measured at laboratory temperature in the 3 cm region. (T.I.)

A simple theory of LET spectra of heavy ion beams

International Nuclear Information System (INIS)

Wilson, J.W.; Townsend, L.W.; Schimmerling, W.; Norbury, J.W.; Wong, M.; Badavi, F.

1985-01-01

The transition of high energy ion beams through extended matter is of considerable interest to the space program as well as radiobiology and medical therapy. The transition is defined in terms of various atomic/molecular and nuclear cross sections in a Boltzmann-like equation. One dimensional solutions are derived herein from which LET spectra are derived for secondary fragments. Such LET spectra are fundamental to the evaluation of beam quality, biological effects, and radiation shield effectiveness. Sensitivity of LET spectral distributions to uncertainty in physical parameters such as the isotopic fragmentation parameters, fragment mass, and absorption cross section is established for a number of ion beams. The main limitation in LET studies is the paucity of both elemental and isotopic fragmentation data. The elemental fragmentation data is more readily available because of its simple experimental procedures. It has been suggested by some that natural abundance ratios should be used with the elemental cross sections but this leads to an order-of-magnitude error in LET spectra in many cases. Very few examples of isotopic fragmentation measurements are available. Although major advances in nuclear fragmentation theory have been made, we must await more extensive isotopic fragmentation experiments for final validation

Atomic oxygen adsorption and its effect on the oxidation behaviour of ZrB2-ZrC-SiC in air

International Nuclear Information System (INIS)

Gao Dong; Zhang Yue; Xu Chunlai; Song Yang; Shi Xiaobin

2011-01-01

Research highlights: → Atomic oxygen was adsorbed on the surface of ZrB 2 -ZrC-SiC ceramics. → Atomic oxygen was preferred reacted with borides according to XPS spectra. → The atomic oxygen adsorption is detrimental to the oxidation resistance. → The porosity should be the major reason which provides diffusion path for the atomic oxygen. → The structure evolution of the ceramics during oxidation is analyzed. - Abstract: Atomic oxygen is adsorbed on the surface of the hot-pressed ZrB 2 -ZrC-SiC ceramic composites, and then the ceramic composites are oxidized in air up to 1500 deg. C with the purpose of clarifying the effect of atomic oxygen adsorption on the oxidation behaviour of the ceramic composites. The XPS spectra are employed to identify the adsorption mechanism of atomic oxygen on the surface of the ceramic composites, and the formation of O-B, O-Zr, and O-Si bonds indicates that atomic oxygen is chemically adsorbed on the surface of the ceramic. In addition, atomic oxygen is preferred to be adsorbed on the surface of borides according to the Zr 3d core level spectrum. On the other hand, the atomic oxygen adsorption is detrimental to the oxidation resistance according to experimental results, and the porosity of the ceramic should be the major reason which provides diffusion path for the atomic oxygen. Furthermore, the structure evolution of the ceramic composites during oxidation process is analyzed.

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

International Nuclear Information System (INIS)

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

1977-01-01

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

Silicon K-edge XANES spectra of silicate minerals

Science.gov (United States)

Li, Dien; Bancroft, G. M.; Fleet, M. E.; Feng, X. H.

1995-03-01

Silicon K-edge x-ray absorption near-edge structure (XANES) spectra of a selection of silicate and aluminosilicate minerals have been measured using synchrotron radiation (SR). The spectra are qualitatively interpreted based on MO calculation of the tetrahedral SiO{4/4-}cluster. The Si K-edge generally shifts to higher energy with increased polymerization of silicates by about 1.3 eV, but with considerable overlap for silicates of different polymerization types. The substitution of Al for Si shifts the Si K-edge to lower energy. The chemical shift of Si K-edge is also sensitive to cations in more distant atom shells; for example, the Si K-edge shifts to lower energy with the substitution of Al for Mg in octahedral sites. The shifts of the Si K-edge show weak correlation with average Si-O bond distance (dSi-O), Si-O bond valence (sSi-O) and distortion of SiO4 tetrahedra, due to the crystal structure complexity of silicate minerals and multiple factors effecting the x-ray absorption processes.

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

Science.gov (United States)

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

2000-03-01

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

Tuning of tunneling current noise spectra singularities by localized states charging

OpenAIRE

Mantsevich, V. N.; Maslova, N. S.

2008-01-01

We report the results of theoretical investigations of tunneling current noise spectra in a wide range of applied bias voltage. Localized states of individual impurity atoms play an important role in tunneling current noise formation. It was found that switching "on" and "off" of Coulomb interaction of conduction electrons with two charged localized states results in power law singularity of low-frequency tunneling current noise spectrum ($1/f^{\\alpha}$) and also results on high frequency com...

Atomic photoelectron-spectroscopy studies using synchrotron radiation

International Nuclear Information System (INIS)

Kobrin, P.H.

1983-02-01

Photoelectron spectroscopy combined with tunable synchrotron radiation has been used to study the photoionization process in several atomic systems. The time structure of the synchrotron radiation source at the Stanford Synchrotron Radiation Laboratory (SSRL) was used to record time-of-flight (TOF) photoelectron spectra of gaseous Cd, Hg, Ne, Ar, Ba, and Mn. The use of two TOF analyzers made possible the measurement of photoelectron angular distributions as well as branching ratios and partial cross sections

Reconstruction of neutron spectra using neural networks starting from the Bonner spheres spectrometric system

International Nuclear Information System (INIS)

Ortiz R, J.M.; Martinez B, M.R.; Arteaga A, T.; Vega C, H.R.; Hernandez D, V.M.; Manzanares A, E.

2005-01-01

The artificial neural networks (RN) have been used successfully to solve a wide variety of problems. However to determine an appropriate set of values of the structural parameters and of learning of these, it continues being even a difficult task. Contrary to previous works, here a set of neural networks is designed to reconstruct neutron spectra starting from the counting rates coming from the detectors of the Bonner spheres system, using a systematic and experimental strategy for the robust design of multilayer neural networks of the feed forward type of inverse propagation. The robust design is formulated as a design problem of Taguchi parameters. It was selected a set of 53 neutron spectra, compiled by the International Atomic Energy Agency, the counting rates were calculated that would take place in a Bonner spheres system, the set was arranged according to the wave form of those spectra. With these data and applying the Taguchi methodology to determine the best parameters of the network topology, it was trained and it proved the same one with the spectra. (Author)

Atomic near-degeneracy for photoemission : Generality of 4f excitations

NARCIS (Netherlands)

Bagus, Paul S.; Broer, R; Ilton, Eugene S.

in a previous study of the 3s X-ray photoelectron spectra, XPS, of Mn, we identified a new intra-atomic many-body effect that lead to an similar to 50% increase in the predicted exchange splitting of the main high spin and low spin XPS peaks. The new many-body effect involved the promotion of one

Effective atomic numbers (Z_e_f_f) of based calcium phosphate biomaterials: a comparative study

International Nuclear Information System (INIS)

Fernandes Zenobio, Madelon Aparecida; Gonçalves Zenobio, Elton; Silva, Teógenes Augusto da; Socorro Nogueira, Maria do

2016-01-01

This study determined the interaction of radiation parameters of four biomaterials as attenuators to measure the transmitted X-rays spectra, the mass attenuation coefficient and the effective atomic number by spectrometric system comprising the CdTe detector. The biomaterial BioOss"® presented smaller mean energy than the other biomaterials. The μ/ρ and Z_e_f_f of the biomaterials showed their dependence on photon energy. The data obtained from analytical methods of x-ray spectra, µ/ρ and Z_e_f_f_, using biomaterials as attenuators, demonstrated that these materials could be used as substitutes for dentin, enamel and bone. Further, they are determinants for the characterization of the radiation in tissues or equivalent materials. - Highlights: • Measure of the transmitted x-rays spectra using based calcium phosphate biomaterials as attenuators. • Determination effective atomic number using four dental biomaterials. • Determination of the mass attenuation coefficient (µ/ρ) of the biomaterials samples calculated by the WinXCOM software. • Determination of the chemical composition of calcium phosphate biomaterials.

Plasmon excitations in doped square-lattice atomic clusters

Science.gov (United States)

Wang, Yaxin; Yu, Ya-Bin

2017-12-01

Employing the tight-binding model, we theoretically study the properties of the plasmon excitations in doped square-lattice atomic clusters. The results show that the dopant atoms would blur the absorption spectra, and give rise to extra plasmon resonant peaks as reported in the literature; however, our calculated external-field induced oscillating charge density shows that no obvious evidences indicate the so-called local mode of plasmon appearing in two-dimensional-doped atomic clusters, but the dopants may change the symmetry of the charge distribution. Furthermore, we show that the disorder of the energy level due to dopant makes the absorption spectrum has a red- or blue-shift, which depends on the position of impurities; disorder of hopping due to dopant makes a blue- or red-shift, a larger (smaller) hopping gives a blue-shift (red-shift); and a larger (smaller) host-dopant and dopant-dopant intersite coulomb repulsion induces a blue-shift (red-shift).

International bulletin on atomic and molecular data for fusion. No. 49

International Nuclear Information System (INIS)

Botero, J.

1995-06-01

This issue of the bulletin provides atomic and molecular data references relevant to fusion research and technology. In part 1 the indexation of the papers is provided separately for (i) structure and spectra, (ii) atomic and molecular collisions, and (iii) surface interactions. Part 2 contains the bibliographic data for the above-listed topics and brief bibliographic lists for the following topics: (a) fusion research of general interest, (b) high energy laser- and beam-matter interaction, (c) bibliographic and numerical data collections, and (d) interaction of atomic particles with fields. Moreover, the creation of the Atomic and Molecular Data Information System (AMDIS) is announced by the IAEA. AMDIS contains three main parts: the Atomic and Molecular Bibliographic Data System (AMBDAS), the numerical database of recommended and evaluated atomic, molecular and plasma-surface interaction data ALADDIN and an electronic bulletin board with information regarding data needs, meetings and programs of the IAEA Atomic and Molecular Data Unit. AMDIS may be reached via INTERNET. For information on how to access AMDIS, an electronic mail inquiry can be sent (address: ''pms'' followed by the usual ''at'' symbol followed by ''ripcrs01.iaea.or.at'')

Magnetic Dichroism of Potassium Atoms on the Surface of Helium Nanodroplets

International Nuclear Information System (INIS)

Nagl, Johann; Auboeck, Gerald; Callegari, Carlo; Ernst, Wolfgang E.

2007-01-01

The population ratio of Zeeman sublevels of atoms on the surface of superfluid helium droplets (T=0.37 K) has been measured. Laser induced fluorescence spectra of K atoms are measured in the presence of a moderately strong magnetic field (2.9 kG). The relative difference between the two states of circular polarization of the exciting laser is used to determine the electron spin polarization of the ensemble. Equal fluorescence levels indicate that the two spin sublevels of the ground-state K atom are equipopulated, within 1%. Thermalization to 0.37 K would give a population ratio of 0.35. We deduce that the rate of spin relaxation induced by the droplet must be 2 triplet dimer we find instead full thermalization of the spin

Widths of atomic 4s and 4p vacancy states, 46 less than or equal to Z less than or equal to 50

Science.gov (United States)

Hsiungchen, M.; Crasemann, B.; Yin, L. I.; Tsang, T.; Adler, I.

1975-01-01

Auger and X-ray photoelectron spectra involving N1, N2, and N3 vacancy states of Pd, Ag, Cd, In, and Sn were measured and compared with results of free atom calculations. As previously observed in Cu and Zn Auger spectra that involve 3d-band electrons, free-atom characteristics with regard to widths and structure were found in the Ag and Cd M4-N4,5N4,5 and M5-N4,5N4,5 Auger spectra that arise from transitions of 4d-band electrons. Theoretical N1 widths computed with calculated free-atom Auger energies agree well with measurements. Theory however predicts wider N2 than N3 vacancy states (as observed for Xe), while the measured N2 and N3 widths are nearly equal to each other and to the average of the calculated N2 and N3 widths. The calculations are made difficult by the exceedingly short lifetime of some 4p vacancies and by the extreme sensitivity of super-Coster-Kronig rates, which dominate the deexcitation, to the transition energy and to the fine details of the atomic potential.

Analytical Methods to Distinguish the Positive and Negative Spectra of Mineral and Environmental Elements Using Deep Ablation Laser-Induced Breakdown Spectroscopy (LIBS).

Science.gov (United States)

Kim, Dongyoung; Yang, Jun-Ho; Choi, Soojin; Yoh, Jack J

2018-01-01

Environments affect mineral surfaces, and the surface contamination or alteration can provide potential information to understanding their regional environments. However, when investigating mineral surfaces, mineral and environmental elements appear mixed in data. This makes it difficult to determine their atomic compositions independently. In this research, we developed four analytical methods to distinguish mineral and environmental elements into positive and negative spectra based on depth profiling data using laser-induced breakdown spectroscopy (LIBS). The principle of the methods is to utilize how intensity varied with depth for creating a new spectrum. The methods were applied to five mineral samples exposed to four environmental conditions including seawater, crude oil, sulfuric acid, and air as control. The proposed methods are then validated by applying the resultant spectra to principal component analysis and data were classified by the environmental conditions and atomic compositions of mineral. By applying the methods, the atomic information of minerals and environmental conditions were successfully inferred in the resultant spectrum.

Spectro web: oscillator strength measurements of atomic absorption lines in the sun and procyon

International Nuclear Information System (INIS)

Lobel, A

2008-01-01

We update the online SpectroWeb database of spectral standard reference stars with 1178 oscillator strength values of atomic absorption lines observed in the optical spectrum of the Sun and Procyon (α CMi A). The updated line oscillator strengths are measured with best fits to the disk-integrated KPNO-FTS spectrum of the Sun observed between 4000 A and 6800 A using state-of-the-art detailed spectral synthesis calculations. A subset of 660 line oscillator strengths is validated with synthetic spectrum calculations of Procyon observed with ESO-UVES between 4700 A and 6800 A. The new log(gf)-values in SpectroWeb are improvements upon the values offered in the online Vienna Atomic Line Database (VALD). We find for neutral iron-group elements, such as Fe I, Ni I, Cr I, and Ti I, a statistically significant over-estimation of the VALD log((gf)-values for weak absorption lines with normalized central line depths below 15 %. For abundant lighter elements (e.g. Mg I and Ca I) this trend is statistically not significantly detectable, with the exception of Si I for which the log(gf)-values of 60 weak and medium-strong lines are substantially decreased to best fit the observed spectra. The newly measured log(gf)-values are available in the SpectroWeb database at http://spectra.freeshell.org, which interactively displays the observed and computed stellar spectra, together with corresponding atomic line data.

Vibrational spectra of cholorophylls a and b labeled with 26Mg and 15N

International Nuclear Information System (INIS)

Lutz, M.; Kleo, J.; Gilet, R.; Henry, M.; Plus, R.; Leicknam, J.P.

1975-01-01

Chlorophyll molecules having their central natural magnesium replaced by 26 Mg and their natural nitrogens by 15 N were obtained by biosynthesis and examined by infrared and resonance Raman spectrometry. These observations provide unequivocal assignments of the molecular vibrational frequencies which involve the magnesium and nitrogen atoms. In particular, in both infrared and resonance Raman spectra, the absence of displacements in bands of frequency higher than 1550 cm -1 indicated the insignificant contributions of C=N stretching modes, which have maximum activity in the 1050 to 1180 cm -1 region. These results also indicate a configuration of chlorophyll in which the magnesium atom is not at a center of symmetry

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

NARCIS (Netherlands)

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

1988-01-01

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

Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation.

Science.gov (United States)

Seibert, Jakob; Bannwarth, Christoph; Grimme, Stefan

2017-08-30

A fully quantum mechanical (QM) treatment to calculate electronic absorption (UV-vis) and circular dichroism (CD) spectra of typical biomolecules with thousands of atoms is presented. With our highly efficient sTDA-xTB method, spectra averaged along structures from molecular dynamics (MD) simulations can be computed in a reasonable time frame on standard desktop computers. This way, nonequilibrium structure and conformational, as well as purely quantum mechanical effects like charge-transfer or exciton-coupling, are included. Different from other contemporary approaches, the entire system is treated quantum mechanically and neither fragmentation nor system-specific adjustment is necessary. Among the systems considered are a large DNA fragment, oligopeptides, and even entire proteins in an implicit solvent. We propose the method in tandem with experimental spectroscopy or X-ray studies for the elucidation of complex (bio)molecular structures including metallo-proteins like myoglobin.

Time-resolved soft x-ray spectra from laser-produced Cu plasma

International Nuclear Information System (INIS)

Cone, K.V.; Dunn, J.; Baldis, H.A.; May, M.J.; Purvis, M.A.; Scott, H.A.; Schneider, M.B.

2012-01-01

The volumetric heating of a thin copper target has been studied with time resolved x-ray spectroscopy. The copper target was heated from a plasma produced using the Lawrence Livermore National Laboratory's Compact Multipulse Terrawatt (COMET) laser. A variable spaced grating spectrometer coupled to an x-ray streak camera measured soft x-ray emission (800-1550 eV) from the back of the copper target to characterize the bulk heating of the target. Radiation hydrodynamic simulations were modeled in 2-dimensions using the HYDRA code. The target conditions calculated by HYDRA were post-processed with the atomic kinetics code CRETIN to generate synthetic emission spectra. A comparison between the experimental and simulated spectra indicates the presence of specific ionization states of copper and the corresponding electron temperatures and ion densities throughout the laser-heated copper target.

Inelastic neutron scattering studies of the phonon spectra of Chevrel-phase superconductors

International Nuclear Information System (INIS)

Bader, S.D.; Sinha, S.K.; Shelton, R.N.

1976-01-01

Phonon spectra are obtained using inelastic neutron scattering by polycrystals of the Chevrel-phase superconductors SnMo 6 S 8 , PbMo 6 S 8 , Mo 6 Se 8 , and Pb 1 . 2 Mo 6 Se 8 . Modes associated primarily with Sn (or Pb) atomic displacements are clearly identified. Acoustic softening on cooling is noted for SnMo 6 S 8 . Anharmonicity and the superconductivity are discussed utilizing the molecular-crystal concept

Tensor decompositions for the analysis of atomic resolution electron energy loss spectra

Energy Technology Data Exchange (ETDEWEB)

Spiegelberg, Jakob; Rusz, Ján [Department of Physics and Astronomy, Uppsala University, Box 516, S-751 20 Uppsala (Sweden); Pelckmans, Kristiaan [Department of Information Technology, Uppsala University, Box 337, S-751 05 Uppsala (Sweden)

2017-04-15

A selection of tensor decomposition techniques is presented for the detection of weak signals in electron energy loss spectroscopy (EELS) data. The focus of the analysis lies on the correct representation of the simulated spatial structure. An analysis scheme for EEL spectra combining two-dimensional and n-way decomposition methods is proposed. In particular, the performance of robust principal component analysis (ROBPCA), Tucker Decompositions using orthogonality constraints (Multilinear Singular Value Decomposition (MLSVD)) and Tucker decomposition without imposed constraints, canonical polyadic decomposition (CPD) and block term decompositions (BTD) on synthetic as well as experimental data is examined. - Highlights: • A scheme for compression and analysis of EELS or EDX data is proposed. • Several tensor decomposition techniques are presented for BSS on hyperspectral data. • Robust PCA and MLSVD are discussed for denoising of raw data.

[Influence of cold spot temperature on 253.7 nm resonance spectra line of electrodeless discharge lamps].

Science.gov (United States)

Dong, Jin-yang; Zhang, Gui-xin; Wang, Chang-quan

2012-01-01

As a kind of new electric light source, electrodeless discharge lamps are of long life, low mercury and non-stroboscopic light. The lighting effect of electrodeless discharge lamps depends on the radiation efficiency of 253.7 nm resonance spectra line to a large extent. The influence of cold temperature on 253.7 nm resonance spectra line has been studied experimentally by atomic emission spectral analysis. It was found that the radiation efficiency of 253.7 nm resonance spectra line is distributed in a nearly normal fashion with the variation of cold spot temperature, in other words, there is an optimum cold spot temperature for an electrodeless discharge lamp. At last, the results of experiments were analyzed through gas discharge theory, which offers guidance to the improvement of lighting effect for electrodeless discharge lamps.

Guided mass spectrum labelling in atom probe tomography

International Nuclear Information System (INIS)

Haley, D.; Choi, P.; Raabe, D.

2015-01-01

Atom probe tomography (APT) is a valuable near-atomic scale imaging technique, which yields mass spectrographic data. Experimental correctness can often pivot on the identification of peaks within a dataset, this is a manual process where subjectivity and errors can arise. The limitations of manual procedures complicate APT experiments for the operator and furthermore are a barrier to technique standardisation. In this work we explore the capabilities of computer-guided ranging to aid identification and analysis of mass spectra. We propose a fully robust algorithm for enumeration of the possible identities of detected peak positions, which assists labelling. Furthermore, a simple ranking scheme is developed to allow for evaluation of the likelihood of each possible identity being the likely assignment from the enumerated set. We demonstrate a simple, yet complete work-chain that allows for the conversion of mass-spectra to fully identified APT spectra, with the goal of minimising identification errors, and the inter-operator variance within APT experiments. This work chain is compared to current procedures via experimental trials with different APT operators, to determine the relative effectiveness and precision of the two approaches. It is found that there is little loss of precision (and occasionally gain) when participants are given computer assistance. We find that in either case, inter-operator precision for ranging varies between 0 and 2 “significant figures” (2σ confidence in the first n digits of the reported value) when reporting compositions. Intra-operator precision is weakly tested and found to vary between 1 and 3 significant figures, depending upon species composition levels. Finally it is suggested that inconsistencies in inter-operator peak labelling may be the largest source of scatter when reporting composition data in APT. - Highlights: • Demonstration of a complete, but simple, automation chain for APT spectra analysis. • Algorithm for

Guided mass spectrum labelling in atom probe tomography

Energy Technology Data Exchange (ETDEWEB)

Haley, D., E-mail: daniel.haley@materials.ox.ac.uk [Max-Planck-Institut für Eisenforschung, Max-Plack Straße 1, Düsseldorf (Germany); Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Choi, P.; Raabe, D. [Max-Planck-Institut für Eisenforschung, Max-Plack Straße 1, Düsseldorf (Germany)

2015-12-15

Atom probe tomography (APT) is a valuable near-atomic scale imaging technique, which yields mass spectrographic data. Experimental correctness can often pivot on the identification of peaks within a dataset, this is a manual process where subjectivity and errors can arise. The limitations of manual procedures complicate APT experiments for the operator and furthermore are a barrier to technique standardisation. In this work we explore the capabilities of computer-guided ranging to aid identification and analysis of mass spectra. We propose a fully robust algorithm for enumeration of the possible identities of detected peak positions, which assists labelling. Furthermore, a simple ranking scheme is developed to allow for evaluation of the likelihood of each possible identity being the likely assignment from the enumerated set. We demonstrate a simple, yet complete work-chain that allows for the conversion of mass-spectra to fully identified APT spectra, with the goal of minimising identification errors, and the inter-operator variance within APT experiments. This work chain is compared to current procedures via experimental trials with different APT operators, to determine the relative effectiveness and precision of the two approaches. It is found that there is little loss of precision (and occasionally gain) when participants are given computer assistance. We find that in either case, inter-operator precision for ranging varies between 0 and 2 “significant figures” (2σ confidence in the first n digits of the reported value) when reporting compositions. Intra-operator precision is weakly tested and found to vary between 1 and 3 significant figures, depending upon species composition levels. Finally it is suggested that inconsistencies in inter-operator peak labelling may be the largest source of scatter when reporting composition data in APT. - Highlights: • Demonstration of a complete, but simple, automation chain for APT spectra analysis. • Algorithm for

Newly appreciated roles for electrons in ion-atom collisions

International Nuclear Information System (INIS)

Sellin, I.A.

1990-01-01

Since the previous Debrecen workshop on High-Energy Ion-Atom Collisions there have been numerous experiments and substantial theoretical developments in the fields of fast ion-atom and ion- solid collisions concerned with explicating the previously largely underappreciated role of electrons as ionizing and exciting agents in such collisions. Examples to be discussed include the double electron ionization problem in He; transfer ionization by protons in He; double excitation in He; backward scattering of electrons in He; the role of electron-electron interaction in determining beta parameters for ELC; projectile K ionization by target electrons; electron spin exchange in transfer excitation; electron impact ionization in crystal channels; resonant coherent excitation in crystal channels; excitation and dielectronic recombination in crystal channels; resonant transfer and excitation; the similarity of recoil ion spectra observed in coincidence with electron capture vs. electron loss; and new research on ion-atom collisions at relativistic energies

Gas-Phase Infrared Spectra of Vinyl Selenol and Vinyl Tellurol

Science.gov (United States)

Benidar, Abdessamad; Khater, Brahim; Guillemin, Jean-Claude; Gámez, José A.; Yáñez, Manuel

2009-10-01

The infrared spectra (3500-500 cm-1) of gaseous vinyl selenol and vinyl tellurol have been recorded at 0.1 cm-1 resolution. For the latter the spectra were obtained at room temperature, but for the former a temperature of -40 °C was required because of the chemical instability of vinyl selenol at room temperature. To compensate the very weak vapor pressure of vinyl tellurol at room temperature, a long optical path up to 136 m was necessary to record its spectrum. B3LYP density functional theory (DFT) calculations have been performed to assign the different absorption bands. Since an unambiguous assignment of the absorption bands requires a precise knowledge on the relative abundance of the syn and gauche rotamers of these compounds, their relative energies and their anharmonic vibrational frequencies were obtained using a very extended Def2-QZVP basis set. Two rotamers, the syn, which is planar, and a nonplanar gauche, were found to be local minima for both compounds. The gauche rotamer presents two degenerate conformers, which differ by the position of the SeH (TeH) hydrogen atom above or below the molecular plane. Our theoretical results are in good agreement with the main features of the experimental spectra. Fundamental bands and some combination bands of vinyl selenol and vinyl tellurol were assigned and compared with those of vinyl alcohol and vinyl thiol, whose spectra had been reported previously in the literature.

Machine learning molecular dynamics for the simulation of infrared spectra.

Science.gov (United States)

Gastegger, Michael; Behler, Jörg; Marquetand, Philipp

2017-10-01

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects - typically neglected by conventional quantum chemistry approaches - we base our machine learning strategy on ab initio molecular dynamics simulations. While these simulations are usually extremely time consuming even for small molecules, we overcome these limitations by leveraging the power of a variety of machine learning techniques, not only accelerating simulations by several orders of magnitude, but also greatly extending the size of systems that can be treated. To this end, we develop a molecular dipole moment model based on environment dependent neural network charges and combine it with the neural network potential approach of Behler and Parrinello. Contrary to the prevalent big data philosophy, we are able to obtain very accurate machine learning models for the prediction of infrared spectra based on only a few hundreds of electronic structure reference points. This is made possible through the use of molecular forces during neural network potential training and the introduction of a fully automated sampling scheme. We demonstrate the power of our machine learning approach by applying it to model the infrared spectra of a methanol molecule, n -alkanes containing up to 200 atoms and the protonated alanine tripeptide, which at the same time represents the first application of machine learning techniques to simulate the dynamics of a peptide. In all of these case studies we find an excellent agreement between the infrared spectra predicted via machine learning models and the respective theoretical and experimental spectra.

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)

Effects of ultrashort laser pulses on angular distributions of photoionization spectra.

Science.gov (United States)

Ooi, C H Raymond; Ho, W L; Bandrauk, A D

2017-07-27

We study the photoelectron spectra by intense laser pulses with arbitrary time dependence and phase within the Keldysh framework. An efficient semianalytical approach using analytical transition matrix elements for hydrogenic atoms in any initial state enables efficient and accurate computation of the photoionization probability at any observation point without saddle point approximation, providing comprehensive three dimensional photoelectron angular distribution for linear and elliptical polarizations, that reveal the intricate features and provide insights on the photoionization characteristics such as angular dispersions, shift and splitting of photoelectron peaks from the tunneling or above threshold ionization(ATI) regime to non-adiabatic(intermediate) and multiphoton ionization(MPI) regimes. This facilitates the study of the effects of various laser pulse parameters on the photoelectron spectra and their angular distributions. The photoelectron peaks occur at multiples of 2ħω for linear polarization while  odd-ordered peaks are suppressed in the direction perpendicular to the electric field. Short pulses create splitting and angular dispersion where the peaks are strongly correlated to the angles. For MPI and elliptical polarization with shorter pulses the peaks split into doublets and the first peak vanishes. The carrier envelope phase(CEP) significantly affects the ATI spectra while the Stark effect shifts the spectra of intermediate regime to higher energies due to interference.

Inclusive dielectron spectra in p plus p collisions at 3.5 GeV kinetic beam energy

Czech Academy of Sciences Publication Activity Database

Agakishiev, G.; Balanda, A.; Belyaev, A.; Finocchiaro, P.; Guber, F.; Karavicheva, T.; Krása, Antonín; Křížek, Filip; Kugler, Andrej; Lapidus, K.; Markert, J.; Michel, J.; Pechenova, O.; Rustamov, A.; Sobolev, Yuri, G.; Strobele, H.; Tarantola, A.; Teilab, K.; Tlustý, Pavel; Wagner, Vladimír

2012-01-01

Roč. 48, č. 5 (2012), s. 1-11 ISSN 1434-6001 R&D Projects: GA MŠk LC07050; GA AV ČR IAA100480803 Institutional support: RVO:61389005 Keywords : relativistic collisions * nuclear matter * dielectron spectra * HADES Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 2.043, year: 2012

Extending synchrotron-based atomic physics experiments into the hard X-ray region

International Nuclear Information System (INIS)

LeBrun, T.

1996-01-01

The high-brightness, hard x-ray beams available from third-generation synchrotron sources are opening new opportunities to study the deepest inner shells of atoms, an area where little work has been done and phenomena not observed in less tightly bound inner-shells are manifested. In addition scattering processes which are weak at lower energies become important, providing another tool to investigate atomic structure as well as an opportunity to study photon/atom interactions beyond photoabsorption. In this contribution the authors discuss some of the issues related to extending synchrotron-based atomic physics experiments into the hard x-ray region from the physical and the experimental point of view. They close with a discussion of a technique, resonant Raman scattering, that may prove invaluable in determining the spectra of the very highly-excited states resulting from the excitation of deep inner shells

Charge exchange and ionization of atoms in collisions with multicharged ions

International Nuclear Information System (INIS)

Presnyakov, L.P.; Uskov, D.B.

1987-01-01

Single-electron transition in continuous and discrete spectra, induced by A atom and B +2 multicharged ion collision with the charge Z>3 are investigated. A theory of quantum transitions in multilevel systems with ion-atom collisions is considered. Main results on charge exchange in slow (v 0 Z 1/2 ) collisions are presented. For analysis of charge exchange analytical method, being generalization of decay model and of approximation of nonadiabatic coupling of two states, that are included into a developed approach as limiting cases, is developed. The calculation results are compared with the available experimental data

Core-level spectra and molecular deformation in adsorption: V-shaped pentacene on Al(001)

Science.gov (United States)

Lin, He; Brivio, Gian Paolo; Floreano, Luca; Fratesi, Guido

2015-01-01

Summary By first-principle simulations we study the effects of molecular deformation on the electronic and spectroscopic properties as it occurs for pentacene adsorbed on the most stable site of Al(001). The rationale for the particular V-shaped deformed structure is discussed and understood. The molecule–surface bond is made evident by mapping the charge redistribution. Upon X-ray photoelectron spectroscopy (XPS) from the molecule, the bond with the surface is destabilized by the electron density rearrangement to screen the core hole. This destabilization depends on the ionized carbon atom, inducing a narrowing of the XPS spectrum with respect to the molecules adsorbed hypothetically undistorted, in full agreement to experiments. When looking instead at the near-edge X-ray absorption fine structure (NEXAFS) spectra, individual contributions from the non-equivalent C atoms provide evidence of the molecular orbital filling, hybridization, and interchange induced by distortion. The alteration of the C–C bond lengths due to the V-shaped bending decreases by a factor of two the azimuthal dichroism of NEXAFS spectra, i.e., the energy splitting of the sigma resonances measured along the two in-plane molecular axes. PMID:26734516

Core-level spectra and molecular deformation in adsorption: V-shaped pentacene on Al(001

Directory of Open Access Journals (Sweden)

Anu Baby

2015-11-01

Full Text Available By first-principle simulations we study the effects of molecular deformation on the electronic and spectroscopic properties as it occurs for pentacene adsorbed on the most stable site of Al(001. The rationale for the particular V-shaped deformed structure is discussed and understood. The molecule–surface bond is made evident by mapping the charge redistribution. Upon X-ray photoelectron spectroscopy (XPS from the molecule, the bond with the surface is destabilized by the electron density rearrangement to screen the core hole. This destabilization depends on the ionized carbon atom, inducing a narrowing of the XPS spectrum with respect to the molecules adsorbed hypothetically undistorted, in full agreement to experiments. When looking instead at the near-edge X-ray absorption fine structure (NEXAFS spectra, individual contributions from the non-equivalent C atoms provide evidence of the molecular orbital filling, hybridization, and interchange induced by distortion. The alteration of the C–C bond lengths due to the V-shaped bending decreases by a factor of two the azimuthal dichroism of NEXAFS spectra, i.e., the energy splitting of the sigma resonances measured along the two in-plane molecular axes.

Spectrum of hydrogen atom, Niels Bohr and their impact on contemporary science: a glimpse of modern spectroscopy

International Nuclear Information System (INIS)

Sastry, M.D.

2013-01-01

This contribution reviews developments in the atomic spectroscopy subsequent to Bohr's model. This follows a brief description of Bohr's model of hydrogen atom that accounts for sharp line spectra of hydrogen atom. The developments include the effects of electron and nuclear spins, spectroscopy of multi electron atom which involve electron-electron repulsion and different angular momentum coupling schemes. More recently, Bohr's atom model has found application to processes at nano dimensions of semiconducting materials. It has now become possible to create a hydrogen-like atom, an exciton, with its size comparable or even more than that of the particle it self. This brings in extra quantization and has profound effects on the motion of the particles involved viz electron and hole. (author)

Modeling of XANES-spectra with the FEFF-program

Energy Technology Data Exchange (ETDEWEB)

Bosman, E; Thieme, J, E-mail: e.bosman@gmx.d, E-mail: jthieme@gwdg.d [Institute for X-Ray Physics, Georg-August-University Gottingen, Friedrich-Hund-Platz 1, 37077 Gottingen (Germany)

2009-09-01

The aim of this project is the calculation of the absorption coefficient {mu} of x-ray absorption spectra as a function of energy and a comparison with experimental data. A characteristic fine structure can be found in x-ray absorption spectra (XAS) consisting of the XANES (X-Ray Absorption Near Edge Structure) and the EXAFS (Extended X-Ray Absorption Fine Structure) region. XANES is characterized by multiple scattering and provides information about coordination chemistry and bonding angles of the irradiated sample. The program FEFF 8.4 was used for the calculations of the absorption K-edge spectra. FEFF was generated for ab initio multiple scattering calculations of X-ray Absorption Fine Structure (XAFS) of atom-clusters. The code yields scattering amplitudes, phases and other quantities. We computed {mu} at the K-edge of several elements like Ti, S and Fe. For this purpose, clusters of Na{sub 2}SO{sub 4}, Ba{sub 2}TiO{sub 4}, FeS{sub 2}, CaSO{sub 2} 2(H {sub 2}O) were used, working with several space groups. Some of the calculations are consistent with the results of the experiments, but others show energy shifts in the range of some eV. In summary, the FEFF calculations and the experimental data exhibit similarities as well as deviations. By using trimming parameters, deviations could be eliminated to a certain extent, which will be presented.

Trajectory resolved analysis of LEIS energy spectra: Neutralization and surface structure

International Nuclear Information System (INIS)

Beikler, Robert; Taglauer, Edmund

2001-01-01

For a quantitative evaluation of low-energy ion scattering (LEIS) data with respect to surface composition and structure a detailed analysis of the energy spectra is required. This includes the identification of multiple scattering processes and the determination of ion survival probabilities. We analyzed scattered ion energy spectra by using the computer code MARLOWE for which we developed a new analysis routine that allows to record energy distributions in dependence of the number of projectile-target atom collisions, in dependence of the distance of closest approach, or in dependence of the scattering crystalline layer. This procedure also permits the determination of ion survival probabilities by applying simple collision-dependent neutralization models. Experimental energy spectra for various projectile (He + , Ne + , Na + ) and target (transition metals, oxides) combinations are well reproduced and quantitative results for ion survival probabilities are obtained. These are largely in agreement with results obtained for bimetallic crystal surfaces obtained in a different way. Such MARLOWE calculations are also useful for the identification of structure relevant processes. This is shown exemplarily for the reconstructed Au(1 1 0) surface including a possibility to determine the (1x2)→(1x1) transition temperature

Explanation of the surface peak in charge integrated LEIS spectra

CERN Document Server

Draxler, M; Taglauer, E; Schmid, K; Gruber, R; Ermolov, S N; Bauer, P

2003-01-01

Low energy ion scattering is very surface sensitive if scattered ions are analyzed. By time-of-flight (TOF) techniques, also neutral and charge integrated spectra (ions plus neutrals) can be obtained, which yield information about deeper layers. In the literature, the observation of a more or less pronounced surface peak was reported for charge integrated spectra, the intensity of the surface peak being higher at low energies and for heavy projectiles. Aiming at a more profound physical understanding of this surface peak, we performed TOF-experiments and computer simulations for He projectiles and a copper target. Experiments were done in the range 1-9 keV for a scattering angle of 129 deg. . The simulation was performed using the MARLOWE code for the given experimental parameters and a polycrystalline target. At low energies, a pronounced surface peak was observed, which fades away at higher energies. This peak is quantitatively reproduced by the simulation, and corresponds to scattering from approx 2 atomic...

Determination of fast neutrons energy spectra by Monte-Carlo Method

International Nuclear Information System (INIS)

Chetaine, A.

1986-01-01

Two computation codes based on the Monte-Carlo method are established for studying the spectrometry of neutrons with 14 Mev as initial energy. The spectra are determined, on one hand, around a neutron generator Ti-T target and, on the other hand, in a big paraffin cylinder. One code allows to determine the spectrum of neutrons irradiating the sample at various distances from the Ti-T target versus accelerator parameters: high voltage, atomic or molecular nature of deuterons beam, target thickness and materials surrounding the target. The other code determines neutron spectra at various positions inside and outside the 30 x 30 cm paraffin cylinder. The validity of the procedure used in these codes is verified by determining the spectrum of neutrons crossing a big surface, using the procedure in question and using direct simulation method. The biasing procedure used in the two codes permits to have results with good statistics from a reduced number of drawings. 70 figs.; 62 refs.; 1 tab. (author)

Optimisation of mass ranging for atom probe microanalysis and application to the corrosion processes in Zr alloys

International Nuclear Information System (INIS)

Hudson, D.; Smith, G.D.W.; Gault, B.

2011-01-01

Atom probe tomography uses time-of-flight mass spectrometry to identify the chemical nature of atoms from their mass-to-charge-state ratios. Within a mass spectrum, ranges are defined so as to attribute a chemical identity to each peak. The accuracy of atom probe microanalysis relies on the definition of these ranges. Here we propose and compare several automated ranging techniques, tested against simulated mass spectra. The performance of these metrics compare favourably with a trial of users asked to manually range a simplified simulated dataset. The optimised automated ranging procedure was then used to precisely evaluate the very low iron concentration (0.003-0.018 at%) in a zirconium alloy to reveal its behaviour in the matrix during corrosion; oxygen is injected into solution and has the effect of increasing the local iron concentration near the oxide-metal interface, which in turn affects the corrosion properties of the metal substrate. -- Research Highlights: → Realistic simulated mass spectra were generated so as to reproduce experimental data with a perfectly determined composition. → Several metrics were tested against these simulated mass spectra to determine an optimal methodology for ranging mass peaks in atom probe tomography. Systematic automated ranging provides a significant reduction in the deviation between true and measured concentrations compared to manual ranging by multiple users on the same data. → Experimental datasets were subsequently investigated, and Fe has been shown to be distributed as a random solid solution within the matrix of 'as-received' recrystallised ZIRLO, a zirconium alloy.

Chemical Analysis of Impurity Boron Atoms in Diamond Using Soft X-ray Emission Spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Muramatsu, Yasuji; Iihara, Junji; Takebe, Toshihiko; Denlinger, Jonathan D.

2008-03-29

To analyze the local structure and/or chemical states of boron atoms in boron-doped diamond, which can be synthesized by the microwave plasma-assisted chemical vapor deposition method (CVD-B-diamond) and the temperature gradient method at high pressure and high temperature (HPT-B-diamond), we measured the soft X-ray emission spectra in the CK and BK regions of B-diamonds using synchrotron radiation at the Advanced Light Source (ALS). X-ray spectral analyses using the fingerprint method and molecular orbital calculations confirm that boron atoms in CVD-B-diamond substitute for carbon atoms in the diamond lattice to form covalent B-C bonds, while boron atoms in HPT-B-diamond react with the impurity nitrogen atoms to form hexagonal boron nitride. This suggests that the high purity diamond without nitrogen impurities is necessary to synthesize p-type B-diamond semiconductors.

Recurrence spectroscopy of atoms in electric fields: Failure of classical scaling laws near bifurcations

International Nuclear Information System (INIS)

Shaw, J.A.; Robicheaux, F.

1998-01-01

The photoabsorption spectra of atoms in a static external electric field shows modulations from recurrences: electron waves that go out from and return to the vicinity of the atomic core. Closed-orbit theory predicts the amplitudes and phases of these modulations in terms of closed classical orbits. A classical scaling law relates the properties of a closed orbit at one energy and field strength to its properties at another energy and field strength at fixed scaled energy ε=EF -1/2 . The scaling law states that the recurrence strength of orbits along the electric field axis scale as F 1/4 . We show how this law fails near bifurcations when the effective Planck constant ℎ≡ℎF 1/4 increases with increasing field at fixed ε. The recurrences of orbits away from the axis scale as F 1/8 in accordance with the classical prediction. These deviations from the classical scaling law are important in interpreting the recurrence spectra of atoms in current experiments. This leads to an extension of the uniform approximation developed by Gao and Delos [Phys. Rev. A 56, 356 (1997)] to complex momenta. copyright 1998 The American Physical Society

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

Science.gov (United States)

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

2018-05-01

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

Vibrational analysis of various irotopes of L-alanyl-L-alanine in aqueous solution: Vibrational Absorption (VA), Vibrational Circular Dichroism (VCD), Raman and Raman Optical Activity (ROA) Spectra

DEFF Research Database (Denmark)

Jalkanen, Karl J.; Nieminen, R.M.; Knapp-Mohammady, M.

2003-01-01

. DFT Becke3LYP/6-31G* theory has been used to determine the geometry, Hessian, atomic polar tensors (APT), and atomic axial tensors (AAT), and the electric dipole-electric dipole polarizability derivatives (EDEDPD), which are required for us to simulate the VA, VCD, and Raman spectra. The electric...

Experimental and theoretical studies of metal vapor atoms

International Nuclear Information System (INIS)

Whitfield, S.B.; Wehlitz, Ralf; Martins, Michael

2004-01-01

Employing electron spectrometry in conjunction with tuneable synchrotron radiation, we will present a detailed examination of the photoionization dynamics of selected metal vapor atoms. In particular, this paper will focus on the relative partial cross sections of the atomic Li K-shell main and satellite (ionization with excitation) photoelectron lines in the region of the strong 1snln'l' autoionizing transitions, the atomic Sc 3d, 4s main and satellite photoelectron lines in the region of the 3p→3d giant resonance, and also the atomic Fe 3d, 4s main and satellite photoelectron lines in the same resonance region. Our experimental data for Sc and Fe will be compared to our state-of-the-art calculations based on the superposition of configuration method developed by Cowan (The Theory of Atomic Structure and Spectra. University of California Berkeley Press, Berkeley and Los Angeles, 1981). Our partial cross section measurements for Li and Sc will be complemented with measurements of the angular distribution parameter, β. In addition, our Li data will also be compared with recent R-matrix calculations (Phys. Rev. 57 (1998) 1045). In the case of Fe, we will also address the term dependent behavior of the partial cross sections on resonance. These results will highlight what can be achieved with today's technology and point the way towards future endeavors in the study of the photoionization dynamics of open-shell metal vapor atoms

Moessbauer study of the lattice dynamics of tin atoms in antimony

International Nuclear Information System (INIS)

Sitek, J.

1975-01-01

The Moessbauer effect probability f was investigated for tin impurity atoms in the SnSb solution (the impurity varied from 3 at% to 15 at%). The absolute value of the Moessbauer effect probability was determined from Moessbauer absorption spectra by the area method using a calibration absorber of a β-tin foil with known f. (Z.S.)

Edge profiles in K shell photoabsorption spectra of gaseous hydrides of 3p elements and homologues

Science.gov (United States)

Hauko, R.; Gomilšek, J. Padežnik; Kodre, A.; Arčon, I.; Aquilanti, G.

2017-10-01

Photoabsorption spectra of gaseous hydrides of 3p elements (PH3, H2S, HCl) are measured in the energy region of photoexcitations pertaining to K edge. The analysis of the edge profile is extended to hydrides of 4p series (GeH4, AsH3, H2Se, HBr) from an earlier experiment, and to published spectra of 2p hydrides (CH4, NH3, H2O, HF) and noble gases Ar, Kr and Ne and SiH4. The edge profiles are modelled with a linear combination of lorentzian components, describing excitations to individual bound states and to continuum. Transition energies and probabilities are also calculated in the non-relativistic molecular model of the ORCA code, in good agreement with the experiment. Edge profiles in the heavier homologues are closely similar, the symmetry of the molecule governs the transitions to the lowest unoccupied orbitals. In 2p series the effect of the strong nuclear potential prevails. Transitions to higher, atomic-like levels remain very much the same as in free atoms.

Atom-by-atom assembly

International Nuclear Information System (INIS)

Hla, Saw Wai

2014-01-01

Atomic manipulation using a scanning tunneling microscope (STM) tip enables the construction of quantum structures on an atom-by-atom basis, as well as the investigation of the electronic and dynamical properties of individual atoms on a one-atom-at-a-time basis. An STM is not only an instrument that is used to ‘see’ individual atoms by means of imaging, but is also a tool that is used to ‘touch’ and ‘take’ the atoms, or to ‘hear’ their movements. Therefore, the STM can be considered as the ‘eyes’, ‘hands’ and ‘ears’ of the scientists, connecting our macroscopic world to the exciting atomic world. In this article, various STM atom manipulation schemes and their example applications are described. The future directions of atomic level assembly on surfaces using scanning probe tips are also discussed. (review article)

Radiative electron rearrangement and polarization in target K x-ray spectra

International Nuclear Information System (INIS)

Jamison, K.A.

1978-01-01

Two topics in the atomic physics of ion-atom collisions are studied. The first is an investigation of a free-atom decay process that is shown to be a two-electron one-photon decay. This two-electron decay requires an initial state with multiple inner-shell vacancies that has a high probability of creation in ion-atom collisions. Because this decay promotes one electron to a higher shell while allowing the other to fall to a lower shell, it is referred to as radiative electron rearrangement (RER). The investigation of this process includes the experimental study of the x-ray spectra region approx. 150 eV below the characteristic Kα 1 2 target radiation in third period elements when bombarded by various ion beams in the energy range 1 to 2 MeV/amu. Theoretical calculations of the transition energies, line strengths, and line widths are performed to verify the origin of the RER lines. The second topic of consideration is the study of the polarization of Kα satellite radiation from targets of Al and Si. It is shown that the polarization, which is observed experimentally with a curved-crystal polarimeter, is due to the nonstatistical population of the magnetic substates created in specific ion-atom collisions. Further, the polarization of the RER lines is studied. The connection between the polarization of the normal Kα satellite radiation and the polarization of the RER lines adds final proof to their origin as two-electron one-photon transitions

Distribution of solute atoms in β- and spinel Si6-zAlzOzN8-z by Al K-edge x-ray absorption near-edge structure

International Nuclear Information System (INIS)

Tatsumi, Kazuyoshi; Mizoguchi, Teruyasu; Yoshioka, Satoru; Tanaka, Isao; Yamamoto, Tomoyuki; Suga, Takeo; Sekine, Toshimori

2005-01-01

Local environments of solutes in β- and spinel Si 6-z Al z O z N 8-z are investigated by means of Al K x-ray absorption near-edge structure. The experimental spectra are found to be the same throughout the wide solubility range. This suggests that the local environments of Al are independent of the solute concentration. First-principles band-structure calculations are systematically made to interpret the experimental spectra. Effect of a core hole was included into the calculation. Theoretical spectra were obtained using variety of different model structures constructed by a set of plane-wave pseudopotentials calculations in our previous study [K. Tatsumi, I. Tanaka, H. Adachi, and M. Yoshiya, Phys. Rev. B 66, 165210 (2002)]. The numbers of models were 51 and 45 for both β and spinel, respectively. They are classified and averaged according to the local atomic structure of Al solutes. The combination of experimental spectra and theoretical results can unambiguously lead to the conclusion that Al atoms are preferentially coordinated by O atoms in both β and spinel phases. This is consistent with the conclusion obtained by the first-principles total-energy calculations. In the spinel phase, Al atoms are found to be located preferentially at the octahedral cationic site. This agrees with the conclusion in a recent report on the nuclear magnetic resonance experiment

Lattice-Assisted Spectroscopy: A Generalized Scanning Tunneling Microscope for Ultracold Atoms.

Science.gov (United States)

Kantian, A; Schollwöck, U; Giamarchi, T

2015-10-16

We propose a scheme to measure the frequency-resolved local particle and hole spectra of any optical lattice-confined system of correlated ultracold atoms that offers single-site addressing and imaging, which is now an experimental reality. Combining perturbation theory and time-dependent density matrix renormalization group simulations, we quantitatively test and validate this approach of lattice-assisted spectroscopy on several one-dimensional example systems, such as the superfluid and Mott insulator, with and without a parabolic trap, and finally on edge states of the bosonic Su-Schrieffer-Heeger model. We highlight extensions of our basic scheme to obtain an even wider variety of interesting and important frequency resolved spectra.

Evolution of microstructure and related optical properties of ZnO grown by atomic layer deposition

Directory of Open Access Journals (Sweden)

Adib Abou Chaaya

2013-10-01

Full Text Available A study of transmittance and photoluminescence spectra on the growth of oxygen-rich ultra-thin ZnO films prepared by atomic layer deposition is reported. The structural transition from an amorphous to a polycrystalline state is observed upon increasing the thickness. The unusual behavior of the energy gap with thickness reflected by optical properties is attributed to the improvement of the crystalline structure resulting from a decreasing concentration of point defects at the growth of grains. The spectra of UV and visible photoluminescence emissions correspond to transitions near the band-edge and defect-related transitions. Additional emissions were observed from band-tail states near the edge. A high oxygen ratio and variable optical properties could be attractive for an application of atomic layer deposition (ALD deposited ultrathin ZnO films in optical sensors and biosensors.

Laser absorption spectroscopy for measurement of He metastable atoms of a microhollow cathode plasma

Science.gov (United States)

Ueno, Keisuke; Kamebuchi, Kenta; Kakutani, Jiro; Matsuoka, Leo; Namba, Shinichi; Fujii, Keisuke; Shikama, Taiichi; Hasuo, Masahiro

2018-01-01

We generated a 0.3-mm-diameter DC, hollow-cathode helium discharge in a gas pressure range of 10-80 kPa. In discharge plasmas, we measured position-dependent laser absorption spectra for helium 23S1-23P0 transition with a spatial resolution of 55 µm. From the results of the analysis of the measured spectra using Voigt functions and including both the Doppler and collision broadening, we produced two-dimensional maps of the metastable 23S1 atomic densities and gas temperatures of the plasmas. We found that, at all pressures, the gas temperatures were approximately uniform in space with values in the range of 400-1500 K and the 23S1 atomic densities were ˜1019 m-3. We also found that the two-dimensional density distribution profiles became ring-shaped at high gas pressures, which is qualitatively consistent with the two-dimensional fluid simulation results.

Multiple Scattering Approach to Polarization Dependence of F K-Edge XANES Spectra for Highly Oriented Polytetrafluoroethylene (PTFE) Thin Film

International Nuclear Information System (INIS)

Nagamatsu, S.; Ono, M.; Kera, S.; Okudaira, K. K.; Fujikawa, T.; Ueno, N.

2007-01-01

The polarization dependence of F K-edge X-ray absorption near edge structure (XANES) spectra of highly-oriented thin-film of polytetrafluoroethylene (PTFE) has been analyzed by using multiple scattering theory. The spectra show clear polarization dependence due to the highly-oriented structure. The multiple scattering calculations reflects a local structure around an absorbing atom. The calculated results obtained by considering intermolecular-interactions are in good agreement with the observed polarization-dependence. We have also analyzed structural models of the radiation damaged PTFE films

X-ray photoelectron spectra structure of actinide compounds stipulated by electrons of the inner valence molecular orbitals (IVMO)

International Nuclear Information System (INIS)

Teterin, Yu. A.; Ivanov, K. E.

1997-01-01

Development of precise X-ray photoelectron spectroscopy using X-ray radiation hν< 1.5 KeV allowed to carry out immediate investigations of fine spectra structure of both weakly bond and deep electrons. Based on the experiments and the obtained results it may be concluded: 1. Under favourable conditions the inner valence molecular orbitals (IVMO) may form in all actinide compounds. 2. The XPS spectra fine structure stipulated by IVMO electrons allows to judge upon the degree of participation of the filled AO electrons in the chemical bond, on the structure o considered atom close environment and the bond lengths in compounds. For amorphous compounds the obtaining of such data based on X-ray structure analysis is restricted. 3. The summary contribution of IVMO electrons to the absolute value of the chemical bonding is comparable with the corresponding value of OMO electrons contribution to the atomic bonding. This fact is very important and new in chemistry. (author)

Advanced Kr Atomic Structure and Ionization Kinetics for Pinches on ZR

Science.gov (United States)

Dasgupta, Arati; Clark, Robert; Giuliani, John; Ouart, Nick; Davis, Jack; Jones, Brent; Ampleford, Dave; Hansen, Stephanie

2011-10-01

High fluence photon sources above 10 keV are a challenge for HED plasmas. This motivates Kr atomic modeling as its K-shell radiation starts at 13 keV. We have developed atomic structure and collisional-radiatve data for the full K-and L-shell and much of the M-shell using the the state-of-the-art Flexible Atomic Code. All relevant atomic collisional and radiative processes that affect ionization balance and are necessary to accurately model the pinch dynamics and the spectroscopic details of the emitted radiation are included in constructing the model. This non-LTE CRE model will be used to generate synthetic spectra for fixed densities and temperatures relevant for Kr gas-puff simulations in ZR. Work supported by DOE/NNSA. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Absorption spectra analysis of hydrated uranium(III) complex chlorides

Science.gov (United States)

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

2000-11-01

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

IR spectra and structure of uranyl pivaloyltrifluoroacetylacetonate isolated in argon matrix

International Nuclear Information System (INIS)

Belyaeva, A.A.; Dushin, R.B.; Sidorenko, G.V.; Suglobov, D.N.

1985-01-01

When studying IR absorption spectra of a number of isotopomers of uranyl pivaloyl trifluoroacetonate (UPTFA), isolated in the matrix of argon and dissolved in benzene, and comparing them with the spectra of uranyl hexafluoroacetylacetonate (UHFA) vapours, it has been ascertained, that UPTFA vapours consist of monomers and dimers, and UPTFA solution in benzene - of dimers.It is shown, that the dimers have T-shaped structure, at that, the bond inside the dimer is realized by yl-atom of oxygen of an uranyl ion, included in the equatorial coordination sphere of another uranyl ion. Proofs of the dimer T-like structure distortion in gaseous or matrix-isolated state, as a result of which the difference of the angles between uranyl axes from 90 deg is observed, are given. In the framework of approximated model of isolated uranyl-ion the force constants for all the compounds investigated are calaculted

Inner shells as a link between atomic and nuclear physics

International Nuclear Information System (INIS)

Merzbacher, E.

1982-01-01

Nuclear decay and reaction processes generally take place in neutral or partially ionized atoms. The effects of static nuclear properties (size, shape, moments) on atomic spectra are well known, as are electronic transitions accompanying nuclear transitions, e.g. K capture and internal conversion. Excitation or ionization of initially filled inner shells, really or virtually, may modify nuclear Q values, will require correction to measured beta-decay endpoint energies, and can permit the use of inner-shell transitions in the determination of nuclear widths. Improvements in resolution continue to enhance the importance of these effects. There is also beginning to appear experimental evidence of the dynamical effects of atomic electrons on the course of nuclear reactions. The dynamics of a nuclear reaction, which influences and may in turn be influenced by atomic electrons in inner shells, offers instructive examples of the interplay between strong and electromagnetic interactions and raises interesting questions about coherence properties of particle beams. A variety of significantly different collision regimes, depending on the atomic numbers of the collision partners and the collision velocity, will be discussed and illustrated. 21 References, 5 figures

Reduction of chemical formulas from the isotopic peak distributions of high-resolution mass spectra.

Science.gov (United States)

Roussis, Stilianos G; Proulx, Richard

2003-03-15

A method has been developed for the reduction of the chemical formulas of compounds in complex mixtures from the isotopic peak distributions of high-resolution mass spectra. The method is based on the principle that the observed isotopic peak distribution of a mixture of compounds is a linear combination of the isotopic peak distributions of the individual compounds in the mixture. All possible chemical formulas that meet specific criteria (e.g., type and number of atoms in structure, limits of unsaturation, etc.) are enumerated, and theoretical isotopic peak distributions are generated for each formula. The relative amount of each formula is obtained from the accurately measured isotopic peak distribution and the calculated isotopic peak distributions of all candidate formulas. The formulas of compounds in simple spectra, where peak components are fully resolved, are rapidly determined by direct comparison of the calculated and experimental isotopic peak distributions. The singular value decomposition linear algebra method is used to determine the contributions of compounds in complex spectra containing unresolved peak components. The principles of the approach and typical application examples are presented. The method is most useful for the characterization of complex spectra containing partially resolved peaks and structures with multiisotopic elements.

Mass attenuation coefficient (μ/ρ), effective atomic number (Zeff) and measurement of x-ray energy spectra using based calcium phosphate biomaterials: a comparative study

International Nuclear Information System (INIS)

Fernandes Z, M. A.; Da Silva, T. A.; Nogueira, M. S.; Goncalves Z, E.

2015-10-01

In dentistry, alveolar bone regeneration procedures using based calcium phosphate biomaterials have been shown effective. However,there are not reports in the literature of studies the interaction of low energy radiation in these biomaterials used as attenuator and not being then allowed a comparison between the theoretical values and experimental.The objective of this study was to determine the interaction of radiation parameters of four dental biomaterials - BioOss, Cerasorb M Dental, Straumann Boneceramic and Osteogen for diagnostic radiology qualities. As a material and methods, the composition of the biomaterials was determined by the analytical techniques. The samples with 0.181 cm to 0,297 cm thickness were experimentally used as attenuators for the measurement of the transmitted X-rays spectra in X-ray equipment with 50 to 90 kV range by spectrometric system comprising the Cd Te detector. After this procedure, the mass attenuation coefficient, the effective atomic number were determined and compared between all the specimens analyzed, using the program WinXCOM in the range of 10 to 200 keV. In all strains examined observed that the energy spectrum of x-rays transmitted through the BioOss has the mean energy slightly smaller than the others biomaterials for close thickness. The μ/ρ and Z eff of the biomaterials showed its dependence on photon energy and atomic number of the elements of the material analyzed. It is concluded according to the methodology employed in this study that the measurements of x-ray spectrum, μ/ρ and Z eff using biomaterials as attenuators confirmed that the thickness, density, composition of the samples, the incident photon energy are factors that determine the characteristics of radiation in a tissue or equivalent material. (Author)

The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra

Energy Technology Data Exchange (ETDEWEB)

Vasilatou, K.; Michaud, J. M.; Baykusheva, D.; Grassi, G.; Merkt, F. [Laboratorium für Physikalische Chemie, ETH Zürich, CH-8093 Zurich (Switzerland)

2014-08-14

The cyclopropene radical cation (c-C{sub 3}H{sub 4}{sup +}) is an important but poorly characterized three-membered-ring hydrocarbon. We report on a measurement of the high-resolution photoelectron and photoionization spectra of cyclopropene and several deuterated isotopomers, from which we have determined the rovibrational energy level structure of the X{sup ~+} {sup 2}B{sub 2} ground electronic state of c-C{sub 3}H{sub 4}{sup +} at low energies for the first time. The synthesis of the partially deuterated isotopomers always resulted in mixtures of several isotopomers, differing in their number of D atoms and in the location of these atoms, so that the photoelectron spectra of deuterated samples are superpositions of the spectra of several isotopomers. The rotationally resolved spectra indicate a C{sub 2v}-symmetric R{sub 0} structure for the ground electronic state of c-C{sub 3}H{sub 4}{sup +}. Two vibrational modes of c-C{sub 3}H{sub 4}{sup +} are found to have vibrational wave numbers below 300 cm{sup −1}, which is surprising for such a small cyclic hydrocarbon. The analysis of the isotopic shifts of the vibrational levels enabled the assignment of the lowest-frequency mode (fundamental wave number of ≈110 cm{sup −1} in c-C{sub 3}H{sub 4}{sup +}) to the CH{sub 2} torsional mode (ν{sub 8}{sup +}, A{sub 2} symmetry) and of the second-lowest-frequency mode (≈210 cm{sup −1} in c-C{sub 3}H{sub 4}{sup +}) to a mode combining a CH out-of-plane with a CH{sub 2} rocking motion (ν{sub 15}{sup +}, B{sub 2} symmetry). The potential energy along the CH{sub 2} torsional coordinate is flat near the equilibrium structure and leads to a pronounced anharmonicity.

Charge exchange and ionization in atom-multiply-charged ion collisions

International Nuclear Information System (INIS)

Presnyakov, L.P.; Uskov, D.B.

1988-01-01

This study investigates one-electron transitions to the continuous and discrete spectra induced by a collision of atom A and multiply-charged ion B +Z with nuclear charge Z > 3. An analytical method is developed the charge-exchange reaction; this method is a generalization of the decay model and the approximation of nonadiabatic coupling of two states that are used as limiting cases in the proposed approach

Theory of X-ray absorption and emission spectra

International Nuclear Information System (INIS)

Mukoyama, Takeshi

2004-01-01

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

Proton and electron impact on molecular and atomic oxygen: I. High resolution fluorescence spectra in the visible and VUV spectral range and emission cross-sections for dissociative ionisation and excitation of O2

International Nuclear Information System (INIS)

Wilhelmi, O.; Schartner, K.H.

2000-01-01

For pt.II see ibid., vol.11, p.45-58, 2000. Molecular oxygen O 2 was dissociated in collisions with protons and electrons in the intermediate velocity range (p + -energies: 17-800 keV, e - -energies: 0.2-2 keV). Fluorescence from excited atomic and singly ionised fragments and from singly ionised molecules was detected in the VUV and in the visible and near UV spectral range. Highly resolved spectra are presented for the VUV (46-131 nm) and the near UV/visible (340-605 nm) spectral range. Absolute emission cross-sections have been determined for dissociative ionisation and excitation leading to fluorescence in the VUV. Results are compared with published data. (orig.)

New conception in the theory of chemical bonding; the role of core and valence atomic orbitals in formation of chemical bonds

International Nuclear Information System (INIS)

Kostikova, G.P.; Kostikov, Yu.P.; Korol'kov, D.V.

1986-01-01

An analysis of x-ray photoelectron spectra leads to a simple and consistent conception in the theory of chemical bonding, which satisfies (unlike the simple MO-LCAO theory) the virial theorem and defines the roles of the core and valence atomic orbitals in the formation of chemical bonds. Its essence is clear from the foregoing: the exothermic effects of the formation of complexes are caused by the lowering of the energies of the core levels of the central atoms with simultaneous small changes in the energies of the core levels of the ligands despite the significant destabilization of the delocalized valence MO's in comparison to the orbital energies of the corresponding free atoms. In order to confirm these ideas, they recorded the x-ray photoelectron spectra of the valence region and the inner levels of single-crystal silicon carbide, silicon, and graphite

Theoretical femtosecond physics atoms and molecules in strong laser fields

CERN Document Server

Grossmann, Frank

2018-01-01

This textbook extends from the basics of femtosecond physics all the way to some of the latest developments in the field. In this updated edition, the chapter on laser-driven atoms is augmented by the discussion of two-electron atoms interacting with strong and short laser pulses, as well as by a review of ATI rings and low energy structures in photo-electron spectra. In the chapter on laser-driven molecules a discussion of 2D infrared spectroscopy is incorporated. Theoretical investigations of atoms and molecules interacting with pulsed lasers up to atomic field strengths on the order of 10^16 W/cm² are leading to an understanding of many challenging experimental discoveries. The presentation starts with a brief introduction to pulsed laser physics. The basis for the non-perturbative treatment of laser-matter interaction in the book is the time-dependent Schrödinger equation. Its analytical as well as numerical solution are laid out in some detail. The light field is treated classically and different possi...

Prediction of peak overlap in NMR spectra

International Nuclear Information System (INIS)

Hefke, Frederik; Schmucki, Roland; Güntert, Peter

2013-01-01

Peak overlap is one of the major factors complicating the analysis of biomolecular NMR spectra. We present a general method for predicting the extent of peak overlap in multidimensional NMR spectra and its validation using both, experimental data sets and Monte Carlo simulation. The method is based on knowledge of the magnetization transfer pathways of the NMR experiments and chemical shift statistics from the Biological Magnetic Resonance Data Bank. Assuming a normal distribution with characteristic mean value and standard deviation for the chemical shift of each observable atom, an analytic expression was derived for the expected overlap probability of the cross peaks. The analytical approach was verified to agree with the average peak overlap in a large number of individual peak lists simulated using the same chemical shift statistics. The method was applied to eight proteins, including an intrinsically disordered one, for which the prediction results could be compared with the actual overlap based on the experimentally measured chemical shifts. The extent of overlap predicted using only statistical chemical shift information was in good agreement with the overlap that was observed when the measured shifts were used in the virtual spectrum, except for the intrinsically disordered protein. Since the spectral complexity of a protein NMR spectrum is a crucial factor for protein structure determination, analytical overlap prediction can be used to identify potentially difficult proteins before conducting NMR experiments. Overlap predictions can be tailored to particular classes of proteins by preparing statistics from corresponding protein databases. The method is also suitable for optimizing recording parameters and labeling schemes for NMR experiments and improving the reliability of automated spectra analysis and protein structure determination.

NLTE ANALYSIS OF HIGH-RESOLUTION H -BAND SPECTRA. II. NEUTRAL MAGNESIUM

Energy Technology Data Exchange (ETDEWEB)

Zhang, Junbo; Shi, Jianrong; Liu, Chao [Key Laboratory of Optical Astronomy, National Astronomical Observatories, Chinese Academy of Sciences, A20 Datun Road, Chaoyang District, Beijing 100012 (China); Pan, Kaike [Apache Point Observatory and New Mexico State University, P.O. Box 59, Sunspot, NM 88349-0059 (United States); Prieto, Carlos Allende, E-mail: sjr@bao.ac.cn [Instituto de Astrofísica de Canarias, E-38205 La Laguna, Tenerife (Spain)

2017-01-20

Aiming at testing the validity of our magnesium atomic model and investigating the effects of non-local thermodynamical equilibrium (NLTE) on the formation of the H -band neutral magnesium lines, we derive the differential Mg abundances from selected transitions for 13 stars either adopting or relaxing the assumption of local thermodynamical equilibrium (LTE). Our analysis is based on high-resolution and high signal-to-noise ratio H -band spectra from the Apache Point Observatory Galactic Evolution Experiment (APOGEE) and optical spectra from several instruments. The absolute differences between the Mg abundances derived from the two wavelength bands are always less than 0.1 dex in the NLTE analysis, while they are slightly larger for the LTE case. This suggests that our Mg atomic model is appropriate for investigating the NLTE formation of the H -band Mg lines. The NLTE corrections for the Mg i H -band lines are sensitive to the surface gravity, becoming larger for smaller log g values, and strong lines are more susceptible to departures from LTE. For cool giants, NLTE corrections tend to be negative, and for the strong line at 15765 Å they reach −0.14 dex in our sample, and up to −0.22 dex for other APOGEE stars. Our results suggest that it is important to include NLTE corrections in determining Mg abundances from the H -band Mg i transitions, especially when strong lines are used.

Chains of benzenes with lithium-atom adsorption: Vibrations and spontaneous symmetry breaking

Science.gov (United States)

Ortiz, Yenni P.; Stegmann, Thomas; Klein, Douglas J.; Seligman, Thomas H.

2017-09-01

We study effects of different configurations of adsorbates on the vibrational modes as well as symmetries of polyacenes and poly-p-phenylenes focusing on lithium atom adsorption. We found that the spectra of the vibrational modes distinguish the different configurations. For more regular adsorption schemes the lowest states are bending and torsion modes of the skeleton, which are essentially followed by the adsorbate. On poly-p-phenylenes we found that lithium adsorption reduces and often eliminates the torsion between rings thus increasing symmetry. There is spontaneous symmetry breaking in poly-p-phenylenes due to double adsorption of lithium atoms on alternating rings.

Non-Local Effects in Kaonic Atoms

International Nuclear Information System (INIS)

Lutz, M.; Florkowski, W.

2000-01-01

Optical potentials with non-local (gradient) terms are used to describe the spectra of kaonic atoms. The strength of the non-local terms is determined from a many-body calculation of the kaon self energy in nuclear matter. We find that the non-local terms are quantitatively important and the results depend strongly on the way the gradient terms are arranged. Phenomenologically successful description is obtained for p-wave like optical potentials. It is suggested that the microscopic form of the non-local interaction terms is obtained systematically by means of a semi-classical expansion of the nucleus structure. (author)

Effects of the Substituents of Boron Atoms on Conjugated Polymers Containing B←N Units.

Science.gov (United States)

Liu, Jun; Wang, Tao; Dou, Chuandong; Wang, Lixiang

2018-06-15

Organoboron chemistry is a new tool to tune the electronic structures and properties of conjugated polymers, which are important for applications in organic opto-electronic devices. To investigate the effects of substituents of boron atoms on conjugated polymers, we synthesized three conjugated polymers based on double B←N bridged bipyridine (BNBP) with various substituents on the boron atoms. By changing the substituents from four phenyl groups and two phenyl groups/two fluorine atoms to four fluorine atoms, the BNBP-based polymers show the blue-shifted absorption spectra, decreased LUMO/HOMO energy levels and enhanced electron affinities, as well as the increased electron mobilities. Moreover, these BNBP-based polymers can be used as electron acceptors for all-polymer solar cells. These results demonstrate that the substituents of boron atoms can effectively modulate the electronic properties and applications of conjugated polymers. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Advanced Spectral Library (ASTRAL): Atomic Fluorescence in Cool, Evolved Stars

Science.gov (United States)

Carpenter, Ken G.; Nielsen, Krister E.; Kober, Gladys V.; Rau, Gioia

2018-01-01

The "Advanced Spectral Library (ASTRAL) Project: Cool Stars" (PI = T. Ayres) collected a definitive set of representative, high-resolution (R~46,000 in the FUV up to ~1700 Å, R~30,000 for 1700-2150 Å, and R~114,000 >2150 Å) and high signal/noise (S/N>100) UV spectra of eight F-M evolved cool stars. These extremely high-quality STIS UV echelle spectra are available from the HST archive and from the Univ. of Colorado (http://casa.colorado.edu/~ayres/ASTRAL/) and will enable investigations of a broad range of problems -- stellar, interstellar, and beyond -- for many years. In this paper, we extend our study of the very rich emission-line spectra of the four evolved K-M stars in the sample, Beta Gem (K0 IIIb), Gamma Dra (K5 III), Gamma Cru (M3.4 III), and Alpha Ori (M2 Iab), to study the atomic fluorescence processes operating in their outer atmospheres. We summarize the pumping transitions and fluorescent line products known on the basis of previous work (e.g. Carpenter 1988, etc.) and newly identified in our current, on-going analysis of these extraordinary ASTRAL STIS spectra.

Atomic data for integrated tokamak modelling

International Nuclear Information System (INIS)

Toekesi, K.

2013-01-01

The Integrated Tokamak Modeling Task Force (ITM-TF) was set up in 2004. The main target is to coordinate the European fusion modeling effort and providing a complete European modeling structure for International Thermonuclear Experimental Reactor (ITER), with the highest degree of flexibility. For the accurate simulation of the processes in the active fusion reactor in the ITM-TF, numerous atomic, molecular, nuclear and surface related data are required. In this work we present total-, single- and multiple-ionization and charge exchange cross sections in close connection to the ITM-TF. Interpretation of these cross sections in multi-electron ion-atom collisions is a challenging task for theories. The main difficulty is caused by the many-body feature of the collision, involving the projectile, projectile electron(s), target nucleus, and target electron(s). The classical trajectory Monte Carlo (CTMC) method has been quite successful in dealing with the atomic processes in ion-atom collisions. One of the advantages of the CTMC method is that many-body interactions are exactly taken into account related CTMC simulations for a various collision systems are presented. To highlight the efficiency of the method we present electron emission cross sections in collision between dressed Al q+ ions with He target. The theory delivers separate spectra for electrons emitted from the target and the projectile. By summing these two components in the rest frame of the target we may make a comparison with available experimental data. For the collision system in question, a significant contribution from Fermi-shuttle ionization has to be expected in the spectra at energies higher than E=0.5 m e (nV) 2 , where m e is the mass of the electron, V the projectile velocity and n an integer greater than 1. We found enhanced electron yields compared to first order theory in this region of CTMC spectra, which can be directly attributed to the contribution of Fermi-shuttle type multiple

Towards atomically resolved EELS elemental and fine structure mapping via multi-frame and energy-offset correction spectroscopy.

Science.gov (United States)

Wang, Yi; Huang, Michael R S; Salzberger, Ute; Hahn, Kersten; Sigle, Wilfried; van Aken, Peter A

2018-01-01

Electron energy-loss spectroscopy and energy-dispersive X-ray spectroscopy are two of the most common means for chemical analysis in the scanning transmission electron microscope. The marked progress of the instrumentation hardware has made chemical analysis at atomic resolution readily possible nowadays. However, the acquisition and interpretation of atomically resolved spectra can still be problematic due to image distortions and poor signal-to-noise ratio of the spectra, especially for investigation of energy-loss near-edge fine structures. By combining multi-frame spectrum imaging and automatic energy-offset correction, we developed a spectrum imaging technique implemented into customized DigitalMicrograph scripts for suppressing image distortions and improving the signal-to-noise ratio. With practical examples, i.e. SrTiO 3 bulk material and Sr-doped La 2 CuO 4 superlattices, we demonstrate the improvement of elemental mapping and the EELS spectrum quality, which opens up new possibilities for atomically resolved EELS fine structure mapping. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

Theoretical and Experimental Analysis of Fast Neutron Spectra

Energy Technology Data Exchange (ETDEWEB)

Van Dam, H.; Kleijn, H. R. [Reactor Instituut, Delft (Netherlands)

1968-04-15

The reactor physics division of the Inter-Academic Reactor Institute at Delft is concentrating its efforts in the field of fast reactor physics on problems of a more fundamental nature. The object of the programme is to determine experimentally a number of microscopic reactor physics parameters such as conversion potentials, fission ratios and Doppler coefficients for simple geometries and material compositions. Because of the extreme importance of knowledge of the neutron spectrum for the interpretation of the results, attention has initially been concentrated on both the measurement and the calculation of fast neutron spectra. The transport of neutrons in absorbing and non-absorbing heavy atom materials is studied by solving the Boltzmann equation. Both isotropic and anisotropic scattering are considered. Anisotropic scattering is treated by the P{sub n}-approximation, while flux-anisotropy is handled with the S{sub N}-method. In the code FAST-DELFT, scattering is treated up to the P{sub 4} component, a further extension of which is useless because of the lack of available cross-section data. By using this method, the effect of scattering anisotropy on the spectrum formation has been studied. In addition the influence of group cross-section inaccuracies was determined. The experimental work has been concentrated on methods to determine in-core spectra. Using home-made proportional counters with gamma-ray discrimination provisions fast neutron spectra have been measured in simple geometries. These experiments were complemented by foil measurements in the lower energy region. The results of this work are presented in this paper. (author)

Atomic-level studies of superconducting YBa2Cu3O/sub 7-x/

International Nuclear Information System (INIS)

Kellogg, G.L.; Brenner, S.S.

1987-01-01

The transmission electron microscope, field ion microscope, and imaging atom-probe mass spectrometer have been used to examine the structure and composition of field-emitter ''tips'' prepared from hot-pressed samples of YBa 2 Cu 3 O/sub 7-x/. Transmission electron microscope images of the tip apex clearly show periodic defect structures which are interpreted as twins boundaries. Field ion microscope images reveal the structure of the samples in atomic resolution and indicate that the material can be field evaporated in a uniform, layer-by-layer fashion. Imaging atom-probe mass spectra contain signals corresponding to all of the constituent elements with intensities fairly consistent with the 1-2-3 ratio of the metals, but highly deficient in oxygen

Effect of second-sphere cation nature on the character of IR spectra of molybdeum(4, 5) cyanide complexes

International Nuclear Information System (INIS)

Zubritskaya, D.I.; Semenishin, D.I.; Vretsena, N.B.; Chernyak, B.I.

1989-01-01

The effect of nature of second-sphere cations on IR spectra of molybdeum (4, 5) cyanide complexes is studied. It is found that the increase in the first ionization potential (radius decrease) brings about the increase in the frequency of valent variations ν (CN). This proves the possibility of formation of bridge bonds Mo-CN-M in the compounds (M-alkali, alkaline earth or rare earth metal, Cs, Y). The conclusion is made on a considerable effect of the nature of second-sphere cations and oxidation degree of complexing agent atoms on the nature of IR spectra of octacyanomolybdates (4, 5)

Inductively coupled plasma-atomic emission spectroscopy

International Nuclear Information System (INIS)

Winge, R.K.; Fassel, V.A.; Peterson, V.J.; Floyd, M.A.

1985-01-01

This atlas of inductively coupled plasma-atomic emission spectroscopy records the spectra of the elements in a way that would reveal the general nature of the spectra, in all their simplicity or complexity; and offers a definitive summary of the most prominent spectral lines of the elements, i.e., those most likely to be useful for the determination of trace and ultratrace concentrations; it provides reliable estimates, based on the recorded experimental spectra, of the powers of detection of the listed prominent lines; and assesses the very important problem of spectral interferences. The atlas is composed of three main sections. Part I is concerned with the historical aspects of compilations of spectral information. Part II is based on 232 wavelength scans of 70 elements. Each of the wavelength scans covers an 80 nm spectral region. These scans allow a rapid comparison of the background and spectral line intensities emitted in the ICP and provide a ready means for identification of the most prominent lines of each element and for estimation of the trace element analytical capabilities of these lines. A listing of 973 prominent lines with associated detection limits is also presented. Part III addresses the problem of spectral interferences. On this topic a detailed collection of coincidence profiles is presented for 281 of the most prominent lines, each with profiles of ten of the most prevalent concomitants superimposed. (Auth.)

Electronic spectral properties of surfaces and adsorbates and atom-adsorbate van der Waals interactions

International Nuclear Information System (INIS)

Lovric, D.; Gumhalter, B.

1988-01-01

The relevance of van der Waals interactions in the scattering of neutral atoms from adsorbates has been recently confirmed by highly sensitive molecular-beam techniques. The theoretical descriptions of the collision dynamics which followed the experimental studies have necessitated very careful qualitative and quantitative examinations and evaluations of the properties of atom-adsorbate van der Waals interactions for specific systems. In this work we present a microscopic calculation of the strengths and reference-plane positions for van der Waals potentials relevant for scattering of He atoms from CO adsorbed on various metallic substrates. In order to take into account the specificities of the polarization properties of real metals (noble and transition metals) and of chemisorbed CO, we first calculate the spectra of the electronic excitations characteristic of the respective electronic subsystems by using various data sources available and combine them with the existing theoretical models. The reliability of the calculated spectra is then verified in each particular case by universal sum rules which may be established for the electronic excitations of surfaces and adsorbates. The substrate and adsorbate polarization properties which derive from these calculations serve as input data for the evaluation of the strengths and reference-plane positions of van der Waals potentials whose computed values are tabulated for a number of real chemisorption systems. The implications of the obtained results are discussed in regard to the atom-adsorbate scattering cross sections pertinent to molecular-beam scattering experiments

Role of hydrogen in the chemical vapor deposition growth of MoS2 atomic layers

Science.gov (United States)

Li, Xiao; Li, Xinming; Zang, Xiaobei; Zhu, Miao; He, Yijia; Wang, Kunlin; Xie, Dan; Zhu, Hongwei

2015-04-01

Hydrogen plays a crucial role in the chemical vapor deposition (CVD) growth of graphene. Here, we have revealed the roles of hydrogen in the two-step CVD growth of MoS2. Our study demonstrates that hydrogen acts as the following: (i) an inhibitor of the thermal-induced etching effect in the continuous film growth process; and (ii) a promoter of the desulfurization reaction by decreasing the S/Mo atomic ratio and the oxidation reaction of the obtained MoSx (0 desulfurization reaction by decreasing the S/Mo atomic ratio and the oxidation reaction of the obtained MoSx (0 < x < 2) films. A high hydrogen content of more than 100% in argon forms nano-sized circle-like defects and damages the continuity and uniformity of the film. Continuous MoS2 films with a high crystallinity and a nearly perfect S/Mo atomic ratio were finally obtained after sulfurization annealing with a hydrogen content in the range of 20%-80%. This insightful understanding reveals the crucial roles of hydrogen in the CVD growth of MoS2 and paves the way for the controllable synthesis of two-dimensional materials. Electronic supplementary information (ESI) available: Low-magnification optical images; Raman spectra of 0% and 5% H2 samples; AFM characterization; Schematic of the film before and after sulfurization annealing; Schematic illustrations of two typical Raman-active phonon modes (E12g, A1g); Raman (mapping) spectra for 40% and 80% H2 samples before and after sulfurization annealing; PL spectra. See DOI: 10.1039/c5nr00904a

Matrix infrared spectra and electronic structure calculations of the first actinide borylene: FB=ThF(2).

Science.gov (United States)

Wang, Xuefeng; Roos, Björn O; Andrews, Lester

2010-03-14

Laser-ablated Th atoms react with BF(3) during condensation in excess argon at 6 K to form the first actinide borylene (FB=ThF(2)) and actinide-boron multiple bond. Three new product absorptions in the B-F and Th-F stretching regions of matrix infrared spectra are assigned to FB=ThF(2) from comparison to theoretically predicted vibrational frequencies.

Inner-shell near-threshold photoionization of A-C60 endohedral atoms

International Nuclear Information System (INIS)

Baltenkov, Arkadiy S.; Dolmatov, Valery K.; Manson, Steven T.

2002-01-01

Photoelectron angular distributions and total photoionization cross sections of near-threshold 1s photoionization of Li from the oriented-in-space endohedral Li-C 60 fullerene are investigated within the framework of our recently developed photoionization theory of multicenter formations. Both at-the-center and off-the-center endohedral Li are considered, and off-the-center effects are shown to be of extreme importance, in contrast to the conventional wisdom. Multiple-scattering effects on the outgoing photoelectron are included and found to influence the photoionization spectra strongly, e.g., decreasing the cross section by more than an order of magnitude in certain cases, as compared to the situation when such effects are neglected. Diffraction resonances in the photoionization cross section of the endohedral Li atom are found as a result of the multicenter nature of the C 60 surrounding cage, and these are compared with the results of other empirical and ab initio theories. Since there is nothing particularly special about Li 1s with respect to photoionization, the trends uncovered in this paper should qualitatively apply to near-threshold inner-shell ns photoionization spectra of virtually any endohedral atom A from any A-C 60 endohedral fullerene formation

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

International Nuclear Information System (INIS)

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

2014-01-01

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

Proceedings of the international seminar on atomic processes in plasmas

Energy Technology Data Exchange (ETDEWEB)

Kato, Takako; Murakami, Izumi [eds.

2000-01-01

The International Seminar on Atomic Processes in Plasmas (ISAPP), a satellite meeting to the ICPEAC was held July 28-29 at the National Institute for Fusion Science in Toki, Gifu, Japan. About 110 scientists attended the ISAPP meeting and discussed atomic processes and atomic data required for fusion research. This Proceedings book includes the papers of the talks, posters and panel discussion given at the meeting. The invited talks described the super configuration array method for complex spectra, near-LTE atomic kinetics, R-matrix calculations, the binary-encounter dipole model for electron-impact ionization of molecules, other calculations of molecular processes, the ADAS project and the NIFS atomic data-base, and a survey of the role of molecular processes in divertor plasmas. On the experimental side crossed-beam ion-ion collision-experiments for charge transfer, and storage-ring and EBIT measurements of ionization, excitation and dielectronic recombination cross-sections were presented, and atomic processes important for x-ray laser experiments and x-ray spectroscopy of astrophysical plasmas were described. The new method of plasma polarization spectroscopy was outlined. There was also a spectroscopic study of particle transport in JT-60U, new results for detached plasmas, and a sketch of the first hot plasma experiments with the Large Helical Device recently completed at NIFS. The 63 of the presented papers are indexed individually. (J.P.N.)

VISIONS: Remote Observations of a Spatially-Structured Filamentary Source of Energetic Neutral Atoms near the Polar Cap Boundary During an Auroral Substorm

Science.gov (United States)

Collier, Michael R.; Chornay, D.; Clemmons, J.; Keller, J. W.; Klenzing, J.; Kujawski, J.; McLain, J.; Pfaff, R.; Rowland, D.; Zettergren, M.

2015-01-01

We report initial results from the VISualizing Ion Outflow via Neutral atom imaging during a Substorm (VISIONS) rocket that flew through and near several regions of enhanced auroral activity and also sensed regions of ion outflow both remotely and directly. The observed neutral atom fluxes were largest at the lower energies and generally higher in the auroral zone than in the polar cap. In this paper, we focus on data from the latter half of the VISIONS trajectory when the rocket traversed the polar cap region. During this period, many of the energetic neutral atom spectra show a peak at 100 electronvolts. Spectra with peaks around 100 electronvolts are also observed in the Electrostatic Ion Analyzer (EIA) data consistent with these ions comprising the source population for the energetic neutral atoms. The EIA observations of this low energy population extend only over a few tens of kilometers. Furthermore, the directionality of the arriving energetic neutral atoms is consistent with either this spatially localized source of energetic ions extending from as low as about 300 kilometers up to above 600 kilometers or a larger source of energetic ions to the southwest.

Calculation of Bremsstrahlung radiation of electrons on atoms in wide energy range of photons

CERN Document Server

Romanikhin, V P

2002-01-01

The complete spectra of the Bremsstrahlung radiation on the krypton atoms within the range of the photon energies of 10-25000 eV and lanthanum near the potential of the 4d-shell ionization is carried out. The atoms summarized polarizability is calculated on the basis of the simple semiclassical approximation of the local electron density and experimental data on the photoabsorption. The comparison with the calculational results is carried out through the method of distorted partial waves (PDWA) for Kr and with the experimental data on La

Atomic Emission Spectra Diagnosis and Electron Density Measurement of Semiconductor Bridge (SCB) Plasma

International Nuclear Information System (INIS)

Feng Hongyan; Zhu Shunguan; Zhang Lin; Wan Xiaoxia; Li Yan; Shen Ruiqi

2010-01-01

Emission spectra of a semiconductor bridge (SCB) plasma in a visible range was studied in air. The electron density was measured in a conventional way from the broadening of the A1 I 394.4 nm Stark width. Based on the Saha equation, a system for recording the intensity of Si I 390.5 nm and Si II 413.1 nm was designed. With this technique, the SCB plasma electron density was measured well and accurately. Moreover, the electron density distribution Vs time was acquired from one SCB discharge. The individual result from the broadening of the Al I 394.4 nm Stark width and Saha equation was all in the range of 10 15 cm -3 to 10 16 cm -3 . Finally the presumption of the local thermodynamic equilibrium (LTE) condition was validated.

An Experimental Study of the Fluorescence Spectrum of Cesium Atoms in the Presence of a Buffer Gas

Science.gov (United States)

Davydov, V. G.; Kulyasov, V. N.