WorldWideScience

Sample records for atomic hydrogen adsorbate

  1. Revisiting the inelastic electron tunneling spectroscopy of single hydrogen atom adsorbed on the Cu(100) surface

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Zhuoling; Wang, Hao [Centre for Nanoscale Science and Technology, Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871 (China); Sanvito, Stefano [School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2 (Ireland); Hou, Shimin, E-mail: smhou@pku.edu.cn [Centre for Nanoscale Science and Technology, Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871 (China); Beida Information Research (BIR), Tianjin 300457 (China)

    2015-12-21

    Inelastic electron tunneling spectroscopy (IETS) of a single hydrogen atom on the Cu(100) surface in a scanning tunneling microscopy (STM) configuration has been investigated by employing the non-equilibrium Green’s function formalism combined with density functional theory. The electron-vibration interaction is treated at the level of lowest order expansion. Our calculations show that the single peak observed in the previous STM-IETS experiments is dominated by the perpendicular mode of the adsorbed H atom, while the parallel one only makes a negligible contribution even when the STM tip is laterally displaced from the top position of the H atom. This propensity of the IETS is deeply rooted in the symmetry of the vibrational modes and the characteristics of the conduction channel of the Cu-H-Cu tunneling junction, which is mainly composed of the 4s and 4p{sub z} atomic orbitals of the Cu apex atom and the 1s orbital of the adsorbed H atom. These findings are helpful for deepening our understanding of the propensity rules for IETS and promoting IETS as a more popular spectroscopic tool for molecular devices.

  2. Revisiting the inelastic electron tunneling spectroscopy of single hydrogen atom adsorbed on the Cu(100) surface

    Science.gov (United States)

    Jiang, Zhuoling; Wang, Hao; Sanvito, Stefano; Hou, Shimin

    2015-12-01

    Inelastic electron tunneling spectroscopy (IETS) of a single hydrogen atom on the Cu(100) surface in a scanning tunneling microscopy (STM) configuration has been investigated by employing the non-equilibrium Green's function formalism combined with density functional theory. The electron-vibration interaction is treated at the level of lowest order expansion. Our calculations show that the single peak observed in the previous STM-IETS experiments is dominated by the perpendicular mode of the adsorbed H atom, while the parallel one only makes a negligible contribution even when the STM tip is laterally displaced from the top position of the H atom. This propensity of the IETS is deeply rooted in the symmetry of the vibrational modes and the characteristics of the conduction channel of the Cu-H-Cu tunneling junction, which is mainly composed of the 4s and 4pz atomic orbitals of the Cu apex atom and the 1s orbital of the adsorbed H atom. These findings are helpful for deepening our understanding of the propensity rules for IETS and promoting IETS as a more popular spectroscopic tool for molecular devices.

  3. Revisiting the inelastic electron tunneling spectroscopy of single hydrogen atom adsorbed on the Cu(100) surface

    International Nuclear Information System (INIS)

    Inelastic electron tunneling spectroscopy (IETS) of a single hydrogen atom on the Cu(100) surface in a scanning tunneling microscopy (STM) configuration has been investigated by employing the non-equilibrium Green’s function formalism combined with density functional theory. The electron-vibration interaction is treated at the level of lowest order expansion. Our calculations show that the single peak observed in the previous STM-IETS experiments is dominated by the perpendicular mode of the adsorbed H atom, while the parallel one only makes a negligible contribution even when the STM tip is laterally displaced from the top position of the H atom. This propensity of the IETS is deeply rooted in the symmetry of the vibrational modes and the characteristics of the conduction channel of the Cu-H-Cu tunneling junction, which is mainly composed of the 4s and 4pz atomic orbitals of the Cu apex atom and the 1s orbital of the adsorbed H atom. These findings are helpful for deepening our understanding of the propensity rules for IETS and promoting IETS as a more popular spectroscopic tool for molecular devices

  4. Inside the Hydrogen Atom

    CERN Document Server

    Nowakowski, M; Fierro, D Bedoya; Manjarres, A D Bermudez

    2016-01-01

    We apply the non-linear Euler-Heisenberg theory to calculate the electric field inside the hydrogen atom. We will demonstrate that the electric field calculated in the Euler-Heisenberg theory can be much smaller than the corresponding field emerging from the Maxwellian theory. In the hydrogen atom this happens only at very small distances. This effect reduces the large electric field inside the hydrogen atom calculated from the electromagnetic form-factors via the Maxwell equations. The energy content of the field is below the pair production threshold.

  5. Antiprotonic-hydrogen atoms

    International Nuclear Information System (INIS)

    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)

  6. HYDROGEN BONDING IN POLYMERIC ADSORBENTS BASED ADSORPTION AND SEPARATION

    Institute of Scientific and Technical Information of China (English)

    XUMancai; SHIZuoqing; 等

    2000-01-01

    After a concise introduction of hydrogen bonding effects in solute-solute and solute-solvent bonding,the design of polymeric adsorbents based on hydrogen bonding ,selectivity in adsorption through hydrogen bonding,and characterization of hydrogen bonding in adsorption and separation were reviewed with 28 references.

  7. Polarized atomic hydrogen beam

    Energy Technology Data Exchange (ETDEWEB)

    Chan, N.; Crowe, D.M.; Lubell, M.S.; Tang, F.C.; Vasilakis, A.; Mulligan, F.J.; Slevin, J.

    1988-12-01

    We describe the design and operating characteristics of a simple polarized atomic hydrogen beam particularly suitable for applications to crossed beams experiments. In addition to experimental measurements, we present the results of detailed computer models, using Monte-Carlo ray tracing techniques, optical analogs, and phase-space methods, that not only provide us with a confirmation of our measurement, but also allow us to characterize the density, polarization, and atomic fraction of the beam at all points along its path. As a subsidiary result, we also present measurements of the relative and absolute efficiencies of the V/G Supavac mass analyzer for masses 1 and 2.

  8. Stable atomic hydrogen: Polarized atomic beam source

    International Nuclear Information System (INIS)

    We have carried out experiments with stable atomic hydrogen with a view to possible applications in polarized targets or polarized atomic beam sources. Recent results from the stabilization apparatus are described. The first stable atomic hydrogen beam source based on the microwave extraction method (which is being tested ) is presented. The effect of the stabilized hydrogen gas density on the properties of the source is discussed. (orig.)

  9. Linear hydrogen adsorbate structures on graphite induced by self-assembled molecular monolayers

    DEFF Research Database (Denmark)

    Nilsson, Louis; Sljivancanin, Zeljko; Balog, Richard; Xu, Wei; Linderoth, Trolle René; Lægsgaard, Erik; Stensgaard, Ivan; Hammer, Bjørk; Besenbacher, Flemming; Hornekær, Liv

    2012-01-01

    Combined scanning tunnelling microscopy measurements and density functional theory calculations reveal a method to induce linear structures of hydrogen adsorbates on graphite by covering the surface with a self-assembled molecular monolayer of cyanuric acid and exposing it to atomic hydrogen. The...... method can in principle be applied to obtain nanopatterned hydrogen structures on free standing graphene and graphene laid down on insulating substrates, hereby opening up for the possibility of substrate independent bandgap engineering of graphene....

  10. Sampling the Hydrogen Atom

    Directory of Open Access Journals (Sweden)

    Graves N.

    2013-01-01

    Full Text Available A model is proposed for the hydrogen atom in which the electron is an objectively real particle orbiting at very near to light speed. The model is based on the postulate that certain velocity terms associated with orbiting bodies can be considered as being af- fected by relativity. This leads to a model for the atom in which the stable electron orbits are associated with orbital velocities where Gamma is n /α , leading to the idea that it is Gamma that is quantized and not angular momentum as in the Bohr and other models. The model provides a mechanism which leads to quantization of energy levels within the atom and also provides a simple mechanical explanation for the Fine Struc- ture Constant. The mechanism is closely associated with the Sampling theorem and the related phenomenon of aliasing developed in the mid-20th century by engineers at Bell labs.

  11. Low Pressure Adsorbent for Recovery & Storage Vented Hydrogen Project

    Data.gov (United States)

    National Aeronautics and Space Administration — A high performance fullerene-based adsorbent is proposed for recovery and storage hydrogen and separating helium via pressure-swing-adsorption (PSA) process....

  12. Hydrogen molecule on lithium adsorbed graphene: A DFT study

    Science.gov (United States)

    Kaur, Gagandeep; Gupta, Shuchi; Gaganpreet, Dharamvir, Keya

    2016-05-01

    Electronic structure calculations for the adsorption of molecular hydrogen on lithium (Li) decorated and pristine graphene have been studied systematically using SIESTA code [1] within the framework of the first-principle DFT under the Perdew-Burke-Ernzerhof (PBE) form of the generalized gradient approximation (GGA)[2], including spin polarization. The energy of adsorption of hydrogen molecule on graphene is always enhanced by the presence of co-adsorbed lithium. The most efficient adsorption configuration is when H2 is lying parallel to lithium adsorbed graphene which is in contrast to its adsorption on pristine graphene (PG) where it prefers perpendicular orientation.

  13. Silver diffusion over silicon surfaces with adsorbed tin atoms

    International Nuclear Information System (INIS)

    Silver diffusion over the (111), (100), and (110) surfaces of silicon with preliminarily adsorbed tin atoms is studied by Auger electron spectroscopy and low-energy electron diffraction. Diffusion is observed only on the surface of Si(111)-2√3 × 2√3-Sn. The diffusion mechanism is established. It is found that the diffusion coefficient depends on the concentration of diffusing atoms. The diffusion coefficient decreases with increasing silver concentration, while the activation energy and the preexponential factor increase

  14. Rotational Spectromicroscopy: Imaging the Orbital Interaction between Molecular Hydrogen and an Adsorbed Molecule

    Science.gov (United States)

    Li, Shaowei; Yuan, Dingwang; Yu, Arthur; Czap, Gregory; Wu, Ruqian; Ho, W.

    2015-05-01

    A hydrogen molecule can diffuse freely on the surface and be trapped above an adsorbed molecule within the junction of a scanning tunneling microscope. The trapped dihydrogen exhibits the properties of a free rotor. Here we show that the intermolecular interaction between dihydrogen and Mg-porphyrin (MgP) can be visualized by imaging j =0 to 2 rotational excitation of dihydrogen. The interaction leads to a weakened H-H bond and modest electron donation from the dihydrogen to the lowest unoccupied molecular orbital of MgP, a process similarly observed for the interaction between dihydrogen and an adsorbed Au atom.

  15. Rotational Spectromicroscopy: Imaging the Orbital Interaction between Molecular Hydrogen and an Adsorbed Molecule.

    Science.gov (United States)

    Li, Shaowei; Yuan, Dingwang; Yu, Arthur; Czap, Gregory; Wu, Ruqian; Ho, W

    2015-05-22

    A hydrogen molecule can diffuse freely on the surface and be trapped above an adsorbed molecule within the junction of a scanning tunneling microscope. The trapped dihydrogen exhibits the properties of a free rotor. Here we show that the intermolecular interaction between dihydrogen and Mg-porphyrin (MgP) can be visualized by imaging j=0 to 2 rotational excitation of dihydrogen. The interaction leads to a weakened H-H bond and modest electron donation from the dihydrogen to the lowest unoccupied molecular orbital of MgP, a process similarly observed for the interaction between dihydrogen and an adsorbed Au atom. PMID:26047242

  16. Precision Spectroscopy of Atomic Hydrogen

    Science.gov (United States)

    Beyer, A.; Parthey, Ch G.; Kolachevsky, N.; Alnis, J.; Khabarova, K.; Pohl, R.; Peters, E.; Yost, D. C.; Matveev, A.; Predehl, K.; Droste, S.; Wilken, T.; Holzwarth, R.; Hänsch, T. W.; Abgrall, M.; Rovera, D.; Salomon, Ch; Laurent, Ph; Udem, Th

    2013-12-01

    Precise determinations of transition frequencies of simple atomic systems are required for a number of fundamental applications such as tests of quantum electrodynamics (QED), the determination of fundamental constants and nuclear charge radii. The sharpest transition in atomic hydrogen occurs between the metastable 2S state and the 1S ground state. Its transition frequency has now been measured with almost 15 digits accuracy using an optical frequency comb and a cesium atomic clock as a reference [1]. A recent measurement of the 2S - 2P3/2 transition frequency in muonic hydrogen is in significant contradiction to the hydrogen data if QED calculations are assumed to be correct [2, 3]. We hope to contribute to this so-called "proton size puzzle" by providing additional experimental input from hydrogen spectroscopy.

  17. Atomic hydrogen in planetary nebulae

    International Nuclear Information System (INIS)

    The authors searched for neutral atomic hydrogen associated with 22 planetary nebulae and three evolved stars in the 21 cm line at the Arecibo Observatory. Objects whose radial velocities permitted discrimination from Galactic H I were chosen for observation. Hydrogen was detected in absorption from IC 4997. From the measurements new low limits are derived to the mass of atomic hydrogen associated with the undetected nebulae. Radio continuum observations were also made of several of the nebulae at 12.6 cm. The authors reexamine previous measurements of H I in planetary nebulae, and present the data on a consistent footing. The question of planetary nebula distances is considered at length. Finally, implications of the H I measurements for nebular evolution are discussed and it is suggested that atomic hydrogen seen in absorption was expelled from the progenitor star during the final 1000 yr prior to the onset of ionization. 68 references

  18. A polarized atomic hydrogen beam

    OpenAIRE

    Chan, N; Crowe, D.M.; Lubell, M. S.; Tang, F.C.; Vasilakis, A.; Mulligan, F. J.; Slevin, J.

    1988-01-01

    We describe the design and operating characteristics of a simple polarized atomic hydrogen beam particularly suitable for applications to crossed beams experiments. In addition to experimental measurements, we present the results of detailed computer models, using Monte-Carlo ray tracing techniques, optical analogs, and phase-space methods, that not only provide us with a confirmation of our measurement, but also allow us to characterize the density, polarization, and atomic fraction of the b...

  19. Two-dimensional hydrogen atom

    International Nuclear Information System (INIS)

    In the region of continuous spectrum the expansions of the parabolic basis of a two-dimensional hydrogen atom on the polar basis and the inverse expansion have been found. The connection between these expansions and the corresponding expansions in the discrete spectrum is also analysed. The group-theoretical meaning of the two-dimensional Coulomb scattering phase is established

  20. Hydrogen atom donors: recent developments.

    Science.gov (United States)

    Gansäuer, Andreas; Shi, Lei; Otte, Matthias; Huth, Inga; Rosales, Antonio; Sancho-Sanz, Iris; Padial, Natalia M; Oltra, J Enrique

    2012-01-01

    This review highlights recent developments in the field of hydrogen atom transfer (HAT) reagents that circumvent the disadvantages of classical group 14 reagents, such as Bu₃SnH. Special emphasis is laid on the lowering of bond dissociation energies (BDEs) of molecules that could, as yet, not be used as HAT reagents and on the use of organometallic HAT reagents. PMID:21452081

  1. Adsorbate Electric Fields on a Cryogenic Atom Chip

    CERN Document Server

    Chan, K S; Hufnagel, C; Dumke, R

    2013-01-01

    We investigate the behaviour of electric fields originating from adsorbates deposited on a cryogenic atom chip as it is cooled from room temperature to cryogenic temperature. Using Rydberg electromagnetically induced transparency we measure the field strength versus distance from a 1 mm square of YBCO patterned onto a YSZ chip substrate. We find a localized and stable dipole field at room temperature and attribute it to a saturated layer of chemically adsorbed rubidium atoms on the YBCO. As the chip is cooled towards 83 K we observe a change in sign of the electric field as well as a transition from a localized to a delocalized dipole density. We relate these changes to the onset of physisorption on the chip surface when the van der Waals attraction overcomes the thermal desorption mechanisms. Our findings suggest that, through careful selection of substrate materials, it may be possible to reduce the electric fields caused by atomic adsorption on chips, opening up experiments to controlled Rydberg-surface co...

  2. A polarized atomic hydrogen beam

    International Nuclear Information System (INIS)

    We describe the design and operating characteristics of a simple polarized atomic hydrogen beam particularly suitable for applications to crossed beams experiments. In addition to experimental measurements, we present the results of detailed computer models, using Monte-Carlo ray tracing techniques, optical analogs, and phase-space methods, that not only provide us with a confirmation of our measurement, but also allow us to characterize the density, polarization, and atomic fraction of the beam at all points along its path. As a subsidiary result, we also present measurements of the relative and absolute efficiencies of the V/G Supavac mass analyzer for masses 1 and 2. (orig.)

  3. ADSORPTION OF CAFFEINE BY HYDROGEN DONATING ADSORBENTS BASED ON HYDROGEN BONDING

    Institute of Scientific and Technical Information of China (English)

    XUMancai; SHIZuoqing; 等

    2000-01-01

    The adsorption isotherms of caffeine from aqueous solution onto three hydrogen donating adsorbents-hydroxypolystyrene,polystryene-azo-pyrogallol,and D72 resin-were measured.The adsorption enthalpies calculated from the isotherms according to the Clausisu-Clapeyron equation were -24-36kJ/mol,-32-37kJ/mol,and -19-24kJ/mol respectively.These values implied that the adsorption processes were based on hydrogen bonding.Furthermore.the mechanism of the adsorption of caffeine onto D72 resin was studied by IR spectra and the small molecular model experiments,and the results showed that the adsorption of caffeine onto hydrogen donating adsorbents was based on hydrogen bonding.

  4. Ab initio investigation of the adsorption of atomic and molecular hydrogen on AlN nanotubes

    International Nuclear Information System (INIS)

    Highlights: • The adsorption characteristics of hydrogen inside the zigzag and armchair AlN nanotubes are explored. • The AlN nanotubes can store hydrogen up to 8.89 wt% with the average binding energies of 0.2–0.4 eV/H-2. - Abstract: The adsorption of atomic and molecular hydrogen on zigzag and armchair AlN nanotubes is investigated within the ab initio density functional theory. The adsorption configurations are magnetic when the H atom is adsorbed on the Al atom and the center of a hexagon. The total magnetic moment is 1.00 μB which comes from the H atom and the nearest neighbor N atoms. The barrier height of various adsorption configurations is very low, indicating that the adsorbed H atom can easily transform into other forms. The adsorption energies of hydrogen atoms to the zigzag and armchair AlN nanotubes are calculated at 25%, 50%, 75%, 100%, 133%, and 200% coverages, the most favorable adsorption configurations are 100% hydrogen coverages. The adsorption configuration of hydrogen molecule adsorbed on the Al atom is the most energetically favorable. Each Al atom is capable of binding one hydrogen molecule, corresponding to the hydrogen gravimetric density to 8.89 wt%. Our theoretical study demonstrates that AlN nanotube can be a potential candidate for the hydrogen storage materials

  5. Interaction of gas phase atomic hydrogen with Pt(111): Direct evidence for the formation of bulk hydrogen species

    Institute of Scientific and Technical Information of China (English)

    JIANG ZhiQuan; HUANG WeiXin; BAO XinHe

    2007-01-01

    Employing hot tungsten filament to thermal dissociate molecular hydrogen, we generated gas phase atomic hydrogen under ultra-high vacuum (UHV) conditions and investigated its interaction with Pt(111) surface. Thermal desorption spectroscopy (TDS) results demonstrate that adsorption of molecular hydrogen on Pt(111) forms surface Had species whereas adsorption of atomic hydrogen forms not only surface Had species but also bulk Had species. Bulk Had species is more thermal-unstable than surface Had species on Pt(111), suggesting that bulk Had species is more energetic. This kind of weakly- adsorbed bulk Had species might be the active hydrogen species in the Pt-catalyzed hydrogenation reactions.

  6. Hydrogen-Atom Transfer Reactions.

    Science.gov (United States)

    Wang, Liang; Xiao, Jian

    2016-04-01

    The cascade [1,n]-hydrogen transfer/cyclization, recognized as the tert-amino effect one century ago, has received considerable interest in recent decades, and great achievements have been made. With the aid of this strategy, the inert C(sp(3))-H bonds can be directly functionalized into C-C, C-N, C-O bonds under catalysis of Lewis acids, Brønsted acids, as well as organocatalysts, and even merely under thermal conditions. Hydrogen can be transferred intramolecularly from hydrogen donor to acceptor in the form of hydride, or proton, followed by cyclization to furnish the cyclic products in processes featuring high atom economy. Methylene/methine adjacent to heteroatoms, e.g., nitrogen, oxygen, sulfur, can be exploited as hydride donor as well as methylene/methine without heteroatom assistance. Miscellaneous electrophilic subunits or intermediates, e.g., alkylidene malonate, carbophilic metal activated alkyne or allene, α,β-unsaturated aldehydes/ketone, saturated aldehydes/iminium, ketenimine/carbodiimide, metal carbenoid, electron-withdrawing groups activated allene/alkyne, in situ generated carbocation, can serve as hydride acceptors. This methodology has shown preeminent power to construct 5-, 6-, or 7-membered heterocyclic as well as carbon rings. In this chapter, various hydrogen donors and acceptors are adequately discussed. PMID:27573142

  7. Application of Henry's Law for Binding Energies of Adsorbed Hydrogen

    Science.gov (United States)

    Gillespie, Andrew; Dohnke, Elmar; Stalla, David; Sweany, Mark; Pfeifer, Peter

    2015-03-01

    The method of isosteres is the simplest method used to calculate the differential enthalpy of adsorption. However, it is incredibly sensitive to the choice of model and respective fitting parameters. For a set of isotherms measured on a specific sample, most models converge upon a similar value at high coverage, but are inconsistent in the low pressure regime. In this talk, we investigate the application of various models for localized and mobile adsorption at low pressures in order to obtain binding energy of hydrogen to the adsorbent surface. Henry's Law analysis of the Langmuir Model of adsorption yield binding energies in excellent agreement with those obtained from the Clausius Clapeyron relation. Work supported by DOE-EERE, Award No. DE-FG36-08GO18142.

  8. Precision spectroscopy on atomic hydrogen

    International Nuclear Information System (INIS)

    This Thesis reports on three measurements involving the 1S-2S transition in atomic hydrogen and deuterium conducted on a 5.8 K atomic beam. The transition is excited Doppler-free via two counter-propagating photons near 243 nm. The H/D isotope shift has been determined as Δ∫exp=670 994 334 606(15) Hz. Comparing with the theoretical value for the isotope shift, excluding the leading nuclear size effect, Δ∫th=670 999 566.90(66)(60) kHz we confirm, twice more accurate, the rms charge radius difference of the deuteron and the proton as left angle r2 right angle d- left angle r2 right angle p=3.82007(65) fm2 and the deuteron structure radius rstr=1.97507(78) fm. The frequency ratio of the 1S-2S transition in atomic hydrogen to the cesium ground state hyperfine transition provided by the mobile cesium fountain clock FOM is measured to be ∫1S-2S=2 466 061 413 187 035 (10) Hz which presents a fractional frequency uncertainty of 4.2 x 10-15. The second absolute frequency measurement of the 1S-2S transition in atomic hydrogen presents the first application of a 900 km fiber link between MPQ and Physikalisch- Technische Bundesanstalt (PTB) in Braunschweig which we have used to calibrate the MPQ hydrogen maser with the stationary cesium fountain clock CSF1 at PTB. With the result of ∫1S-2S=2 466 061 413 187 017 (11) Hz we can put a constraint on the electron Lorentz boost violating coefficients 0.95c(TX)-0.29c(TY)-0.08 c(TZ)=(2.2±1.8) x 10-11 within the framework of minimal standard model extensions. We limit a possible drift of the strong coupling constant through the ratio of magnetic moments at a competitive level (∂)/(∂t)ln (μCs)/(μB)=-(3.0±1.2) x 10-15 yr-1.

  9. Precision spectroscopy on atomic hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Parthey, Christian Godehard

    2011-12-15

    This Thesis reports on three measurements involving the 1S-2S transition in atomic hydrogen and deuterium conducted on a 5.8 K atomic beam. The transition is excited Doppler-free via two counter-propagating photons near 243 nm. The H/D isotope shift has been determined as {delta}{integral}{sub exp}=670 994 334 606(15) Hz. Comparing with the theoretical value for the isotope shift, excluding the leading nuclear size effect, {delta}{integral}{sub th}=670 999 566.90(66)(60) kHz we confirm, twice more accurate, the rms charge radius difference of the deuteron and the proton as left angle r{sup 2} right angle {sub d}- left angle r{sup 2} right angle {sub p}=3.82007(65) fm{sup 2} and the deuteron structure radius r{sub str}=1.97507(78) fm. The frequency ratio of the 1S-2S transition in atomic hydrogen to the cesium ground state hyperfine transition provided by the mobile cesium fountain clock FOM is measured to be {integral}{sub 1S-2S}=2 466 061 413 187 035 (10) Hz which presents a fractional frequency uncertainty of 4.2 x 10{sup -15}. The second absolute frequency measurement of the 1S-2S transition in atomic hydrogen presents the first application of a 900 km fiber link between MPQ and Physikalisch- Technische Bundesanstalt (PTB) in Braunschweig which we have used to calibrate the MPQ hydrogen maser with the stationary cesium fountain clock CSF1 at PTB. With the result of {integral}{sub 1S-2S}=2 466 061 413 187 017 (11) Hz we can put a constraint on the electron Lorentz boost violating coefficients 0.95c{sub (TX)}-0.29c{sub (TY)}-0.08 c{sub (TZ)}=(2.2{+-}1.8) x 10{sup -11} within the framework of minimal standard model extensions. We limit a possible drift of the strong coupling constant through the ratio of magnetic moments at a competitive level ({partial_derivative})/({partial_derivative}t)ln ({mu}{sub Cs})/({mu}{sub B})=-(3.0{+-}1.2) x 10{sup -15} yr{sup -1}.

  10. Hydrogen storage on high-surface-area carbon monoliths for Adsorb hydrogen Gas Vehicle

    Science.gov (United States)

    Soo, Yuchoong; Pfeifer, Peter

    2014-03-01

    Carbon briquetting can increase hydrogen volumetric storage capacity by reducing the useless void volume resulting in a better packing density. It is a robust and efficient space-filling form for an adsorbed hydrogen gas vehicle storage tank. To optimize hydrogen storage capacity, we studied three fabrication process parameters: carbon-to-binder ratio, compaction temperature, and pyrolysis atmosphere. We found that carbon-to-binder ratio and pyrolysis atmosphere have influences on gravimetric excess adsorption. Compaction temperature has large influences on gravimetric and volumetric storage capacity. We have been able to optimize these parameters for high hydrogen storage. All monolith uptakes (up to 260 bar) were measured by a custom-built, volumetric, reservoir-type instrument.

  11. Halo Tracing with Atomic Hydrogen

    CERN Document Server

    Merrifield, M R

    2001-01-01

    This paper reviews the constraints that can be placed on the shapes of disk galaxies' dark halos using the distribution and kinematics of atomic hydrogen. These data indicate that dark halos are close to axisymmetric, with their axes of symmetry co-aligned with their disk axes. They also appear to be oblate, with shortest-to-longest axis ratios displaying quite a broad range of values from ~0.2 to ~0.8. These results are consistent with the predicted shapes of halos in cold dark matter scenarios, but rule out some of the more exotic dark matter candidates. However, the total number of measurements is still depressingly small, and more data are required if halo shape is to become a powerful diagnostic for theories of galaxy formation and evolution.

  12. Studies in Composing Hydrogen Atom Wavefunctions

    DEFF Research Database (Denmark)

    Putnam, Lance Jonathan; Kuchera-Morin, JoAnn; Peliti, Luca

    2015-01-01

    We present our studies in composing elementary wavefunctions of a hydrogen-like atom and identify several relationships between physical phenomena and musical composition that helped guide the process. The hydrogen-like atom accurately describes some of the fundamental quantum mechanical phenomen...

  13. Correlation effects in photoemission from adsorbates: Hydrogen on narrow-band metals

    Science.gov (United States)

    Rubio, J.; Refolio, M. C.; López Sancho, M. P.; López Sancho, J. M.

    1988-08-01

    This paper deals with photoemission from a one-level atom adsorbed on a metal surface within the context of Anderson's Hamiltonian. The occupied part of the adsorbate density of states (DOS) is calculated by means of a many-electron approach that incorporates the following ingredients: (1) A neat separation between final-state interactions and initial (ground-state) effects. (2) The method (a Lehmann-type representation) leans heavily on the resolvent operator, R(z)=(z-H)-1, which is obtained by expressing Dyson's equation in terms of the (N-1)-electron states (configurations) that diagonalize the hopping-free part of Anderson's Hamiltonian, thereby including the atomic correlation (U) in a nonperturbative way while expanding in powers of the hopping parameter (V). (3) By using blocking methods, the matrix elements of R are grouped into equivalent 4×4 matrix blocks, with residual interactions, which are then put in correspondence with the sites of a rectangular lattice, thereby making the problem isomorphic to that of finding a noninteracting one-electron Green's function in the Wannier representation. (4) Renormalized perturbation theory, along with a series of convolution theorems due to Hugenholtz and Van Hove, allows one to develop a self-consistency equation that automatically takes into account an infinite number of configurations. The resulting DOS is compared with photoemission spectra from hydrogen adsorbed on tungsten (half-filled metal band) and nickel (almost full). Correlation effects turn out to produce peaks at the appropriate energies, so that an unusually good agreement is found despite the featureless, semielliptical DOS adopted for the metal. Only gross features of this quantity, such as width, center, and occupation of the band, seem to matter in a photoemission calculation.

  14. A Comprehensive Study of Hydrogen Adsorbing to Amorphous Water-Ice: Defining Adsorption in Classical Molecular Dynamics

    CERN Document Server

    Dupuy, John L; Stancil, P C

    2016-01-01

    Gas-grain and gas-phase reactions dominate the formation of molecules in the interstellar medium (ISM). Gas-grain reactions require a substrate (e.g. a dust or ice grain) on which the reaction is able to occur. The formation of molecular hydrogen (H$_2$) in the ISM is the prototypical example of a gas-grain reaction. In these reactions, an atom of hydrogen will strike a surface, stick to it, and diffuse across it. When it encounters another adsorbed hydrogen atom, the two can react to form molecular hydrogen and then be ejected from the surface by the energy released in the reaction. We perform in-depth classical molecular dynamics (MD) simulations of hydrogen atoms interacting with an amorphous water-ice surface. This study focuses on the first step in the formation process; the sticking of the hydrogen atom to the substrate. We find that careful attention must be paid in dealing with the ambiguities in defining a sticking event. The technical definition of a sticking event will affect the computed sticking ...

  15. Electronic and magnetic properties of nonmetal atoms adsorbed ReS2 monolayers

    International Nuclear Information System (INIS)

    The stable configurations and electronic and magnetic properties of nonmetal atoms (H, N, P, O, S, F, and Cl) adsorbed ReS2 monolayers have been investigated by first-principles calculations. It is found that H, O, S, F, and Cl prefer to occupy the peak sites of S atoms, while both N and P atoms favor the valley sites of S atoms. The ReS2 sheet exhibits a good adsorption capability to nonmetal atoms. The reconstruction of the surface is pronounced in N- and P-adsorbed ReS2 monolayers. In H-adsorbed case, the Fermi level is pulled into the conduction band, which results in the semiconductor-metal transition. The same magnetic moment of 1μB is found in the N-, P-, F-, and Cl-adsorbed ReS2 monolayers, while the mechanisms of forming magnetic moment for N (P)- and F (Cl)-adsorbed cases are different. In addition, the spatial extensions of spin density in P-, F-, and Cl-adsorbed cases are larger than that in N-adsorbed case, which is more suitable to achieve long-range magnetic coupling interaction at low defect concentrations. Our results provide insight for achieving metal-free magnetism and a tunable band gap for various electronic and spintronic devices based on ReS2

  16. Muonium/muonic hydrogen formation in atomic hydrogen

    Indian Academy of Sciences (India)

    V S Kulhar

    2004-09-01

    The muonium/muonic hydrogen atom formation in ± –H collisions is investigated, using a two-state approximation in a time dependent formalism. It is found that muonium cross-section results are similar to the cross-section results obtained for positronium formation in + –H collision. Muonic hydrogen atom formation cross-sections in - –H collision are found to be significant in a narrow range of energy (5 eV–25 eV).

  17. A theoretical molecular orbital approach to the adsorption and absorption of atomic hydrogen on Ni(111)

    Energy Technology Data Exchange (ETDEWEB)

    Ferullo, R.M. (Planta Piloto de Ingenieria Quimica (UNS-CONICET), Bahia Blanca (Argentina)); Castellani, N.J. (Planta Piloto de Ingenieria Quimica (UNS-CONICET), Bahia Blanca (Argentina))

    1993-02-19

    A semiempirical molecular orbital approach to the H-Ni interaction for a hydrogen atom adsorbed on the (111) surface or immersed in the bulk of Ni is given. The results show that the chemisorptive surface sites are more stable than the subsurface interstitials and that the bulk octahedral sites are more stable than the tetrahedral sites, in agreement with earlier models. The repulsive influence on hydrogen atom adsorption due to other hydrogen atoms residing in the nearer subsurface interstitials is also considered and discussed in terms of electronic arguments. (orig.)

  18. Atomic hydrogen and fundamental physical constants

    International Nuclear Information System (INIS)

    Techniques are described which allow the study, in undergraduate laboratories, of the spectrum of atomic hydrogen. The Rydberg constant, the electron-proton mass ratio, and the fine-structure constant are evaluated from the measurements. The key to the series of experiments is a discharge tube in which atomic lines dominate over the molecular lines. (author)

  19. Interaction between adsorbed hydrogen and potassium on a carbon nanocone containing material as studied by photoemission

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Xiaofeng [Nesna University College, 8700 Nesna (Norway); Raaen, Steinar, E-mail: sraaen@ntnu.no [Physics Department, Norwegian University of Science and Technology, 7491 Trondheim (Norway)

    2015-09-14

    Hydrogen adsorption on a potassium doped carbon nanocone containing material was studied by photoelectron spectroscopy and work function measurement. The valence band spectra indicate that there is charge transfer from potassium to carbon. Upon deposition on carbon potassium is in its ionic state for lower doping and shows both ionic and metallic behavior at higher doping. Adsorption of hydrogen facilitates diffusion of potassium on the carbon material as seen by changes in the K{sub 2p} core level spectrum. Variations in the measured sample work function indicate that hydrogen initially adsorb on the K dopants and subsequently adsorb on the carbon cone containing material.

  20. Interaction between adsorbed hydrogen and potassium on a carbon nanocone containing material as studied by photoemission

    International Nuclear Information System (INIS)

    Hydrogen adsorption on a potassium doped carbon nanocone containing material was studied by photoelectron spectroscopy and work function measurement. The valence band spectra indicate that there is charge transfer from potassium to carbon. Upon deposition on carbon potassium is in its ionic state for lower doping and shows both ionic and metallic behavior at higher doping. Adsorption of hydrogen facilitates diffusion of potassium on the carbon material as seen by changes in the K2p core level spectrum. Variations in the measured sample work function indicate that hydrogen initially adsorb on the K dopants and subsequently adsorb on the carbon cone containing material

  1. Adsorbed hydrogen detection on a surface by slow electron energy loss, physisorption, chemisorption

    International Nuclear Information System (INIS)

    The use of Electron Energy Loss Spectroscopy (EELS) for the detection of hydrogen adsorbed on a surface is discussed. The principle of EELS is reminded and the experimental set up described. An overwiew of experimental results obtained on various substrates is given. It is shown that this method is able to determine the chemical form of hydrogen (physisorbed, chemisorbed, etc...). Furthermore the role of the surface dipole moment on hydrogen physisorption is outlined

  2. Cooperative effects in a physically adsorbed monolayer of two-level atoms

    International Nuclear Information System (INIS)

    We discuss the possibility of optical instability in a monolayer of two-level atoms physically adsorbed on a flat metallic surface. Taking into account the feedback mechanism and the local field correction we find the necessary and the sufficient conditions for the onset of bistability and we also obtain the resonance fluorescence spectrum and the rate of absorption from a probe field by an atom of the monolayer. Finally, we give a possible explanation in terms of cooperative interaction for the large decay rate found experimentally monolayers of low excited physically adsorbed atoms. (author). 19 refs

  3. On the energy of electric field in hydrogen atom

    OpenAIRE

    Kornyushin, Yuri

    2009-01-01

    It is shown that hydrogen atom is a unique object in physics having negative energy of electric field, which is present in the atom. This refers also to some hydrogen-type atoms: hydrogen anti-atom, atom composed of proton and antiproton, and positronium.

  4. Cryopumping hydrogen isotope mixtures in MFTF-B with and without argon adsorbent

    International Nuclear Information System (INIS)

    Mixtures of hydrogen isotopes, primarily deuterium (D2), protium-deuterium (HD), and protium (H2) must be pumped by the vacuum system in the Mirror Fusion Test Facility at Lawrence Livermore National Laboratory. In this study, we used argon as an adsorbent for cryopumping these isotopes at 4.2 K and found that deuterium will displace already adsorbed protium. Thus, when we pump mixtures of the two, sufficient argon must be supplied to adsorb both species. We also found that without argon, deuterium will cryptrap protium in accord with Raoult's law

  5. Adsorption of cyclic hydrocarbons on Pt and the interaction of the adsorbed species with hydrogen

    International Nuclear Information System (INIS)

    The adsorption of six-membered hydrocarbon cycles and cyclopentane and the interaction of hydrogen with the adsorbed layer on polycrystalline Pt-foil have been studied. The work function change (Δφ) was followed by a Kelvin probe and the C/Pt peak ratio was determined by Auger electron spectroscopy. Combining these two techniques made it possible to distinguish between chemisorption via σ-bonds and π-complex formation. Benzene and toluene adsorbed first as π-complex while cyclohexane showed initially a partial aromatization and a π-complex-like bonding to the surface. Excess hydrocarbon or addition of hydrogen transformed the π-complex into σ-bonded species. Cyclopentane adsorbed via σ-bonds and showed no significant hydrogen effect

  6. Deexcitation of metastable He-atoms interacting with clean and adsorbate covered metal surfaces

    International Nuclear Information System (INIS)

    Metastable, electronically excited He-atoms impinging at clean or adsorbate covered metal surfaces are deexcited with a high probability causing electron emission. The deexcitation either proceeds via a combined resonance-ionization + Auger neutralization or a Auger-deexcitation (Penning-ionization) mechanism. It is shown that the latter mechanism dominates at geometrically shielded (adsorbate covered) or electronically shielded (low work function) surfaces. (orig.)

  7. Software for Hydrogenic Atoms and Orbitals Visualization

    Directory of Open Access Journals (Sweden)

    Kowit KITTIWUTTHISAKDI

    2005-06-01

    Full Text Available A program was developed in java for hydrogenic atoms and orbitals visualization. The first 18 atoms in the periodic table were approximated with a hydrogenic wave-function. This simple hydrogenic wave-function allowed quick calculation for real-time interactive visualization. Electron cloud based models were employed and displayed by a ray-tracing technique. One or more orbitals that defined an atom could be selected and displayed. A user could zoom in, zoom out, and rotate the displayed cloud in real time. The approximation method for probability integrals was summation. The intensity of color at each point on the screen directly related to the integrated probability in finding the electron across the viewer%s eye path.

  8. Positron impact ionization of atomic hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Jones, G.O.; Charlton, M.; Slevin, J.; Laricchia, G.; Kover, A.; Poulsen, M.R.; Chormaic, S.N. (University Coll., London (United Kingdom). Dept. of Physics and Astronomy)

    1993-08-14

    Ionization cross sections for positrons impacting on atomic hydrogen have been measured for kinetic energies in the range 15-700 eV. This has been done in a crossed-beam geometry where a magnetically guided positron beam intersects a hydrogen gas jet emanating from a radio frequency discharge tube. Electron impact ionization cross sections were also measured with the same apparatus thus facilitating comparison with, and normalization to, published results. (author).

  9. Positron impact ionization of atomic hydrogen

    International Nuclear Information System (INIS)

    Ionization cross sections for positrons impacting on atomic hydrogen have been measured for kinetic energies in the range 15-700 eV. This has been done in a crossed-beam geometry where a magnetically guided positron beam intersects a hydrogen gas jet emanating from a radio frequency discharge tube. Electron impact ionization cross sections were also measured with the same apparatus thus facilitating comparison with, and normalization to, published results. (author)

  10. Thermodynamics of Bose-Condensed Atomic Hydrogen

    OpenAIRE

    B. Pozzi; Salasnich, L.; A. Parola; Reatto, L.

    2000-01-01

    We study the thermodynamics of the Bose-condensed atomic hydrogen confined in the Ioffe-Pritchard potential. Such a trapping potential, that models the magnetic trap used in recent experiments with hydrogen, is anharmonic and strongly anisotropic. We calculate the ground-state properties, the condensed and non-condensed fraction and the Bose-Einstein transition temperature. The thermodynamics of the system is strongly affected by the anharmonicity of this external trap. Finally, we consider t...

  11. Bose-Einstein Condensation of Atomic Hydrogen

    OpenAIRE

    Fried, Dale G.

    1999-01-01

    This thesis describes the observation and study of Bose-Einstein condensation of a trapped, dilute gas of atomic hydrogen. The condensate and normal gas are studied by two-photon spectroscopy of the 1S-2S transition. We condense over 10^9 atoms per second for several seconds, and the peak condensate density is around 5x10^15 cm^-3. Topics covered in the thesis include a theoretical analysis of Bose-condensed hydrogen, a description of the cryogenic trapping cell and the evaporative cooling te...

  12. Interaction of gas phase atomic hydrogen with Pt(111):Direct evidence for the formation of bulk hydrogen species

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Employing hot tungsten filament to thermal dissociate molecular hydrogen,we generated gas phase atomic hydrogen under ultra-high vacuum(UHV)conditions and investigated its interaction with Pt(111) surface.Thermal desorption spectroscopy(TDS)results demonstrate that adsorption of molecular hy- drogen on Pt(111)forms surface Had species whereas adsorption of atomic hydrogen forms not only surface Had species but also bulk Had species.Bulk Had species is more thermal-unstable than surface Had species on Pt(111),suggesting that bulk Had species is more energetic.This kind of weakly- adsorbed bulk Had species might be the active hydrogen species in the Pt-catalyzed hydrogenation reactions.

  13. Influence of adsorbed hydrogen molecules on the hydrogen permeation and recycling

    International Nuclear Information System (INIS)

    Hydrogen permeation through a thin iron membrane has been measured using a molecular hydrogen gas and/or a weakly ionized rf-discharge as particle sources. Transient and steady state values of the permeation flux φp were obtained in the regime where the surface penetration of H and the recombinative release of H2 are rate-determining. φp is then proportional to the flux density ψ of the particles which impinge on the membrane upstream. The proportionality factors depend on the nature (atomic or molecular) of the incident particles, on temperature (in particular for a molecular driving gas) and on the ratio of the surface recombinative release rate constants (2σkr)u and (2σkr)d up- and downstream, respectively. (orig.)

  14. A 400 MHz Atomic Hydrogen Source

    International Nuclear Information System (INIS)

    The Hydrogen maser is a frequency standard with the highest frequency stability. The atomic Hydrogen beam for the maser is realized with a RF discharge (400 MHz) produced between the plates of the condenser of a capacitively loaded coaxial cavity. The molecular Hydrogen is stored in a FeTi hydrure bottle at a pressure of 0.2 MPa. After the passage of a Palladium leak the pressure is reduced in the range of 0.1 Torr, ie the pressure in the discharge tube, where the molecular Hydrogen is dissociated, resulting the atomic Hydrogen beam. The electronic part controls the pressure in the discharge in order to control the atomic beam intensity.We studied the dependence of the maser level and the discharge luminosity against the power in the discharge. We found that for a given pressure, the maser oscillation level is constant after a certain power level is exceeded. We concluded that a RF discharge is very convenient to use because: -The cavity ensures a good shielding which limit the parasitic field in the maser room at a very low value. -The cavity allows us to know the discharge parameters -The cavity ensure a good cooling of the discharge tube -The dissociation rate increases with frequency and the breakdown is very easy to obtain

  15. Electrochemical titration of hydrogen adsorbed on supported platinum catalysts

    Czech Academy of Sciences Publication Activity Database

    Paseka, Ivo

    2007-01-01

    Roč. 329, - (2007), s. 161-163. ISSN 0926-860X R&D Projects: GA ČR GA104/03/0409 Institutional research plan: CEZ:AV0Z40320502 Keywords : platinum * hydrogen adsorption * specific surface area Subject RIV: CA - Inorganic Chemistry Impact factor: 3.166, year: 2007

  16. Radio frequency atomic hydrogen beam source

    International Nuclear Information System (INIS)

    A simple, convenient rf discharge source for the production of an intense beam of hydrogen atoms is described. The design and operation is such that the discharge tube can be operated over a period of several thousand hours, producing an intense beam with dissociation approx.95%

  17. From lattice gauge theories to hydrogen atoms

    Directory of Open Access Journals (Sweden)

    Manu Mathur

    2015-10-01

    Full Text Available We construct canonical transformations to obtain a complete and most economical realization of the physical Hilbert space Hp of pure SU(22+1 lattice gauge theory in terms of Wigner coupled Hilbert spaces of hydrogen atoms. One hydrogen atom is assigned to every plaquette of the lattice. A complete orthonormal description of the Wilson loop basis in Hp is obtained by all possible angular momentum Wigner couplings of hydrogen atom energy eigenstates |n l m〉 describing electric fluxes on the loops. The SU(2 gauge invariance implies that the total angular momenta of all hydrogen atoms vanish. The canonical transformations also enable us to rewrite the Kogut–Susskind Hamiltonian in terms of fundamental Wilson loop operators and their conjugate electric fields. The resulting loop Hamiltonian has a global SU(2 invariance and a simple weak coupling (g2→0 continuum limit. The canonical transformations leading to the loop Hamiltonian are valid for any SU(N. The ideas and techniques can also be extended to higher dimension.

  18. Hydrogen Atom Spectrum in Noncommutative Phase Space

    Institute of Scientific and Technical Information of China (English)

    LI Kang; CHAMOUN Nidal

    2006-01-01

    @@ We study the energy levels of the hydrogen atom in the noncommutative phase space with simultaneous spacespace and momentum-momentum noncommutative relations. We find new terms compared to the case that only noncommutative space-space relations are assumed. We also present some comments on a previous paper [Alavi S A hep-th/0501215].

  19. Molecular beam studies of oxide reduction by atomic hydrogen

    International Nuclear Information System (INIS)

    The graphite and oxide internals of a CTR are susceptible to chemical corrosion as well as to physical degradation by high-energy particles. Reactions of thermal atomic hydrogen with oxides are being studied. The hydrogen used is at thermal energy (0.22 eV). Typical data are reported for the H/UO2 system. The reaction probability is plotted as a function of solid temperature at fixed beam intensity and moculation frequency. The reaction probability increases from low temperature to a high-temperature plateau at about 13000C. Here the reaction rate is limited solely by the sticking probability of H on the surface; about one in seven of the incident atoms is chemisorbed by the surface and ultimately returns to the gas phase as water vapor. A reaction model comprising sticking, recombination to H2, solution and diffusion of H in the bulk of the UO2, surface reaction of adsorbed H with lattice oxygen atoms to produce the hydroxyl radical, and production of water is constructed. The rate constants for the elementary steps in the mechanism are tabulated. 2 figures, 2 tables

  20. Modification of the electronic properties of Au/molecule/Pd junctions by adsorbed hydrogen: a DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Kucera, Jan; Gross, Axel [Institut fuer Theoretische Chemie, Universitaet Ulm, D-89069 Ulm (Germany)

    2011-07-01

    Metal-molecule-metal contacts assembled from a Pd monolayer deposited on a Au-supported self-assembled monolayer (SAM) of 4-mercaptopyridine or 4-aminothiophenol were recently achieved by means of an electrochemical approach. Subsequent photoelectron spectroscopy showed a strongly reduced Pd density of states (DOS) at the Fermi energy. This phenomenon is still not fully comprehended, however, its understanding is crucial for the use of the sandwich design as a platform for future nanoelectronics. Periodic density functional theory (DFT) calculation revealed that the dehydrogenation of the amino group and the subsequent strong bonding of the remaining nitrogen atom to the Pd layer could explain the observed modification of the DOS. We have now extended this study in order to clarify the role of hydrogen atoms for the electronic properties of the Pd layers. In equilibrium, these layers should always show a considerable hydrogen coverage in an aqueous environment. Our calculations demonstrate that indeed the adsorbed hydrogen atoms significantly modify the electronic structure of the Pd layers.

  1. A Theoretical Simulation of Deformed Carbon Nanotubes with Adsorbed Metal Atoms: Enhanced Reactivity by Deformation

    OpenAIRE

    Hosoya, Naoki; Kusakabe, Koichi; Maheswari, S. Uma

    2010-01-01

    First-principles simulations were performed to investigate reaction of carbon nanotubes with adsorbed metal atoms. Mechanical modification of their structures enhances chemical reactivity of carbon nanotubes. Adsorption of a tungsten, tantalum, or niobium atom on a (5, 0) nanotube with a Stone-Wales defect was shown to have characteristically strong chemisorption. Bond-breaking in the carbon-carbon network and formation of a local metal-carbon complex were observed during the simulation. Adso...

  2. Interaction of a slow monopole with a hydrogen atom

    OpenAIRE

    Shnir, Ya. M.

    1996-01-01

    The electric dipole moment of the hydrogen-like atom induced by a monopole moving outside the electron shell is calculated. The correction to the energy of the ground state of the hydrogen atom due to this interaction is calculated.

  3. Study on hydrogen atom adsorption and diffusion properties on Mg (0001) surface

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Hydrogen atom adsorption and diffusion properties on clean and vacancy defective Mg (0001) surface have been investigated systematically by using a first-principles calculations method based on the density functional theory. The calculation results of adsorption energy and diffusion energy barrier show that hydrogen atom is apt to be adsorbed at fcc and hcp sites on clean Mg (0001) surface, and fcc adsorption site is found to be more preferred. The highest diffusion energy barrier is estimated as 0.6784 eV for the diffusion of hydrogen from clean Mg (0001) surface into its bulk. Surface effects, which affect hydrogen diffusion obviously, results in a slow diffusion velocity of hydrogen from surface to subsurface, while a fast one from subsurface to bulk, indicating the range of surface effects is only restricted within two topmost layers of Mg (0001) surface. Comparatively, Mg atom vacancy on Mg (0001) surface not only enhances the chemisorption interaction between H and Mg surface, but also benefits H atom diffusion in Mg bulk with relatively more diffusion paths compared with that of clean surface. Besides, hydrogen atom is found to occupy mostly the tetrahedral interstice when it diffuses into the Mg bulk. Further analysis of the density of states (DOS) shows that the system for hydrogen atom to be adsorbed at fcc site has a lower DOS value (N (EF)) at Fermi level and more bonding elec- trons at the energy range blow the Fermi level of H/Mg (0001) system as compared with that at hcp site. On the other hand, the enhanced chemisorption interaction between hydrogen and defective surface should be attributed to the fact that the electronic structures of Mg (0001) surface are modified by an Mg vacancy, and the bonding electrons of the topmost layer Mg atoms are transferred from low energy range to Fermi level, which is in favor of improving the surface activity of Mg (0001) surface.

  4. Study on hydrogen atom adsorption and diffusion properties on Mg (0001) surface

    Institute of Scientific and Technical Information of China (English)

    ZHANG dian; ZHOU DianWu; LIU dinShui

    2009-01-01

    Hydrogen atom adsorption and diffusion properties on clean and vacancy defective Mg (0001) surface have been investigated systematically by using a first-principles calculations method based on the density functional theory. The calculation results of adsorption energy and diffusion energy barrier show that hydrogen atom is apt to be adsorbed at fcc and hcp sites on clean Mg (0001) surface, and fcc adsorption site is found to be more preferred. The highest diffusion energy barrier is estimated as 0.6784 eV for the diffusion of hydrogen from clean Mg (0001) surface into its bulk. Surface effects,which affect hydrogen diffusion obviously, results in a slow diffusion velocity of hydrogen from surface to subsurface, while a fast one from subsurface to bulk, indicating the range of surface effects is only restricted within two topmost layers of Mg (0001) surface. Comparatively, Mg atom vacancy on Mg(0001) surface not only enhances the chemisorption interaction between H and Mg surface, but also benefits H atom diffusion in Mg bulk with relatively more diffusion paths compared with that of clean surface. Besides, hydrogen atom is found to occupy mostly the tetrahedral interstice when it diffuses into the Mg bulk. Further analysis of the density of states (DOS) shows that the system for hydrogen atom to be adsorbed at fcc site has a lower DOS value (N (EF)) at Fermi level and more bonding electrons at the energy range blow the Fermi level of H/Mg (0001) system as compared with that at hcp site.On the other hand, the enhanced chemisorption interaction between hydrogen and defective surface should be attributed to the fact that the electronic structures of Mg (0001) surface are modified by an Mg vacancy, and the bonding electrons of the topmost layer Mg atoms are transferred from low energy range to Fermi level, which is in favor of improving the surface activity of Mg (0001) surface.

  5. Atomic hydrogen in a magnetic trap

    International Nuclear Information System (INIS)

    This thesis describes the construction and application of a static magnetic trap for atomic hydrogen. It is demonstrated that densities of up to 3*1014 cm-3 at temperatures of 80 to 200 mK can be achieved with a technically simple method of filling the trap. Double polarization is shown to occur spontaneously in the trapped gas, and the dipolar relaxation rate and its field dependance are measured confirming theoretical predictions. These results show that atomic hydrogen is a promising material for the achievement of Bose-Einstein condensation, provided that apart from the present method of cooling the gas, which is shown to impose a lower limit on the temperature, another cooling mechanism is supplied to reach lower temperatures. The density reached was two orders of magnitude higher than that of trapping experiments done at MIT where the technique of evaporate cooling was used to reach a temperature lower than 3 mK. (author). 138 refs.; 27 figs

  6. Angular Distribution of Electrons in Photoionization of Atoms Adsorbed on a Graphene Sheet

    CERN Document Server

    Baltenkov, A S

    2013-01-01

    Within the framework of a model representing the potential of a graphene sheet U(z) as an electro-neutral layer formed by smeared carbon atoms, the effect of this potential on spectral characteristics of atoms adsorbed on a graphene sheet has been studied. Since the distance between the adsorbed atom nucleus and sheet surface significantly exceeds the radii of inner atomic shells the potential U(z) makes influence on the continuum wave functions only. Their behavior in the upper semi-space (z>0) and in the lower one (z<0) where the adsorbed atom is located is defined by a jump of the logarithmic derivative of the wave function for z=0. The photoelectron angular distributions have been calculated for different mutual positions of the polarization vector e and the axis Z normal to the sheet surface. It has been shown that the existence of the electron waves reflected from the potential U(z) leads to evident asymmetry of the angular distribution relative to the plane z=0. The experimental observation of this ...

  7. Sympathetic cooling of fluorine atoms with ultracold atomic hydrogen

    CERN Document Server

    González-Martínez, Maykel L

    2013-01-01

    We consider the prospect of using ultracold hydrogen atoms for sympathetic cooling of fluorine atoms to microkelvin temperatures. We carry out quantum-mechanical calculations on collisions between cold F and H atoms in magnetically trappable states and show that the ratio of elastic to inelastic cross sections remains high across a wide range of temperatures and magnetic fields. For F atoms initially in the spin-stretched state ($^2$P$_{3/2}$, $f=m_f=+2$), sympathetic cooling appears likely to succeed from starting temperatures around 1 K or even higher. This occurs because inelastic collisions are suppressed by p-wave and d-wave barriers that are 600 mK and 3.2 K high, respectively. In combination with recent results on H + NH and H + OH collisions [M. L. Gonz\\'alez-Mart\\'{\\i}nez and J. M. Hutson, arXiv:1305.6282 (2013)], this establishes ultracold H atoms as a very promising and versatile coolant for atoms and molecules that cannot be laser-cooled.

  8. Semiclassical treatment of laser excitation of the hydrogen atom

    DEFF Research Database (Denmark)

    Billing, Gert D.; Henriksen, Niels Engholm; Leforestier, C.

    1992-01-01

    We present an alternative method for studying excitation of atoms in intense laser fields. In the present paper we focus upon the optical harmonic generation by hydrogen atoms.......We present an alternative method for studying excitation of atoms in intense laser fields. In the present paper we focus upon the optical harmonic generation by hydrogen atoms....

  9. Classical theory of the hydrogen atom

    CERN Document Server

    Rashkovskiy, Sergey

    2016-01-01

    It is shown that all of the basic properties of the hydrogen atom can be consistently described in terms of classical electrodynamics instead of taking the electron to be a particle; we consider an electrically charged classical wave field, an "electron wave", which is held in a limited region of space by the electrostatic field of the proton. It is shown that quantum mechanics must be considered to be not a theory of particles but a classical field theory in the spirit of classical electrodynamics. In this case, we are not faced with difficulties in interpreting the results of the theory. In the framework of classical electrodynamics, all of the well-known regularities of the spontaneous emission of the hydrogen atom are obtained, which is usually derived in the framework of quantum electrodynamics. It is shown that there are no discrete states and discrete energy levels of the atom: the energy of the atom and its states change continuously. An explanation of the conventional corpuscular-statistical interpre...

  10. Removal of hydrogen sulfide from biogas on sludge-derived adsorbents

    Energy Technology Data Exchange (ETDEWEB)

    Weixin Yuan; Teresa J. Bandosz [City College of The City University of New York, New York, NY (United States). Department of Chemistry

    2007-12-15

    Desulfurization adsorbents were prepared from the mixtures of sewage sludge and metal sludge of various compositions and individual sludges by pyrolyses at 650, 800 and 950{sup o}C. The resulting materials were used as adsorbents of hydrogen sulfide from simulated digester gas mixture. The adsorbents before and after H{sub 2}S removal were characterized using adsorption of nitrogen, elemental analysis, pH measurements, and thermal analysis. The behavior of materials as desulfurization media does not depend strongly on the humidification pretreatment. The pyrolysis temperature and composition of the mixture play a role in the development of final properties of adsorbents. When the content of sewage sludge is high the strong synergetic effect is noticed after high temperature of pyrolysis. Such factors as development of mesoporosity and new catalytic phases formed as a result of solid-state reactions contribute to this behavior. The removal of hydrogen sulfide on the materials obtained is complex due to the competition between H{sub 2}S and CO{sub 2} for adsorption centers and deactivation of those centers by CO{sub 2}/H{sub 2}CO{sub 3}. 38 refs., 12 figs., 6 tabs.

  11. Origin of the smaller conductances of Rh, Pb, and Co atomic junctions in hydrogen environment

    International Nuclear Information System (INIS)

    We study theoretically the structural and electronic origins of the smaller conductances (one conductance quantum, G0, and smaller) of Rh, Pb, and Co metal atomic junctions (MAJs) in a hydrogen environment, as were measured in recent experiments. For the Rh MAJs, the 1G0 conductance is attributed to a stable contact bridged by a single hydrogen molecule whose antibonding state provides a single transport channel. For the Pb and Co MAJs the 1G0 conductance is, however, ascribed to a linear atomic chain adsorbing two dissociated H atoms, which largely reduces the density of states at the Fermi energy with respect to the pure ones. On the other hand, the small conductances of 0.3G0 (Rh) and 0.2G0 (Co) are due to H-decorated atomic chains connected to electrodes by a H atom

  12. DEVELOPMENT OF ADSORBENTS FOR THE CAPTURE AND STORAGE OF HYDROGEN AND CARBON DIOXIDE BY MAGNETRON SPUTTERING

    OpenAIRE

    Roberts, Christopher

    2013-01-01

    Concerns about climate change have rejuvenated global efforts in reducing carbon dioxide (CO2) emissions. Tactics include capture and sequestration of CO2 from point sources and the promotion of hydrogen (H2) as a “transport fuel”. Current H2 vehicles use high pressure H2 tanks which lack the convenience of their fossil fuel counterparts and present potential safety hazards. Development of adsorbent materials that reduce the energetic costs of H2 and CO2 capture, facilitatin...

  13. Measurement of the absolute separation for atomic force microscopy measurements in the presence of adsorbed polymer

    OpenAIRE

    McKee, C. T.; Mosse, W. K. J.; Ducker, W. A.

    2006-01-01

    We demonstrate that the absolute separation between an atomic force microscope (AFM) tip and a solid substrate can be measured in the presence of an irreversibly adsorbed polymer film. The separation is obtained from the analysis of a scattered evanescent wave that is generated at the surface of the solid. By comparing our scattering measurements to conventional AFM measurements, we also show an example where a conventional AFM measurement gives the incorrect force-distance profile. We valida...

  14. Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation.

    Science.gov (United States)

    Rittmeyer, Simon P; Meyer, Jörg; Juaristi, J Iñaki; Reuter, Karsten

    2015-07-24

    We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA). An atoms-in-molecules (AIM) type charge partitioning scheme accounts for intramolecular contributions and overcomes the systematic underestimation of the nonadiabatic losses obtained within the prevalent independent-atom approximation. The quantitative agreement obtained with theoretical and experimental benchmark data suggests the LDFA-AIM scheme as an efficient and reliable approach to account for electronic dissipation in ab initio molecular dynamics simulations of surface chemical reactions. PMID:26252696

  15. Density functional studies of surface potentials for hydrogen and oxygen atoms on diamond (111) surfaces

    Science.gov (United States)

    Moustafa, Samar; Tokuda, Norio; Inokuma, Takao

    2014-02-01

    The adsorption of hydrogen and oxygen atoms on diamond (111)-(1 × 1) surfaces is investigated by a molecular orbital method based on the density functional theory. The potential energy for hydrogen and oxygen adatoms on a flat surface and a surface with monoatomic steps are studied. The oxygen adatom is found to have a much lower energy barrier for migration than the hydrogen adatom. On the basis of the variations of potential energy, surface diffusion coefficients of adatoms are calculated. The potential energy for the oxygen adatom is much lowered near the step edge in comparison with those on flat regions. It is suggested that the oxygen atoms adsorbed on the diamond (111) surface are preferentially trapped near atomic steps after migration.

  16. Two-dimensional hydrogen atom. Elliptic basis

    International Nuclear Information System (INIS)

    The paper is devoted to analysis of a two-dimensional hydrogen atom in elliptic coordinates. By the method of separation of variables the problem is redUced to the solution of Ince equation in the complex plane under certain boundary conditions. It is shown that solutions obtained in the limits R→0 and R→ infinity (R is a parameter defining the eliptic coordinates) change into the polar and parabolic bases, respectively. An explicit form of the elliptic basis is given for lowest quantum states

  17. Parity nonconservation in the hydrogen atom

    International Nuclear Information System (INIS)

    The development of experiments to detect parity nonconserving (PNC) mixing of the 2s/sub a/2/ and 2p/sub 1/2/ levels of the hydrogen atom in a 570 Gauss magnetic field is described. The technique involves observation of an asymmetry in the rate of microwave induced transitions at 1608 MHz due to the interference of two amplitudes, one produced by applied microwave and static electric fields and the other produced by an applied microwave field and the 2s/sub 1/2/-2p/sub 1/2/ mixing inducd by a PNC Hamiltonian

  18. Hydrogen atoms in a strong magnetic field

    International Nuclear Information System (INIS)

    The energies and wave functions of the 14 lowest states of a Hydrogen atom in a strong magnetic field are calculated, using a variational scheme. The equivalence between the atomic problem and the problems related with excitons and impurities in semiconductors in the presence of a strong magnetic field are shown. The calculations of the energies and wave functions have been divided in two regions: the first, for the magnetic field ranging between zero and 109G; in the second the magnetic field ranges between 109 and 1011G. The results have been compared with those obtained by previous authors. The computation time necessary for the calculations is small. Therefore this is a convenient scheme to obtain the energies and wave functions for the problem. Transition probabilities, wavelengths and oscillator strengths for some allowed transitions are also calculated. (Author)

  19. Research with a cold atomic hydrogen maser

    International Nuclear Information System (INIS)

    The frequency stability of the hydrogen maser is limited by thermal noise within the atomic line-width and by additive noise at the receiver. By lowering the maser's temperature its stability can be improved both through reduced thermal noise and more favorable kinetic effects in the storage process. Predicted values of the fractional frequency stability are in the range of 10 to the -17th to 10 to the -18th power for averaging intervals of 100 to 1000 seconds. The wall shift and atomic line of an oscillating maser have been measured at temperatures of 77 to 25 K. Below 50 K this was accomplished by coating the storage bulb with tetrafluoromethane (CF4) applied through the dissociator. The results of these experiments are presented and directions for future research are discussed

  20. Wave mechanics of the hydrogen atom

    CERN Document Server

    Ogilvie, J F

    2016-01-01

    The hydrogen atom is a system amenable to an exact treatment within Schroedinger's formulation of quantum mechanics according to coordinates in four systems -- spherical polar, paraboloidal, ellipsoidal and spheroconical coordinates; the latter solution is reported for the first time. Applications of these solutions include angular momenta, a quantitative calculation of the absorption spectrum and accurate plots of surfaces of amplitude functions. The shape of an amplitude function, and even the quantum numbers in a particular set to specify such an individual function, depend on the coordinates in a particular chosen system, and are therefore artefacts of that particular coordinate representation within wave mechanics. All discussion of atomic or molecular properties based on such shapes or quantum numbers therefore lacks general significance

  1. Neutral-atom scattering from random isolated adsorbate atoms on clean metal surfaces: Oxygen and carbon monoxide on nickel (001)

    International Nuclear Information System (INIS)

    The intensity I of the specular beam of a helium nozzle beam scattered from a Ni(001) surface has been measured as a function of adsorbate coverage CTHETA for both oxygen and CO exposures at 350 K for different angles of incidence. A linear relationship is found between ln (I/I0) (I0, the intensity of the specular beam from the clean surface) and CTHETA up to CTHETA = 0.15 monolayer of O on Ni and CTHETA = 0.1 monolayer of CO on Ni. A model is proposed in which the scattering is governed by the repulsive part of the gas-surface potential, the latter being described by a hard-wall corrugation. A constant attractive well depth and a temperature-dependent vibration amplitude of the atoms are also incorporated into the model. The adsorbate atoms are treated as a shot noise on a flat metal surface. By means of suitable averaging, a formula is found that explains the linear dependence indicated. From the best fit of the model to the experimental data, a set of parameters describing the corrugation of a single adsorbate is derived. Cross sections for the helium-adatom scattering are 65 and 26 A2 for CO and O, respectively. The corresponding corrugations have been fitted with Gaussians of height 0.62 A (for CO) and 0.32 A (for O)

  2. Quantum mechanical tunneling reaction in solid hydrogen and solid alkane at low temperature, tunneling of hydrogen atom and hydrogen molecule

    International Nuclear Information System (INIS)

    Tunneling reactions of hydrogen-atom-transfer and hydrogen-molecule-transfer were studied by use of γ-irradiation and ESR in solid hydrogen at 4 K and solid 2,3-dimethylbutane at 77 K, respectively. (author)

  3. Hydrogen atomic pair-ion production on catalyst surface

    International Nuclear Information System (INIS)

    To generate a hydrogen pair-ion plasma consisting of only hydrogen atomic pair ions, i.e., H+ and H- ions, the efficient production of pair ions is required. When discharged hydrogen plasma is irradiated to a Ni catalyst, pair ions are produced on the catalyst surface. It is clarified that hydrogen chemisorption on the catalyst affects pair-ion production.

  4. Sequential desorption energy of hydrogen from nickel clusters

    Energy Technology Data Exchange (ETDEWEB)

    Deepika,; Kumar, Rakesh, E-mail: rakesh@iitrpr.ac.in [Department of Physics, Indian Institute of Technology Ropar, Rupnagar-140001 (India); R, Kamal Raj. [Indian Institute of Science Education and Research Kolkata, Mohanpur-741246 (India); Kumar, T. J. Dhilip [Department of Chemistry, Indian Institute of Technology Ropar, Rupnagar-140001 (India)

    2015-06-24

    We report reversible Hydrogen adsorption on Nickel clusters, which act as a catalyst for solid state storage of Hydrogen on a substrate. First-principles technique is employed to investigate the maximum number of chemically adsorbed Hydrogen molecules on Nickel cluster. We observe a maximum of four Hydrogen molecules adsorbed per Nickel atom, but the average Hydrogen molecules adsorbed per Nickel atom decrease with cluster size. The dissociative chemisorption energy per Hydrogen molecule and sequential desorption energy per Hydrogen atom on Nickel cluster is found to decrease with number of adsorbed Hydrogen molecules, which on optimization may help in economical storage and regeneration of Hydrogen as a clean energy carrier.

  5. Sequential desorption energy of hydrogen from nickel clusters

    International Nuclear Information System (INIS)

    We report reversible Hydrogen adsorption on Nickel clusters, which act as a catalyst for solid state storage of Hydrogen on a substrate. First-principles technique is employed to investigate the maximum number of chemically adsorbed Hydrogen molecules on Nickel cluster. We observe a maximum of four Hydrogen molecules adsorbed per Nickel atom, but the average Hydrogen molecules adsorbed per Nickel atom decrease with cluster size. The dissociative chemisorption energy per Hydrogen molecule and sequential desorption energy per Hydrogen atom on Nickel cluster is found to decrease with number of adsorbed Hydrogen molecules, which on optimization may help in economical storage and regeneration of Hydrogen as a clean energy carrier

  6. Chemisorption of hydrogen and oxygen atoms on a cobalt surface: A quantum chemical cluster model study

    International Nuclear Information System (INIS)

    The chemisorption of atomic hydrogen and oxygen on a cobalt surface has been studied on a five-atom cluster model using one-electron effective core potential (le- ECP) and all-electron calculations at the ab initio SCF and MCPF levels. Also, density functional calculations have been carried out. The different approaches are evaluated. The le- ECP has been compared to similar ECPS for nickel and copper. Our results indicate that this approach is valid also for cobalt. Different contributions to the cluster-adsorbate bonding energy are discussed. 31 refs., 1 fig., 1 tab

  7. Chemical reaction between single hydrogen atom and graphene

    International Nuclear Information System (INIS)

    We study chemical reaction between a single hydrogen atom and a graphene, which is the elemental reaction between hydrogen and graphitic carbon materials. In the present work, classical molecular dynamics simulation is used with modified Brenner's empirical bond order potential. The three reactions, that is, absorption reaction, reflection reaction and penetration reaction, are observed in our simulation. Reaction rates depend on the incident energy of the hydrogen atom and the graphene temperature. The dependence can be explained by the following mechanisms: (1) The hydrogen atom receives repulsive force by π-electrons in addition to nuclear repulsion. (2) Absorbing the hydrogen atom, the graphene transforms its structure to the 'overhand' configuration such as sp3 state. (3) The hexagonal hole of the graphene is expanded during the penetration of the hydrogen atom. (author)

  8. The hydrogen atom between two metallic media

    International Nuclear Information System (INIS)

    We present calculations of the time of life and the displacements of the hydrogenic atomic levels in the vacuum between two metallic parallel surfaces. An approximation is considered in which the electron interacts with the nucleus of infinite mass and with the two metallic media. In the vacuum the interaction is calculated with the method of electrostatic images. In the region near to the surfaces and inside the metal the approximations given by Borisov for the interaction of the electron with a Cu(111) surface are used. The system is described with a non Hermitic Hamiltonian that is obtained on having applied the method of the transformations of dilatation. Finally, the resultant Schroedinger equation is solved by means of the method of finite elements. The presence of the second metallic medium gives place to an important decrease of the times of life in comparison to the case of the only surface reported elsewhere. (author)

  9. Stabilization of atomic hydrogen and deuterium

    International Nuclear Information System (INIS)

    This thesis deals with the first of a series of experiments done at the University of Amsterdam to study the properties of spin polarized atomic hydrogen (spa H) and deuterium (spa D) at very low temperatures (T approximately 0.3 K) and in high magnetic fields (B approximately 10 T). The experiments show that spa H and spa D may be subjected to experimental investigation like any normal (i.e. stable) gas. Chapter 2 deals with the experimental apparatus and in particular the development of a reliable method to cool atomic hydrogen to very low temperatures which turned out to be decisive for the experiments. An account of the first experiments with spa H can be found in chapter 3. These experiments showed that spa H can be stabilized for extended periods of time (at low temperature and in high magnetic fields) by covering all surfaces with a superfluid film of 4He. The gas was detected by triggering recombination by locally breaking the helium film and measuring the heat of recombination. This method turned out to be very sensitive and easy to implement. In chapter 4 the physical picture of the gas is discussed. This includes a discussion of the density profile and the phenomenon of thermal leakage from the open structured sample cell. The density profile may be used to detect Bose-Einstein condensation. A second series of experiments is discussed in chapter 5. These measurements were aimed at achieving high densities and to study the limiting processes. They demonstrate that spa H behaves as a gas. Recombination measurements with spa D at low temperatures are discussed in chapter 6 and show that recombination predominantly occurs on the surface of the helium film. (Auth.)

  10. Organic silicon compounds anf hydrogen sulfide removal from biogas by mineral and adsorbent

    Science.gov (United States)

    Choi, J.

    2015-12-01

    Biogas utilized for energy production needs to be free from organic silicon compounds and hydrogen sulfide , as their burning has damaging effects on utilities and humans; organic silicon compounds and hydrogen sulfide can be found in biogas produced from biomass wastes, due to their massive industrial use in synthetic product,such as cosmetics, detergents and paints.Siloxanes and hydrogen sulfide removal from biogas can be carried out by various methods (Ajhar et al., 2010); aim of the present work is to find a single practical andeconomic way to drastically and simultaneously reduce both hydrogen sulfide and the siloxanes concentration to less than 1 ppm. Some commercial activated carbons previously selected (Monteleoneet al., 2011) as being effective in hydrogen sulfide up taking have been tested in an adsorption measurement apparatus, by flowing both hydrogen sulphide and volatile siloxane (Decamethycyclopentasiloxane or D5) in a nitrogen stream,typically 25-300 ppm D5 over N2, through an clay minerals, Fe oxides and Silica; the adsorption process was analyzed by varying some experimental parameters (concentration, grain size, bed height). The best silica shows an adsorption capacity of 0.2 g D5 per gram of silica. The next thermo gravimetric analysis (TGA) confirms the capacity data obtained experimentally by the breakthrough curve tests.The capacity results depend on D5 and hydrogen sulphide concentrations. A regenerative silica process is then carried out byheating the silica bed up to 200 ° C and flushing out the adsorbed D5 and hydrogen sulphide samples in a nitrogen stream in athree step heating procedure up to 200 ° C. The adsorption capacity is observed to degrade after cyclingthe samples through several adsorption-desorption cycles.

  11. Possibility of obtaining atomic metallic hydrogen by electrochemical method

    OpenAIRE

    Galushkin, Nikolay E.; Yazvinskaya, Nataliya N.; Galushkin, Dmitriy N.

    2013-01-01

    In this work we show, that atomic metallic hydrogen (AMH) is formed inside of sintered oxide-nickel electrodes of nickel-cadmium battery over a long period of electrochemical hydrogenation (more than five years). It was established that density AMH is 12 times higher, than the density of liquid molecular hydrogen, the specific energy of hydrogen recombination is 20 times higher than of liquid hydrogen-oxygen fuel. At the room temperature AMH is a good conductor, but not a superconductor.

  12. Selective hydrogen atom abstraction by hydrogen atoms in photolysis and radiolysis of alkane mixtures at 770 K

    International Nuclear Information System (INIS)

    Selective hydrogen atom abstraction reaction by H atoms, has been found in Isobutane, 2,2,3,3-tetramethylbutane(TMB), cyclopropane matrices besides neopentane matrix. The selective hydrogen atom abstraction reaction in neopentane-isobutane mixture is affected by the difference of kinetic energies of H atoms. The reaction occurs more favorably with decreasing the kinetic energy of H atoms. Competitive reaction between c-C6H12 and Hi for H atoms has been studied in the radiolysis and photolysis of neo-C5H12HI mixture at 77 K. The rate constants of these reactions in neopentane matrix are quite different from these of thermal H atom reaction, but similar to those of hot H atom reaction. Importance of the selective hydrogen atom abstraction reaction by H atoms is pointed out in the radical formation in the radiolysis of pure TMB at 77 K

  13. Removal of hydrogen sulfide at ambient conditions on cadmium/GO-based composite adsorbents.

    Science.gov (United States)

    Florent, Marc; Wallace, Rajiv; Bandosz, Teresa J

    2015-06-15

    Cadmium-based materials with various hydroxide to carbonate ratios and their composites with graphite oxide were synthesized by a fast and simple precipitation procedure and then used as H2S adsorbents at ambient conditions in the dark or upon a visible light exposure. The structural properties and chemical features of the adsorbents were analyzed before and after hydrogen sulfide adsorption. The results showed that the high ratio of hydroxide to carbonate led to an improved H2S adsorption capacity. In moist conditions cadmium hydroxide was the best adsorbent. Moreover, it showed photoactive properties. While the incorporation of a graphene-based phase slightly decreased the extent of the improvement in the H2S adsorption capacity in moist conditions caused by photoactivity, its presence in the composites enhanced the performance in dry conditions. This was linked to photoactivity of CdS that can split H2S resulting in the formation of water in the system. The graphene-based phase enhanced the electron transfer and delayed the recombination of photoinduced charges. Carbonate-based materials showed a very good adsorption capacity in dark conditions in the presence of moisture. Upon the light exposure, CdS likely photocatalyzes the reduction of carbonate ions to formates/formaldehydes. Their deposition on the surface limits the number of sites available to H2S adsorption. PMID:25792480

  14. Relativistic dynamical polarizability of hydrogen-like atoms

    International Nuclear Information System (INIS)

    Using the operator representation of the Dirac Coulomb Green function the analytical method in perturbation theory is employed in obtaining solutions of the Dirac equation for a hydrogen-like atom in a time-dependent electric field. The relativistic dynamical polarizability of hydrogen-like atoms is calculated and analysed. (Author)

  15. Quantitative analysis of hydrogen in SiO2/SiN/SiO2 stacks using atom probe tomography

    Directory of Open Access Journals (Sweden)

    Yorinobu Kunimune

    2016-04-01

    Full Text Available We have demonstrated that it is possible to reproducibly quantify hydrogen concentration in the SiN layer of a SiO2/SiN/SiO2 (ONO stack structure using ultraviolet laser-assisted atom probe tomography (APT. The concentration of hydrogen atoms detected using APT increased gradually during the analysis, which could be explained by the effect of hydrogen adsorption from residual gas in the vacuum chamber onto the specimen surface. The amount of adsorbed hydrogen in the SiN layer was estimated by analyzing another SiN layer with an extremely low hydrogen concentration (<0.2 at. %. Thus, by subtracting the concentration of adsorbed hydrogen, the actual hydrogen concentration in the SiN layer was quantified as approximately 1.0 at. %. This result was consistent with that obtained by elastic recoil detection analysis (ERDA, which confirmed the accuracy of the APT quantification. The present results indicate that APT enables the imaging of the three-dimensional distribution of hydrogen atoms in actual devices at a sub-nanometer scale.

  16. Three modes of diffusion migration of hydrogen atoms in metals

    International Nuclear Information System (INIS)

    The classical diffusion theory failed to explain the temperature break of the activation energy and the anomalous isotropic effect observed at hydrogen atom migration in the bcc-metals. One introduces a theory based on the quantum statistical mechanics equations enabling to interpret both mentioned phenomena in detail. One studies three possible mechanisms of hydrogen diffusion in metals: over-the-barrier jump, thermally activated tunnel transition and tunnelling caused by decomposition of the local deformation near hydrogen atom

  17. Thermodynamics and structure of hydrogen, methane, argon, oxygen and carbon dioxide adsorbed on single wall carbon nanotube bundles

    International Nuclear Information System (INIS)

    Isosteric heat of adsorption and neutron diffraction measurements of hydrogen, methane, argon, oxygen and carbon dioxide adsorbed on single wall carbon nanotube bundles show that all adsorbates, except CO2, condense first on high-energy binding sites like the grooves and the widest interstitial channels and then on the outer rounded surface of the bundles. As for CO2, only one set of adsorption sites is observed, which is attributed to the grooves and/or the interstitial channels

  18. Atomic-scale control of graphene magnetism by using hydrogen atoms.

    Science.gov (United States)

    González-Herrero, Héctor; Gómez-Rodríguez, José M; Mallet, Pierre; Moaied, Mohamed; Palacios, Juan José; Salgado, Carlos; Ugeda, Miguel M; Veuillen, Jean-Yves; Yndurain, Félix; Brihuega, Iván

    2016-04-22

    Isolated hydrogen atoms absorbed on graphene are predicted to induce magnetic moments. Here we demonstrate that the adsorption of a single hydrogen atom on graphene induces a magnetic moment characterized by a ~20-millielectron volt spin-split state at the Fermi energy. Our scanning tunneling microscopy (STM) experiments, complemented by first-principles calculations, show that such a spin-polarized state is essentially localized on the carbon sublattice opposite to the one where the hydrogen atom is chemisorbed. This atomically modulated spin texture, which extends several nanometers away from the hydrogen atom, drives the direct coupling between the magnetic moments at unusually long distances. By using the STM tip to manipulate hydrogen atoms with atomic precision, it is possible to tailor the magnetism of selected graphene regions. PMID:27102478

  19. DFT and TB study of the geometry of hydrogen adsorbed on graphynes

    International Nuclear Information System (INIS)

    Using density-functional calculations (DFT) and a tight-binding model, we investigate the origin of distinct favorable geometries which depend on the type of graphyne used. The change in the H geometry is described in terms of the tuning of the hopping between sp2-bonded C atoms and sp-bonded C atoms hybridized with the H atoms. We find that the different preferred geometry for each type of graphyne is associated with the electronic effects due to different symmetries rather than a steric effect minimizing the repulsive interaction between the H atoms. The band gaps are significantly tuned as the hopping varies, except in α-graphyne, in agreement with the result of our previous DFT study (Koo J et al 2013 J. Phys. Chem. C 117 11960). Our model can be used to describe the geometry and electronic properties of hydrogenated graphynes. (paper)

  20. Effects of hydrogen atoms on surface conductivity of diamond film

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Fengbin, E-mail: fbliu@ncut.edu.cn; Cui, Yan; Qu, Min; Di, Jiejian [College of Mechanical and Electric Engineering, North China University of Technology, Beijing (China)

    2015-04-15

    To investigate the effects of surface chemisorbed hydrogen atoms and hydrogen atoms in the subsurface region of diamond on surface conductivity, models of hydrogen atoms chemisorbed on diamond with (100) orientation and various concentrations of hydrogen atoms in the subsurface layer of the diamond were built. By using the first-principles method based on density functional theory, the equilibrium geometries and densities of states of the models were studied. The results showed that the surface chemisorbed hydrogen alone could not induce high surface conductivity. In addition, isolated hydrogen atoms in the subsurface layer of the diamond prefer to exist at the bond centre site of the C-C bond. However, such a structure would induce deep localized states, which could not improve the surface conductivity. When the hydrogen concentration increases, the C-H-C-H structure and C-3H{sub bc}-C structure in the subsurface region are more stable than other configurations. The former is not beneficial to the increase of the surface conductivity. However, the latter would induce strong surface states near the Fermi level, which would give rise to high surface conductivity. Thus, a high concentration of subsurface hydrogen atoms in diamond would make significant contributions to surface conductivity.

  1. Effects of hydrogen atoms on surface conductivity of diamond film

    International Nuclear Information System (INIS)

    To investigate the effects of surface chemisorbed hydrogen atoms and hydrogen atoms in the subsurface region of diamond on surface conductivity, models of hydrogen atoms chemisorbed on diamond with (100) orientation and various concentrations of hydrogen atoms in the subsurface layer of the diamond were built. By using the first-principles method based on density functional theory, the equilibrium geometries and densities of states of the models were studied. The results showed that the surface chemisorbed hydrogen alone could not induce high surface conductivity. In addition, isolated hydrogen atoms in the subsurface layer of the diamond prefer to exist at the bond centre site of the C-C bond. However, such a structure would induce deep localized states, which could not improve the surface conductivity. When the hydrogen concentration increases, the C-H-C-H structure and C-3Hbc-C structure in the subsurface region are more stable than other configurations. The former is not beneficial to the increase of the surface conductivity. However, the latter would induce strong surface states near the Fermi level, which would give rise to high surface conductivity. Thus, a high concentration of subsurface hydrogen atoms in diamond would make significant contributions to surface conductivity

  2. Quantitative analysis of desorption and decomposition kinetics of formic acid on Cu(111): The importance of hydrogen bonding between adsorbed species

    International Nuclear Information System (INIS)

    Quantitative analysis of desorption and decomposition kinetics of formic acid (HCOOH) on Cu(111) was performed by temperature programmed desorption (TPD), X-ray photoelectron spectroscopy, and time-resolved infrared reflection absorption spectroscopy. The activation energy for desorption is estimated to be 53–75 kJ/mol by the threshold TPD method as a function of coverage. Vibrational spectra of the first layer HCOOH at 155.3 K show that adsorbed molecules form a polymeric structure via the hydrogen bonding network. Adsorbed HCOOH molecules are dissociated gradually into monodentate formate species. The activation energy for the dissociation into monodentate formate species is estimated to be 65.0 kJ/mol at a submonolayer coverage (0.26 molecules/surface Cu atom). The hydrogen bonding between adsorbed HCOOH species plays an important role in the stabilization of HCOOH on Cu(111). The monodentate formate species are stabilized at higher coverages, because of the lack of vacant sites for the bidentate formation

  3. Quantitative analysis of desorption and decomposition kinetics of formic acid on Cu(111): The importance of hydrogen bonding between adsorbed species

    Energy Technology Data Exchange (ETDEWEB)

    Shiozawa, Yuichiro; Koitaya, Takanori; Mukai, Kozo; Yoshimoto, Shinya; Yoshinobu, Jun, E-mail: yoshinobu@issp.u-tokyo.ac.jp [The Institute for Solid State Physics, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581 (Japan)

    2015-12-21

    Quantitative analysis of desorption and decomposition kinetics of formic acid (HCOOH) on Cu(111) was performed by temperature programmed desorption (TPD), X-ray photoelectron spectroscopy, and time-resolved infrared reflection absorption spectroscopy. The activation energy for desorption is estimated to be 53–75 kJ/mol by the threshold TPD method as a function of coverage. Vibrational spectra of the first layer HCOOH at 155.3 K show that adsorbed molecules form a polymeric structure via the hydrogen bonding network. Adsorbed HCOOH molecules are dissociated gradually into monodentate formate species. The activation energy for the dissociation into monodentate formate species is estimated to be 65.0 kJ/mol at a submonolayer coverage (0.26 molecules/surface Cu atom). The hydrogen bonding between adsorbed HCOOH species plays an important role in the stabilization of HCOOH on Cu(111). The monodentate formate species are stabilized at higher coverages, because of the lack of vacant sites for the bidentate formation.

  4. Quantitative analysis of desorption and decomposition kinetics of formic acid on Cu(111): The importance of hydrogen bonding between adsorbed species.

    Science.gov (United States)

    Shiozawa, Yuichiro; Koitaya, Takanori; Mukai, Kozo; Yoshimoto, Shinya; Yoshinobu, Jun

    2015-12-21

    Quantitative analysis of desorption and decomposition kinetics of formic acid (HCOOH) on Cu(111) was performed by temperature programmed desorption (TPD), X-ray photoelectron spectroscopy, and time-resolved infrared reflection absorption spectroscopy. The activation energy for desorption is estimated to be 53-75 kJ/mol by the threshold TPD method as a function of coverage. Vibrational spectra of the first layer HCOOH at 155.3 K show that adsorbed molecules form a polymeric structure via the hydrogen bonding network. Adsorbed HCOOH molecules are dissociated gradually into monodentate formate species. The activation energy for the dissociation into monodentate formate species is estimated to be 65.0 kJ/mol at a submonolayer coverage (0.26 molecules/surface Cu atom). The hydrogen bonding between adsorbed HCOOH species plays an important role in the stabilization of HCOOH on Cu(111). The monodentate formate species are stabilized at higher coverages, because of the lack of vacant sites for the bidentate formation. PMID:26696070

  5. Spin-polarized hydrogen adsorbed on the surface of superfluid {sup 4}He

    Energy Technology Data Exchange (ETDEWEB)

    Marín, J. M.; Boronat, J. [Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord B4-B5, E-08034 Barcelona (Spain); Markić, L. Vranješ [Faculty of Science, University of Split, HR-21000 Split (Croatia)

    2013-12-14

    The experimental realization of a thin layer of spin-polarized hydrogen H↓ adsorbed on top of the surface of superfluid {sup 4}He provides one of the best examples of a stable, nearly two-dimensional (2D) quantum Bose gas. We report a theoretical study of this system using quantum Monte Carlo methods in the limit of zero temperature. Using the full Hamiltonian of the system, composed of a superfluid {sup 4}He slab and the adsorbed H↓ layer, we calculate the main properties of its ground state using accurate models for the pair interatomic potentials. Comparing the results for the layer with the ones obtained for a strictly 2D setup, we analyze the departure from the 2D character when the density increases. Only when the coverage is rather small the use of a purely 2D model is justified. The condensate fraction of the layer is significantly larger than in 2D at the same surface density, being as large as 60% at the largest coverage studied.

  6. Structure and spectroscopy of hydrogen adsorbed in a nickel metal–organic framework

    International Nuclear Information System (INIS)

    Highlights: • D2 adsorbed in Ni2(dobdc) exhibits a close metal-D2 distance of 2.20(1) Å. • H2 quantum rotational levels determined for 3 adsorption sites. • Layering of H2 over D2 reveal the transitions of H2 at the second adsorption site. - Abstract: The structure of Ni2(dobdc) (dobdc4− = 2,5-dioxido-1,4-benzenedicarboxylate) as a function of deuterium adsorption has been determined through the application of in situ neutron powder diffraction. Detailed information concerning the local adsorption potential for hydrogen at each site has also been probed using inelastic neutron scattering techniques. These results are compared to those previously published on isostructural analogs and the Ni2+ variant shows the shortest deuterium-metal distance in the M2(dobdc) series (M = Mg, Zn, Co, Fe) that have been studied so far

  7. The mechanism of chemisorption of hydrogen atom on graphene: Insights from the reaction force and reaction electronic flux

    International Nuclear Information System (INIS)

    At the PBE-D3/cc-pVDZ level of theory, the hydrogen chemisorption on graphene was analyzed using the reaction force and reaction electronic flux (REF) theories in combination with electron population analysis. It was found that chemisorption energy barrier is mainly dominated by structural work (∼73%) associated to the substrate reconstruction whereas the electronic work is the greatest contribution of the reverse energy barrier (∼67%) in the desorption process. Moreover, REF shows that hydrogen chemisorption is driven by charge transfer processes through four electronic events taking place as H approaches the adsorbent surface: (a) intramolecular charge transfer in the adsorbent surface; (b) surface reconstruction; (c) substrate magnetization and adsorbent carbon atom develops a sp3 hybridization to form the σC-H bond; and (d) spontaneous intermolecular charge transfer to reach the final chemisorbed state

  8. Energetics of a Li Atom adsorbed on B/N doped graphene with monovacancy

    Science.gov (United States)

    Rani, Babita; Jindal, V. K.; Dharamvir, Keya

    2016-08-01

    We use density functional theory (DFT) to study the adsorption properties and diffusion of Li atom across B/N-pyridinic graphene. Regardless of the dopant type, B atoms of B-pyridinic graphene lose electron density. On the other hand, N atoms (p-type dopants) have tendency to gain electron density in N-pyridinic graphene. Higher chemical reactivity and electronic conductivity of B/N-pyridinic graphene are responsible for stronger binding of Li with the substrates as compared to pristine graphene. The binding energy of Li with B/N-pyridinic graphene exceeds the cohesive energy of bulk Li, making it energetically unfavourable for Li to form clusters on these substrates. Li atom gets better adsorbed on N-pyridinic graphene due to an additional p-p hybridization of the orbitals while Li on B-pyridinic prefers the ionic bonding. Also, significant distortion of N-pyridinic graphene upon Li adsorption is a consequence of the change in bonding mechanism between Li atom and the substrate. Our results show that bonding character and hence binding energies between Li and graphene can be tuned with the help of B/N doping of monovacancy defects. Further, the sites for most stable adsorption are different for the two types of doped and defective graphene, leading to greater Li uptake capacity of B-pyridinic graphene near the defect. In addition, B-pyridinic graphene offering lower diffusion barrier, ensures better Li kinetics. Thus, B-pyridinic graphene presents itself as a better anode material for LIBs as compared to N-pyridinic graphene.

  9. Electron ionization and spin polarization control of Fe atom adsorbed graphene irradiated by a femtosecond laser

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Dong [Laser Micro/Nano Fabrication Laboratory, School of Mechanical Engineering, Beijing Institute of Technology, Beijing 100081 (China); Jiang, Lan, E-mail: jianglan@bit.edu.cn [Laser Micro/Nano Fabrication Laboratory, School of Mechanical Engineering, Beijing Institute of Technology, Beijing 100081 (China); Wang, Feng; Li, Xin [Laser Micro/Nano Fabrication Laboratory, School of Mechanical Engineering, Beijing Institute of Technology, Beijing 100081 (China); Qu, Liangti [Key Laboratory of Cluster Science, Ministry of Education, School of Chemistry, Beijing Institute of Technology, Beijing 100081 (China); Lu, Yongfeng [Department of Electrical Engineering, University of Nebraska-Lincoln, Lincoln, NE 68588-0511 (United States)

    2015-10-23

    We investigate the structural properties and ionized spin electrons of an Fe–graphene system, in which the time-dependent density functional theory (TDDFT) within the generalized gradient approximation is used. The electron dynamics, including electron ionization and ionized electron spin polarization, is described for Fe atom adsorbed graphene under femtosecond laser irradiation. The theoretical results show that the electron ionization and ionized electron spin polarization are sensitive to the laser parameters, such as the incident angle and the peak intensity. The spin polarization presents the maximum value under certain laser parameters, which may be used as a source of spin-polarized electrons. - Highlights: • The structural properties of Fe–graphene system are investigated. • The electron dynamics of Fe–graphene system under laser irradiation are described. • The Fe–graphene system may be used as a source of spin-polarized electrons.

  10. Electron ionization and spin polarization control of Fe atom adsorbed graphene irradiated by a femtosecond laser

    International Nuclear Information System (INIS)

    We investigate the structural properties and ionized spin electrons of an Fe–graphene system, in which the time-dependent density functional theory (TDDFT) within the generalized gradient approximation is used. The electron dynamics, including electron ionization and ionized electron spin polarization, is described for Fe atom adsorbed graphene under femtosecond laser irradiation. The theoretical results show that the electron ionization and ionized electron spin polarization are sensitive to the laser parameters, such as the incident angle and the peak intensity. The spin polarization presents the maximum value under certain laser parameters, which may be used as a source of spin-polarized electrons. - Highlights: • The structural properties of Fe–graphene system are investigated. • The electron dynamics of Fe–graphene system under laser irradiation are described. • The Fe–graphene system may be used as a source of spin-polarized electrons

  11. Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni

    International Nuclear Information System (INIS)

    Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O2 molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered

  12. Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni

    Science.gov (United States)

    López-Moreno, S.; Romero, A. H.

    2015-04-01

    Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O2 molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered.

  13. Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni

    Energy Technology Data Exchange (ETDEWEB)

    López-Moreno, S., E-mail: sinlopez@uacam.mx [Centro de Investigación en Corrosión, Universidad Autónoma de Campeche, Av. Héroe de Nacozari 480, Campeche, Campeche 24029 (Mexico); Romero, A. H. [Physics Department, West Virginia University, Morgantown, West Virginia 26506-6315 (United States)

    2015-04-21

    Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O{sub 2} molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered.

  14. Heat capacity of quantum adsorbates: Hydrogen and helium on evaporated gold films

    International Nuclear Information System (INIS)

    The author has constructed an apparatus to make specific heat measurements of quantum gases adsorbed on metallic films at temperatures between 0.3 and 4 K. He has used this apparatus to study quench-condensed hydrogen films between 4 and 923 layers thick with J = 1 concentrations between 0.28 and 0.75 deposited on an evaporated gold surface. He has observed that the orientational ordering of the J = 1 molecules depends on the substrate temperature during deposition of the hydrogen film. He has inferred that the density of the films condensed at the lowest temperatures is 25% higher than in bulk H2 crystals and have observed that the structure of those films is affected by annealing at 3.4 K. The author has measured the J = 1 to J = 0 conversion rate to be comparable to that of the bulk for thick films; however, he found evidence that the gold surface catalyzes conversion in the first two to four layers. He has also used this apparatus to study films of 4He less than one layer thick adsorbed on an evaporated gold surface. He shows that the phase diagram of the system is similar to that for 4He/graphite although not as rich in structure, and the phase boundaries occur at different coverages and temperatures. At coverages below about half a layer and at sufficiently high temperatures, the 4He behaves like a two-dimensional noninteracting Bose gas. At lower temperatures and higher coverages, liquidlike and solidlike behavior is observed. The Appendix shows measurements of the far-infrared absorptivity of the high-Tc superconductor La1.87Sr0.13CuO4

  15. Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen.

    Science.gov (United States)

    Srinivasadesikan, V; Raghunath, P; Lin, M C

    2015-06-01

    Lithiation of TiO2 has been shown to enhance the storage of hydrogen up to 5.6 wt% (Hu et al. J Am Chem Soc 128:11740-11741, 2006). The mechanism for the process is still unknown. In this work we have carried out a study on the adsorption and diffusion of Li atoms on the surface and migration into subsurface layers of anatase (101) by periodic density functional theory calculations implementing on-site Coulomb interactions (DFT+U). The model consists of 24 [TiO2] units with 11.097 × 7.655 Å(2) surface area. Adsorption energies have been calculated for different Li atoms (1-14) on the surface. A maximum of 13 Li atoms can be accommodated on the surface at two bridged O, Ti-O, and Ti atom adsorption sites, with 83 kcal mol(-1) adsorption energy for a single Li atom adsorbed between two bridged O atoms from where it can migrate into the subsurface layer with 27 kcal mol(-1) energy barrier. The predicted adsorption energies for H2 on the lithiated TiO2 (101) surface with 1-10 Li atoms revealed that the highest adsorption energies occurred on 1-Li, 5-Li, and 9-Li surfaces with 3.5, 4.4, and 7.6 kcal mol(-1), respectively. The values decrease rapidly with additional H2 co-adsorbed on the lithiated surfaces; the maximum H2 adsorption on the 9Li-TiO2(a) surface was estimated to be only 0.32 wt% under 100 atm H2 pressure at 77 K. The result of Bader charge analysis indicated that the reduction of Ti occurred depending on the Li atoms covered on the TiO2 surface. PMID:25966674

  16. Production of hyperthermal hydrogen atoms by an arc discharge

    International Nuclear Information System (INIS)

    A magnetically confined thermal electric arc gas heater has been designed and built as a suitable source of heat for dissociating hydrogen molecules with energy in the range of a few eV. Specifically, the average beam kinetic energy is determined to be 1.5 eV, the dissociation rate is 0.5 atoms per molecule and the atom beam intensity in the forward direction is 1018 atoms/sr-sec. The working pressure in the arc discharge region is from 15 to 25 torr. This novel atom source has been successfully ignited and operated with pure hydrogen during several hours of continuous performance, maintaining its characteristics. The hyperthermal hydrogen atom beam, which is obtained from this source is analyzed and characterized in a high vacuum system, the characterization of the atom beam is accomplished by two different methods: calorimetry and surface ionization. Calorimetic sensor were used for detecting the atom beam by measuring the delivered power of the impinging atoms on the sensor surface. In the second approach an H-surface production backscattering experiment from a low work function surface was conducted. The validity of these two methods is discussed, and the results are compared. The different collision mechanisms to dissociate and ionize hydrogen molecules in the arch discharge are reviewed, as well as the physics of electric arcs. Finally, a Monte Carlo simulation program is used to calculate the ionization probability of low energy atoms perpendicularly reflected from a surface converter, as a model for atom surface ionization

  17. A new exact path integral treatment of the hydrogen atom

    International Nuclear Information System (INIS)

    Using a recently developed general new-time transformation method, free of operator ordering ambiguities by construction we reconsider the hydrogen atom problem. We solve the problem direcly without any dimension raising trick. (author)

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

    Indian Academy of Sciences (India)

    T. N. Chakrabarty

    2004-03-01

    Radial dipole matrix elements having astrophysical importance have been computed for highly excited states of hydrogen atom. Computation is based on Heisenberg’s form of correspondence principle for Coulomb potential. Particular attention has been paid to the choice of classical analogue (c) of principal quantum number (). The computed radial matrix elements are in good agreement with quantum mechanical results. Further, radial matrix elements for few transitions involving high neighboring states of hydrogen atom are presented.

  19. Muon transfer from hot muonic hydrogen atoms to neon

    International Nuclear Information System (INIS)

    A negative muon beam has been directed on adjacent solid layers of hydrogen and neon. Three targets differing by their deuterium concentration were investigated. Muonic hydrogen atoms can drift to the neon layer where the muon is immediately transferred. The time structure of the muonic neon X-rays follows the exponential law with a disappearance rate corresponding to the one of μ-p atoms in each target. The rates λppμ and λpd can be extracted

  20. Topics in atomic hydrogen standard research and applications

    Science.gov (United States)

    Peters, H. E.

    1971-01-01

    Hydrogen maser based frequency and time standards have been in continuous use at NASA tracking stations since February 1970, while laboratory work at Goddard has continued in the further development and improvement of hydrogen masers. Concurrently, experimental work has been in progress with a new frequency standard based upon the hydrogen atom using the molecular beam magnetic resonance method. Much of the hydrogen maser technology is directly applicable to the new hydrogen beam standard, and calculations based upon realistic data indicate that the accuracy potential of the hydrogen atomic beam exceeds that of either the cesium beam tube or the hydrogen maser, possibly by several orders of magnitude. In addition, with successful development, the hydrogen beam standard will have several other performance advantages over other devices, particularly exceptional stability and long continuous operating life. Experimental work with a new laboratory hydrogen beam device has recently resulted in the first resonance transition curves, measurements of relative state populations, beam intensities, etc. The most important aspects of both the hydrogen maser and the hydrogen beam work are covered.

  1. Strain field of interstitial hydrogen atom in body-centered cubic iron and its effect on hydrogen-dislocation interaction

    OpenAIRE

    Wang, Shuai; Takahashi, Keisuke; Hashimoto, Naoyuki; Isobe, Shigehito; Ohnuki, Somei

    2013-01-01

    Effect of hydrogen in body-centered cubic iron is explored by using the density function theory. Hydrogen atoms increase the concentration of free electrons in the simulation cell and have bonding interaction with Fe atom. Caused by anisotropic strain components of hydrogen atoms in the tetrahedral sites, elastic interaction for hydrogen with screw dislocation has been found. The dependence of hydrogen-screw dislocation interaction on hydrogen concentration is confirmed by repeated stress rel...

  2. Stabilization of spin-polarized atomic hydrogen at low temperature

    International Nuclear Information System (INIS)

    A cryostat for stabilization of gaseous atomic hydrogen at low tamperatures and in high magnetic fields was built up. Gas densities of ≅1013 atoms/cm3, which remain stable for more than one hour, were achieved in the first experiments

  3. Excited states of muonium in atomic hydrogen

    Indian Academy of Sciences (India)

    V S Kulhar

    2006-06-01

    Muonium formation in excited states in muon-hydrogen charge-exchange collision is investigated using a method developed in a previous paper. Differential cross-section results are found to resemble positronium formation cross-section results of positron-hydrogen charge-exchange problem. Forward differential and integrated cross-sections are computed for muon energy of 2 keV and higher. Total muonium formation cross-sections are computed using Jackson and Schiff scaling rules. Muonium formation cross-section results obtained from proton-hydrogen charge-exchange cross-section results, using velocity scaling are compared with the results of the present calculation.

  4. Recombination of atomic oxygen and hydrogen on amorphous carbon

    International Nuclear Information System (INIS)

    Deposit buildup and fuel entrapment due to amorphous carbon are relevant issues in fusion devices with carbon based plasma facing components. Neutral atomic species play a significant role – atomic hydrogen facilitates the formation of amorphous carbon while atomic oxygen could be used to remove carbon deposits. The kinetics of either reaction depends on the density of neutral species, which in turn is influenced by recombination on the vessel walls. In this work, we measured the probability of heterogeneous recombination of atomic hydrogen and oxygen on amorphous carbon deposits. The recombination coefficients were determined by observing density profiles of atomic species in a closed side-arm of a plasma vessel with amorphous carbon deposit-lined walls. Density profiles were measured with fiber optics catalytic probes. The source of atomic species was inductively coupled radiofrequency plasma. The measured recombination coefficient values were of the order of 10−3 for both species

  5. Atomic hydrogen effects on high-Tc superconductors

    International Nuclear Information System (INIS)

    The atomic hydrogen effects on the properties of bulk high-temperature superconductors were investigated. It is shown that the insertion of the atomic hydrogen into the bulk of these materials from a DC plasma leads to the increase of the critical current density Jc for YBaCuO(123) as well as for BiSrCaCuO(2223) high-temperature superconductors. It is found that the hydrogenation of the He implanted samples with following annealing leads to the optically detected blistering on the surface. It means that the textured thin subsurface layers of high-temperature superconductors can be formed by this method. The improvement of superconductivity by atomic hydrogen can be explained by the passivation of dangling bonds and defects on grain boundaries of these materials

  6. Precision Spectroscopy of Atomic Hydrogen and the Proton Size Puzzle

    Science.gov (United States)

    Udem, Thomas

    2016-05-01

    Precise determination of transition frequencies of simple atomic systems are required for a number of fundamental applications such as tests of quantum electrodynamics (QED), the determination of fundamental constants and nuclear charge radii. The sharpest transition in atomic hydrogen occurs between the metastable 2S state and the 1S ground state. Its transition frequency has now been measured with almost 15 digits accuracy using an optical frequency comb and a cesium atomic clock as a reference. A recent measurement of the Lamb shift in muonic hydrogen is in significant contradiction to the hydrogen data if QED calculations are assumed to be correct. We hope to contribute to the resolution of this so called `proton size puzzle' by providing additional experimental input from the hydrogen side.

  7. Vacuum polarization in hydrogen-like relativistic atom: superfine structure

    International Nuclear Information System (INIS)

    One studies contribution of vacuum polarization into superfine splitting of hydrogen-like atom principal state. One presents the general expressions for a single-potential and for bi-potential contributions of vacuum polarization into superfine splitting of hydrogen-like principal state. The expression for correction to energy was derived in the form of Zα parameter explicit function. The final expression derived in terms of the generalized hypergeometrical functions and their derivatives represents the function of particle mass ratio both at the orbit and in a vacuum loop and, thus, is true both for ordinary and for muon atoms. Paper presents, as well, various asymptotics for muon atoms

  8. Atomic-scale observation of hydrogen-induced crack growth by atom-probe FIM

    International Nuclear Information System (INIS)

    Formation and propagation of a microcrack due to hydrogen in a Fe-0.29 wt.% Ti alloy was observed at the atomic scale by field ion microscopy. A microcrack (-20 nm in length) formed and became noticeably large when the tip was heated at 9500C in the presence of about 1 torr of Hg. Propagation was reported several times by reheating, until a portion of the tip ruptured and became detached from the tip. Compositional analysis, performed in situ using a high performance atom-probe, identified atomic hydrogen in quantity and some hydrogen molecules and FEH in the crack, but not elsewhere on the surface

  9. Thermodynamics and structure of hydrogen, methane, argon, oxygen and carbon dioxide adsorbed on single wall carbon nanotube bundles

    Energy Technology Data Exchange (ETDEWEB)

    Bienfait, M.; Zeppenfeld, P.; Dupont-Pavlovsky, N.; Muris, M.; Johnson, M.; Wilson, T.; De Pies, M.; Vilches, O.E

    2004-07-15

    Isosteric heat of adsorption and neutron diffraction measurements of hydrogen, methane, argon, oxygen and carbon dioxide adsorbed on single wall carbon nanotube bundles show that all adsorbates, except CO{sub 2}, condense first on high-energy binding sites like the grooves and the widest interstitial channels and then on the outer rounded surface of the bundles. As for CO{sub 2}, only one set of adsorption sites is observed, which is attributed to the grooves and/or the interstitial channels.

  10. Atomic force microscopy measurements of topography and friction on dotriacontane films adsorbed on a SiO2 surface

    DEFF Research Database (Denmark)

    Trogisch, S.; Simpson, M.J.; Taub, H.;

    2005-01-01

    We report comprehensive atomic force microscopy (AFM) measurements at room temperature of the nanoscale topography and lateral friction on the surface of thin solid films of an intermediate-length normal alkane, dotriacontane (n-C32H66), adsorbed onto a SiO2 surface. Our topographic and frictional...... images, recorded simultaneously in the contact mode, reveal a multilayer structure in which one to two layers of molecules adsorb adjacent to the SiO2 surface oriented with their long axis parallel to the interface followed by partial layers of molecules oriented perpendicular to the surface. The...

  11. Nuclear delocalisation of hydrogen atoms in strong hydrogen bonds

    Czech Academy of Sciences Publication Activity Database

    Dračínský, Martin; Procházková, Eliška; Čechová, Lucie; Janeba, Zlatko

    Brno: Stuare, 2015 - (Novotný, J.). C30 ISBN 978-80-86441-46-7. [NMR Valtice. Central European NMR Meeting /30./. 19.04.2015-22.04.2015, Valtice] R&D Projects: GA ČR GA15-11223S Institutional support: RVO:61388963 Keywords : NMR spectroscopy * hydrogen bonds * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry

  12. Fast automated placement of polar hydrogen atoms in protein-ligand complexes

    OpenAIRE

    Lippert Tobias; Rarey Matthias

    2009-01-01

    Abstract Background Hydrogen bonds play a major role in the stabilization of protein-ligand complexes. The ability of a functional group to form them depends on the position of its hydrogen atoms. An accurate knowledge of the positions of hydrogen atoms in proteins is therefore important to correctly identify hydrogen bonds and their properties. The high mobility of hydrogen atoms introduces several degrees of freedom: Tautomeric states, where a hydrogen atom alters its binding partner, torsi...

  13. Understanding atomic hydrogen behaviour in pumped divertor plasmas

    International Nuclear Information System (INIS)

    In order to set up a data base and diagnostic capability for understanding atomic hydrogen behaviour in pumped divertor plasmas, an experiment and a feasibility study using a novel laser-induced fluorescence (LIF) technique were performed. For the former, combined measurements of LIF tuned to Hα and emission intensities at Hα/Hβ were carried out on the compact helical system (CHS). The comparison of the measured data and a particle simulation code revealed atomic hydrogen behaviour quantitatively, providing a full estimate of toroidally and poloidally asymmetric distributions of hydrogen atoms. In order to supplement data base around the pumped divertor region, the applicability of an LIF technique which uses two-photon excitation from the ground state examined, based on the real optical constraints of the envisaged JET pumped divertor. It was concluded that ii is feasible and the only remaining problem is not a serious one. (orig.)

  14. Atomic displacements due to interstitial hydrogen in Cu and Pd

    Indian Academy of Sciences (India)

    Hitesh Sharma; S Prakash

    2007-08-01

    The density functional theory (DFT) is used to study the atomic interactions in transition metal-based interstitial alloys. The strain field is calculated in the discrete lattice model using Kanzaki method. The total energy and hence atomic forces between interstitial hydrogen and transition metal hosts are calculated using DFT. The norm-conserving pseudopotentials for H, Cu and Pd are generated self-consistently. The dynamical matrices are evaluated considering interaction up to first nearest neighbors whereas impurity-induced forces are calculated with M32H shell (where M = Cu and Pd). The atomic displacements produced by interstitial hydrogen at the octahedral site in Cu and Pd show displacements of 7.36% and 4.3% of the first nearest neighbors respectively. Both Cu and Pd lattices show lattice expansion due to the presence of hydrogen and the obtained average lattice expansion / = 0.177 for Cu and 0.145 for Pd.

  15. Molecular hydrogen formation by excited atom radiative association

    Science.gov (United States)

    Latter, William B.; Black, John H.

    1991-01-01

    The results from a semiclassical calculation of the thermal rate coefficient for the radiative association process H(n = 2) + H(n = 1) - H2 + hv are presented (n is the principal quantum number of the separated hydrogen atoms). The relative importance of this reaction in various environments is briefly discussed. Models of the early universe around the epoch of recombination and protostellar winds have been calculated which include the excited atom process. Not surprisingly, it is shown that the excited atom process will not be important in the general interstellar medium, except possibly in environments where the amount of Ly-alpha photon trapping is large. Examples may be the material surrounding quasars, active galactic nuclei, and bright H II regions. The most likely application of this process might be within rapidly evolving systems where a large transient n = 2 population of neutral hydrogen could result in a burst of molecular hydrogen formation.

  16. Quantization of black holes by analogy with hydrogen atoms

    CERN Document Server

    Liu, Chang; Wu, Yu-Mei; Zhang, Yu-Hao

    2015-01-01

    We suggest a proposal of quantization for black holes that is based on an analogy between a black hole and a hydrogen atom. A self-regular Schwarzschild-AdS black hole is investigated, where the mass density of the extreme black hole is given by the probability density of the ground state of hydrogen atoms and the mass densities of non-extreme black holes are chosen to be the probability densities of excited states with no angular momenta. Consequently, it is logical to accept quantization of mean radii of hydrogen atoms as that of black hole horizons. In this way, quantization of total black hole masses is deduced. Furthermore, the quantum hoop conjecture and the Correspondence Principle are discussed.

  17. Theoretical aspects of the stabilization of atomic hydrogen

    International Nuclear Information System (INIS)

    This thesis describes a theoretical study of processes leading to recombination of hydrogen atoms into molecular form. A relaxation process, due to the transition among the lowest two hyperfine levels of atomic hydrogen, turns out to be of fundamental importance for the recombination rate. Models have been formulated to calculate the relaxation rate by means of quantum mechanical scattering theory. For processes in the bulk of the gas the results of an almost exact coupled-channels calculation have been compared with approximate models. In these models first-order approximations are applied, as well as approximations connected with the large distance of closest approach of the colliding hydrogen atoms. The assumptions turned out to be correct to the promille level, except for the so-called high-temperature limit. (Auth.)

  18. Atomic hydrogen on Mars - Measurements at solar minimum

    Science.gov (United States)

    Levine, J. S.; Mcdougal, D. S.; Anderson, D. E., Jr.; Barker, E. S.

    1978-01-01

    The Copernicus Orbiting Astronomical Observatory was used to obtain measurements of Mars Lyman-alpha (1215.671-angstrom) emission at the solar minimum, which has resulted in the first information on atomic hydrogen concentrations in the upper atmosphere of Mars at the solar minimum. The Copernicus measurements, coupled with the Viking in situ measurements of the temperature (170 plus or minus 30 K) of the upper atmosphere of Mars, indicate that the atomic hydrogen number density at the exobase of Mars (250 kilometers) is about 60 times greater than that deduced from Mariner 6 and 7 Lyman-alpha measurements obtained during a period of high solar activity. The Copernicus results are consistent with Hunten's hypothesis of the diffusion-limited escape of atomic hydrogen from Mars.

  19. Time-dependent electron interference prior to ionization in the hydrogen atom and hydrogen molecular ion

    OpenAIRE

    de la Calle Negro, A.; Dundas, D.; Taylor, K. T.

    2014-01-01

    We investigate electron dynamics in the hydrogen atom and the hydrogen molecular ion when exposed to long wavelength laser pulses yet having intensity insufficient to ionize the system. We find that the field is still able to drive the electron, leading to time-dependent interference effects.

  20. Michigan ultra-cold polarized atomic hydrogen jet target

    Science.gov (United States)

    Blinov, B. B.; Gladycheva, S. E.; Kageya, T.; Kantsyrev, D. Yu.; Krisch, A. D.; Luppov, V. G.; Morozov, V. S.; Murray, J. R.; Raymond, R. S.; Borisov, N. S.; Fimushkin, V. V.; Grishin, V. N.; Mysnik, A. I.; Kleppner, D.

    2001-06-01

    To study spin effects in high energy collisions, we are developing an ultra-cold high-density jet target of proton-spin-polarized hydrogen atoms. The target uses a 12 Tesla magnetic field and a 0.3 K separation cell coated with superfluid helium-4 to produce a slow monochromatic electron-spin-polarized atomic hydrogen beam, which is then focused by a superconducting sextupole into the interaction region. In recent tests, we studied a polarized beam of hydrogen atoms focused by the superconducting sextupole into a compression tube detector, which measured the polarized atoms' intensity. The Jet produced, at the detector, a spin-polarized atomic hydrogen beam with a measured intensity of about 2.8.1015 H s-1 and a FWHM area of less than 0.13 cm2. This intensity corresponds to a free jet density of about 1.1012 H cm-3 with a proton polarization of about 50%. When the transition RF unit is installed, we expect a proton polarization higher than 90%. .

  1. ESR and related experiments in spin-polarized atomic hydrogen

    International Nuclear Information System (INIS)

    This thesis deals with some experiments in (gaseous) spin-polarized atomic hydrogen. One uses the expression 'stabilized' atomic hydrogen, meaning that by choosing suitable conditions one can suppress the tendency of atoms to recombine into H2 molecules, such that the lifetime of the atomic state is extended by many orders of magnitude. Research is focused at the study of processes that determine the decay rate of polarized H samples, with the ultimate goal of preparing samples of sufficiently high density and at low enough temperature to observe experimentally the behaviour of the (degenerate) quantum gas. ESR (Electron Spin Resonance) appears to be a very suitable measurement technique to study the properties of polarized H. This work describes the introduction of ESR as detection technique, and the first results of an experiment in polarized H using this technique. (orig.)

  2. On the stability of the hydrogen atom

    International Nuclear Information System (INIS)

    Making reference to the solution of the Schroedinger equation does not give much physical insight into the problem of stability because it is far from obvious how the conclusion follows from the equation. It is pointed out that the common arguments derived from the Heisenberg uncertainty principle are not sufficient to establish the existence of a stable ground state. It is shown how the proof for a lower bound of the hydrogen hamiltonian may be recast into physical terms by introducing an effective localisation potential. (author)

  3. Quantum gases: spin-polarized atomic hydrogen and deuterium

    International Nuclear Information System (INIS)

    Properties of atomic gases, spin-polarized hydrogen and deuterium, are discussed. The underlying ideas required for stabilizing these gases against recombination to the molecular form are presented and experimental techniques are briefly described. The consequences of the presence of a helium surface for Bose Einstein Condensation (BEC) are discussed. It is shown that interactions between atoms on the surface are required to achieve sufficiently high gas phase densities for BEC to occur. (Auth.)

  4. Multiphoton resonance ionization for hydrogen atom in laser field

    International Nuclear Information System (INIS)

    The Schroedinger equation of hydrogen atom in laser field is expanded by Floquet wave and can be solved by the iterative method. The atomic ionization by laser field is a complex eigenvalue problem, which is formed from differential equation and boundary condition. Then the formula of the multiphoton resonance ionization in a linear polarization laser field was obtained and it is compared with the experiment

  5. Gravitational Corrections to Energy-Levels of a Hydrogen Atom

    Institute of Scientific and Technical Information of China (English)

    ZHAO Zhen-Hua; LIU Yu-Xiao; LI Xi-Guo

    2007-01-01

    The first-order perturbations of the energy levels of a hydrogen atom in central internal gravitational field are investigated.The internal gravitational field is produced by the mass of the atomic nucleus.The energy shifts are calculated for the relativistic 1S,2S,2P,3S,3P,3D,4S,and 4P levels with Schwarzschild metric.The calculated results show that the gravitational corrections are sensitive to the total angular momentum quantum number.

  6. Hydrogen atom mechanism of residuum conversion

    International Nuclear Information System (INIS)

    The mechanism of converting Athabaska bitumen to crude oil by heating it in an inert atmosphere (coking), or with hydrogen (hydrocracking), was described. The differences between the two processes were explained, with emphasis on the hydrocracking, a process which prevents coke formation.'Capping' of the carbon radicals and preventing them from undergoing a series of complex reactions which result in the production of coke, is the conventional explanation for the mechanism of hydrocracking. An alternative mechanism, involving the aromatic radicals interacting with the hydrogen to form a cyclohexadienyl radical intermediate, and thereby providing the pathway by which the large condensed aromatic centers can decompose to form gases and distillable liquids, was proposed as a more complete explanation for this complex process. An improved understanding of the mechanism should result in improvements to the process, either in the form of increased yield of desirable products, higher overall process conversion, lower severity or lower pressure. All of these would lead to better process economics. 6 refs., 4 figs

  7. Hydrogen bonding tunes the early stage of hydrogen-atom abstracting reaction.

    Science.gov (United States)

    Yang, Yang; Liu, Lei; Chen, Junsheng; Han, Keli

    2014-09-01

    The spontaneous and collision-assisted hydrogen-atom abstracting reaction (HA) dynamics of triplet benzil are investigated through the combination of transient absorption spectroscopy with TD-DFT calculations. HA dynamics exhibit a remarkable dependence on the hydrogen donor properties. The effects of the triplet-state hydrogen bonding on the reaction dynamics are illustrated. In particular, it is experimentally observed that strengthened triplet-state hydrogen bonding could accelerate the HA, whereas weakened triplet-state hydrogen bonding would postpone the HA. The triplet-state hydrogen bonding has great influences on the early stage of the HA reaction, while the bond dissociation energy of the hydrogen donors determines the subsequent reaction pathways. Protic solvents could sustain longer lifetimes of the excited-state intermediate formed after HA than non-protic solvents by 10 μs. This investigation provides insights into the HA dynamics and guidance to improve the product efficiency of photochemical reactions. PMID:25036436

  8. Determination of atomic hydrogen density in non-thermal hydrogen plasmas via emission actinometry

    Energy Technology Data Exchange (ETDEWEB)

    Wang Weiguo [Laboratory of Plasmas Physical Chemistry, PO Box 288, Dalian University of Technology, Dalian 116024 (China); Xu Yong [Laboratory of Plasmas Physical Chemistry, PO Box 288, Dalian University of Technology, Dalian 116024 (China); Geng Zicai [Laboratory of Plasmas Physical Chemistry, PO Box 288, Dalian University of Technology, Dalian 116024 (China); Liu Zhongwei [Laboratory of Plasmas Physical Chemistry, PO Box 288, Dalian University of Technology, Dalian 116024 (China); Zhu Aimin [Laboratory of Plasmas Physical Chemistry, PO Box 288, Dalian University of Technology, Dalian 116024 (China)

    2007-07-21

    Atomic hydrogen plays an important role in the chemical vapour deposition of diamond and other functional materials. This paper reports the experimental determinations of atomic hydrogen density in dielectric barrier discharge hydrogen plasmas via optical emission spectrometry using Ar as an actinometer. At certain discharge conditions (ac 24 kHz, 28 kV of peak-to-peak voltage), the approximate hydrogen dissociation fractions calculated from the emission intensities with respect to electron temperatures obtained with the Langmuir probe, are decreased from 0.099 to 0.01 as the gas pressure increases from 2 to 4 Torr. The relative H atom mole fractions as a function of discharge parameters (spatial position and gas flow rate) have been investigated. It is shown that the discharge characteristics strongly depend on the spatial position but not on the gas flow rate. The influences of the above operating parameters on the emission intensities have been discussed.

  9. Determination of atomic hydrogen density in non-thermal hydrogen plasmas via emission actinometry

    International Nuclear Information System (INIS)

    Atomic hydrogen plays an important role in the chemical vapour deposition of diamond and other functional materials. This paper reports the experimental determinations of atomic hydrogen density in dielectric barrier discharge hydrogen plasmas via optical emission spectrometry using Ar as an actinometer. At certain discharge conditions (ac 24 kHz, 28 kV of peak-to-peak voltage), the approximate hydrogen dissociation fractions calculated from the emission intensities with respect to electron temperatures obtained with the Langmuir probe, are decreased from 0.099 to 0.01 as the gas pressure increases from 2 to 4 Torr. The relative H atom mole fractions as a function of discharge parameters (spatial position and gas flow rate) have been investigated. It is shown that the discharge characteristics strongly depend on the spatial position but not on the gas flow rate. The influences of the above operating parameters on the emission intensities have been discussed

  10. Force Density Balance inside the Hydrogen Atom

    CERN Document Server

    Himpsel, F J

    2015-01-01

    Motivated by the long-debated question about the internal stability of the electron, the force densities acting on the charge density of the 1s electron in the H atom are investigated. The problem is mapped onto the canonical formalism for a classical Dirac field coupled to the electric field of an external point charge. An explicit calculation shows that the attractive Coulomb force density is balanced exactly at every point in space by the repulsive confinement force density. The latter requires evaluating the divergence of the stress tensor for the 1s solution of the Dirac equation. Such a local force balance goes beyond the global stability criteria that are usually given for the H atom. This concept is extended to the internal stability of any charged particle by investigating the force densities acting on its surrounding vacuum polarization. At large distances one has to consider only the charge density of virtual electrons and positrons, induced by a point charge in the vacuum of quantum electrodynamic...

  11. On elliptic basis of a two-dimensional hydrogen atom

    International Nuclear Information System (INIS)

    An explicit form is found the elliptic basis of a two-dimensional hydrogen atom and elliptic separation constant at large and small values of the product Rsub(ω) (ω=√-2E and R is a free parameter entering into the definition of elliptic coordinates)

  12. The Confined Hydrogen Atom with a Moving Nucleus

    Science.gov (United States)

    Fernandez, Francisco M.

    2010-01-01

    We study the hydrogen atom confined to a spherical box with impenetrable walls but, unlike earlier pedagogical articles on the subject, we assume that the nucleus also moves. We obtain the ground-state energy approximately by means of first-order perturbation theory and show that it is greater than that for the case in which the nucleus is clamped…

  13. Quantum-Classical Connection for Hydrogen Atom-Like Systems

    Science.gov (United States)

    Syam, Debapriyo; Roy, Arup

    2011-01-01

    The Bohr-Sommerfeld quantum theory specifies the rules of quantization for circular and elliptical orbits for a one-electron hydrogen atom-like system. This article illustrates how a formula connecting the principal quantum number "n" and the length of the major axis of an elliptical orbit may be arrived at starting from the quantum…

  14. Modelling spectral properties of non-equilibrium atomic hydrogen plasma

    Science.gov (United States)

    D'Ammando, G.; Pietanza, L. D.; Colonna, G.; Longo, S.; Capitelli, M.

    2010-02-01

    A model to predict the emissivity and absorption coefficient of atomic hydrogen plasma is presented in detail. Non-equilibrium plasma is studied through coupling of the model with a collisional-radiative code for the excited states population as well as with the Boltzmann equation for the electron energy distribution function.

  15. Modelling spectral properties of non-equilibrium atomic hydrogen plasma

    International Nuclear Information System (INIS)

    A model to predict the emissivity and absorption coefficient of atomic hydrogen plasma is presented in detail. Non-equilibrium plasma is studied through coupling of the model with a collisional-radiative code for the excited states population as well as with the Boltzmann equation for the electron energy distribution function.

  16. Doppler-free two-photon spectroscopy on atomic hydrogen

    CERN Document Server

    Niering, M

    1999-01-01

    In the framework of the present thesis the internal structure of the hydrogen atom is studied by means of optical spectroscopic methods. The main interest is thereby devoted to the transition of the 1S ground-state into the metastable 2S-state.

  17. Positron impact ionization of atomic hydrogen at low energies

    Indian Academy of Sciences (India)

    K Chakrabarti

    2001-04-01

    Low energy positron impact ionization of atomic hydrogen is studies theoretically using the hyperspherical partial wave method of Das [1] in constant 12, equal energy sharing geometry. The TDCS reveal considerable differences in physics compared to electron impact ionization under the same geometry.

  18. Variational Perturbation Treatment of the Confined Hydrogen Atom

    Science.gov (United States)

    Montgomery, H. E., Jr.

    2011-01-01

    The Schrodinger equation for the ground state of a hydrogen atom confined at the centre of an impenetrable cavity is treated using variational perturbation theory. Energies calculated from variational perturbation theory are comparable in accuracy to the results from a direct numerical solution. The goal of this exercise is to introduce the…

  19. Concerted hydrogen-atom abstraction in photosynthetic water oxidation.

    Science.gov (United States)

    Westphal, K L; Tommos, C; Cukier, R I; Babcock, G T

    2000-06-01

    Photosystem II evolves oxygen by using water in the unlikely role of a reductant. The absorption of sunlight by chlorophyll produces highly oxidizing equivalents that are filled with electrons stripped from water. This proton-coupled redox chemistry occurs at the oxygen-evolving complex, which contains a tetramanganese cluster, a redox-active tyrosine amino acid hydrogen-bonded to a histidine amino acid, a calcium ion and chloride. Hydrogen-atom abstraction by the tyrosyl radical from water bound to the manganese cluster is now widely held to occur in this process, at least for some of the steps in the catalytic cycle. We discuss kinetic and energetic constraints on the hydrogen-atom abstraction process. PMID:10837268

  20. Density of neutral hydrogen atoms in a microwave hydrogen plasma reactor

    International Nuclear Information System (INIS)

    A nickel fiber optics catalytic probe (FOCP) was used to determine the density of neutral hydrogen atoms in a hydrogen postglow reactor. The reactor was a Pyrex cylinder. Plasma was created in a side quartz tube by a surfatron microwave generator. The H-atom density in the postglow reactor was measured at different output power of the MW generator and different flow of hydrogen through the vacuum system. The H-atom density increased linearly with increasing microwave power, and it did not depend much on the hydrogen flow. At the lowest power tested, i.e. 40 W, the H-atom density was 5x1020 m-3, while at highest power, i.e. 145 W, it was about 2x1021 m-3. The degree of dissociation of hydrogen molecules, on the other hand, was found to be strongly dependent on the hydrogen flow. The lower the flow the higher the dissociation degree was. At the flow of 80 sccm/min the degree of dissociation was between 4% (at 40 W) and 14% (at 145 W), while at 300 sccm/min it dropped to between 1.5% (at 40 W) and 5% (at 145 W). The results were explained taking into account the collision phenomena in ionized gases. (author)

  1. Mesoporous Silica Nanoparticles as an Adsorbent for Preconcentration and Determination of Trace Amount of Nickel in Environmental Samples by Atom Trap Flame Atomic Absorption Spectrometry

    Science.gov (United States)

    Shirkhanloo, H.; Falahnejad, M.; Zavvar Mousavi, H.

    2016-01-01

    A rapid enrichment method based on solid-phase extraction (SPE) has been established for preconcentration and separation of trace Ni(II) ions in water samples prior to their determination by atom trap flame atomic absorption spectrometry. A column filled with bulky NH2-UVM7 was used as the novel adsorbent. Under optimal conditions, the linear range, limit of detection (LOD), and preconcentration factor (PF) were 3-92 μg/L, 0.8 μg/L, and 100, respectively. The validity of the method was checked by the standard reference material.

  2. Electron-impact ionization of atomic hydrogen

    International Nuclear Information System (INIS)

    Since the invention of quantum mechanics, even the simplest example of collisional breakup in a system of charged particles, e- + H -> H+ + e- + e-, has stood as one of the last unsolved fundamental problems in atomic physics. A complete solution requires calculating the energies and directions for a final state in which three charged particles are moving apart. Advances in the formal description of three-body breakup have yet to lead to a viable computational method. Traditional approaches, based on two-body formalisms, have been unable to produce differential cross sections for the three-body final state. Now, by using a mathematical transformation of the Schrodinger equation that makes the final state tractable, a complete solution has finally been achieved, Under this transformation, the scattering wave function can be calculated without imposing explicit scattering boundary conditions. This approach has produced the first triple differential cross sections that agree on an absolute scale with experiment as well as the first ab initio calculations of the single differential cross section

  3. Hydrogen atom adsorption on aluminum icosahedral clusters: A DFT study

    International Nuclear Information System (INIS)

    Graphical abstract: Energy barriers for H atom migrating from the interstitial sites to surface adsorption sites for f.c.c. Al(1 1 1) surface and icosahedral surface. The icosahedral surface lowers the migration barriers of H atom both within the subsurface and between the surface and the subsurface. Research highlights: → Energetic properties of aluminum clusters absorbed with hydrogen atoms were investigated for the 'magic' clusters with icosahedral symmetry based on the first-principles calculation. → The slab model is made for representing the surface of icosahedral clusters by deforming the f.c.c. surface model. → The hydrogen diffusion barriers are calculated for interstitial sites of aluminum clusters and compared to those of bulk aluminum system. → The icosahedral surface lowers the migration barriers to H atoms between the surface and subsurface compared to the f.c.c. surface. - Abstract: Properties of hydrogenated, icosahedral aluminum clusters were investigated using density functional theory in comparison with those of aluminum bulk systems. The most stable site for H adsorption to Al13 was the hollow HCP site. The H binding energy suggests that the top and the bridge configurations are transition states. Results for Al13H were compared with those obtained for two surface models simulating f.c.c. and icosahedral (1 1 1) surfaces. Results show that the H atom interacts weakly with surface of clusters when the cluster size is increased. The migration energy of H atom between neighboring T and O sites becomes smaller for icosahedral subsurface than for either bulk material or the f.c.c. subsurface. A similar relation between the two surface models was found for the migration energy between surface and subsurface sites. These results indicate that the icosahedral surface lowers the migration barriers of H atom both within the subsurface and between the surface and the subsurface.

  4. Carbon dust formation under heavy atomic hydrogen irradiation

    International Nuclear Information System (INIS)

    Dust formation mechanism in plasma-material surface interactions has been investigated by using high pressure inductively coupled plasmas (ICPs), which have a feature of high atomic particle flux (atomic hydrogen flux: ∼1024 m-2s-1, ion flux: ∼1021 m-2s-1). Experiments have been conducted in argon/hydrogen mixture plasma irradiation to graphite targets. In the present experiments, physical sputtering is not expected and the dominant erosion process of graphite target is chemical sputtering by atomic hydrogen irradiation. Carbon dust particles with various shapes have been observed on the graphite target irradiated by argon/hydrogen plasma. It is found that the shapes of the dust particles are strongly related to the target surface temperature, graphite spherical particle when the surface temperature is below ∼1100 K and polyhedral particle like diamond when above ∼1100 K. It is also shown that the carbon dust formation and growth does not choose the surface materials. The number density of dust formed decreases as the plasma input power decreases or the distance between the target and induction coil increases, while the weight loss remains almost the same even though the input power and distance between the target and induction coil are varied. The size of dust particles increases as increasing surface temperature. These experimental results indicate that the dust growth is strongly related to surface temperature. (author)

  5. Studies on the interaction of hydrogen atoms with diamond surface

    International Nuclear Information System (INIS)

    The vibration modes of hydrogen-atom adsorption on the diamond surface were studied with high resolution-electron energy loss spectroscopy. Two main losses were observed at 360 MeV and 160 MeV. They are assigned to the C-H stretch vibrations and the angle-changing deformation vibrations respectively. Replacing H-atom with D-atom, isotopic shifts were observed in the loss spectra. Heating the diamond surface to 900 deg C, all of the loss features disappear, but an inelastic continuous loss-structure was observed. Due to H-atom desorption, the dangling-bonds became horizontal bonds on the diamond surface, resulting in the graphitization of diamond surface. The appearance of the inelastic continuous loss-structure was the characteristic of graphite π-band. The graphitization of the diamond surface was affirmed further by UPS and AES studies

  6. Hydrogen negative ions and collisions of atomic particles

    International Nuclear Information System (INIS)

    This paper will be an overview presenting some of the basic atomic collisions processes (gas phase) which are fundamental to production and destruction of H-(D-). More detailed discussions of the most important processes will be left to other papers at this Symposium, and primarily new results since the 1977 Symposium will be discussed. Recent results provide insight into mechanisms responsible for the high H-(D-) ion fractions in hydrogen gas discharges, and the ion-atom collision processes important for double capture negative ion sources are better understood than in 1977

  7. Laser stripping of hydrogen atoms by direct ionization

    International Nuclear Information System (INIS)

    Direct ionization of hydrogen atoms by laser irradiation is investigated as a potential new scheme to generate proton beams without stripping foils. The time-dependent Schroedinger equation describing the atom-radiation interaction is numerically solved obtaining accurate ionization cross-sections for a broad range of laser wavelengths, durations and energies. Parameters are identified where the Doppler frequency up-shift of radiation colliding with relativistic particles can lead to efficient ionization over large volumes and broad bandwidths using currently available lasers

  8. Atomic hydrogen in the Orion star-forming region

    International Nuclear Information System (INIS)

    A large-scale survey of atomic hydrogen in Orion reveals low-density material with a total mass comparable to that in dense molecular clouds. The atomic gas is sufficiently dense that it can shield the molecular material from photodissociative radiation and provide a pressure link to the low-density intercloud medium. An excess of H I emission comes from photodissociation fronts near the bright stars and from a giant shell in the Orion Belt region. This shell may have caused the apparent bifurcation between the Orion A and B clouds, and the associated pressures may have induced peculiar motions and star formation in NGC 2023 and 2024. 49 refs

  9. Arbitrary excitation of atomic hydrogen at high energies

    International Nuclear Information System (INIS)

    Because of the growing need of excitation cross-section data of atomic hydrogen by fully stripped heavy ions for the preparation of an atomic database for neutral-beam penetration in large tokamaks, we have calculated these data in the framework of the first-order Born approximation for n≤20 in the energy range of 0.1 to 1.5 MeV/amu. The present computed results are found to be in agreement with the existing observed results. From the present calculation it also appears that the contribution from subshells characterized by l>3 is always less than 2%

  10. Unparticle contribution to the hydrogen atom ground state energy

    Science.gov (United States)

    Wondrak, Michael F.; Nicolini, Piero; Bleicher, Marcus

    2016-08-01

    In the present work we study the effect of unparticle modified static potentials on the energy levels of the hydrogen atom. By using Rayleigh-Schrödinger perturbation theory, we obtain the energy shift of the ground state and compare it with experimental data. Bounds on the unparticle energy scale ΛU as a function of the scaling dimension dU and the coupling constant λ are derived. We show that there exists a parameter region where bounds on ΛU are stringent, signaling that unparticles could be tested in atomic physics experiments.

  11. The FILTEX/HERMES polarized hydrogen atomic beam source

    International Nuclear Information System (INIS)

    The FILTEX/HERMES atomic beam source (ABS) for polarized hydrogen is described. Recent improvements concern mainly the optimization of the beam forming system and a new design of the sextupole magnet system. For a precise measurement (error 5%) of the output flow a calibrated compression tube was installed. The output flow of 0.81x1017 H atoms per second in two hyperfine substates was constant within 2% in a long-term measurement over 16 h. At the FILTEX test experiment, the target density in the storage cell fed by the ABS was constant within the experimental error of 4% over a period of four months. (orig.)

  12. Charge exchange between hydrogen atoms and fully stripped heavy ions

    International Nuclear Information System (INIS)

    Charge exchange between multicharged ions and background atomic and molecular gases represents one of the limitations to the attainment of high charge states in heavy ion sources, particularly containment sources. An attempt is made to study systematically a particularly simple but in many respects representative class of such reactions, namely charge transfer between atomic hydrogen and fully stripped heavy ions. Approximate cross sections for these processes in the low keV range of collision energies were obtained using a multistate Landau--Zener method. The energy and Z dependences of the cross sections are discussed

  13. A New Pseudospectral Method for Calculations of Hydrogen Atom in Arbitrary External Fields

    Institute of Scientific and Technical Information of China (English)

    QIAO Hao-Xue; LI Bai-Wen1

    2002-01-01

    A new pseudospectral method was introduced to calculate wavefunctions and energy levels of hydrogen atom in arbitrary potential. Some results of hydrogen atom in uniform magnetic fields were presented, high accuracy of results was obtained with simple calculations, and our calculations show very fast convergence. It suggests a new methodfor calculations of hydrogen atom in external fields.

  14. Heat capacity measurements of atoms and molecules adsorbed on evaporated metal films

    International Nuclear Information System (INIS)

    Investigations of the properties of absorbed monolayers have received great experimental and theoretical attention recently, both because of the importance of surface processes in practical applications such as catalysis, and the importance of such systems to the understanding of the fundamentals of thermodynamics in two dimensions. We have adapted the composite bolometer technology to the construction of microcalorimeters. For these calorimeters, the adsorption substrate is an evaporated film deposited on one surface of an optically polished sapphire wafer. This approach has allowed us to make the first measurements of the heat capacity of submonolayer films of 4He adsorbed on metallic films. In contrast to measurements of 4He adsorbed on all other insulating substrates, we have shown that 4He on silver films occupies a two-dimensional gas phase over a broad range of coverages and temperatures. Our apparatus has been used to study the heat capacity of Indium flakes. CO multilayers, 4He adsorbed on sapphire and on Ag films and H2 adsorbed on Ag films. The results are compared with appropriate theories. 68 refs., 19 figs

  15. Heat capacity measurements of atoms and molecules adsorbed on evaporated metal films

    Energy Technology Data Exchange (ETDEWEB)

    Kenny, T.W.

    1989-05-01

    Investigations of the properties of absorbed monolayers have received great experimental and theoretical attention recently, both because of the importance of surface processes in practical applications such as catalysis, and the importance of such systems to the understanding of the fundamentals of thermodynamics in two dimensions. We have adapted the composite bolometer technology to the construction of microcalorimeters. For these calorimeters, the adsorption substrate is an evaporated film deposited on one surface of an optically polished sapphire wafer. This approach has allowed us to make the first measurements of the heat capacity of submonolayer films of /sup 4/He adsorbed on metallic films. In contrast to measurements of /sup 4/He adsorbed on all other insulating substrates, we have shown that /sup 4/He on silver films occupies a two-dimensional gas phase over a broad range of coverages and temperatures. Our apparatus has been used to study the heat capacity of Indium flakes. CO multilayers, /sup 4/He adsorbed on sapphire and on Ag films and H/sub 2/ adsorbed on Ag films. The results are compared with appropriate theories. 68 refs., 19 figs.

  16. A First Principles study on Boron-doped Graphene decorated by Ni-Ti-Mg atoms for Enhanced Hydrogen Storage Performance

    Science.gov (United States)

    Nachimuthu, Santhanamoorthi; Lai, Po-Jung; Leggesse, Ermias Girma; Jiang, Jyh-Chiang

    2015-11-01

    We proposed a new solid state material for hydrogen storage, which consists of a combination of both transition and alkaline earth metal atoms decorating a boron-doped graphene surface. Hydrogen adsorption and desorption on this material was investigated using density functional theory calculations. We find that the diffusion barriers for H atom migration and desorption energies are lower than for the previously designed mediums and the proposed medium can reach the gravimetric capacity of ~6.5 wt % hydrogen, which is much higher than the DOE target for the year 2015. Molecular Dynamics simulations show that metal atoms are stably adsorbed on the B doped graphene surface without clustering, which will enhance the hydrogen storage capacity.

  17. A discrete variable representation for electron-hydrogen atom scattering

    Energy Technology Data Exchange (ETDEWEB)

    Gaucher, L.F.

    1994-08-01

    A discrete variable representation (DVR) suitable for treating the quantum scattering of a low energy electron from a hydrogen atom is presented. The benefits of DVR techniques (e.g. the removal of the requirement of calculating multidimensional potential energy matrix elements and the availability of iterative sparse matrix diagonalization/inversion algorithms) have for many years been applied successfully to studies of quantum molecular scattering. Unfortunately, the presence of a Coulomb singularity at the electrically unshielded center of a hydrogen atom requires high radial grid point densities in this region of the scattering coordinate, while the presence of finite kinetic energy in the asymptotic scattering electron also requires a sufficiently large radial grid point density at moderate distances from the nucleus. The constraints imposed by these two length scales have made application of current DVR methods to this scattering event difficult.

  18. Electron capture in collisions of S4+ with atomic hydrogen

    International Nuclear Information System (INIS)

    Charge transfer processes due to collisions of ground state S4+(3s21S) ions with atomic hydrogen are investigated for energies between 1 meV u-1 and 10 MeV u-1 using the quantum mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling, classical trajectory Monte Carlo (CTMC) and continuum distorted wave methods. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. A number of variants of the CTMC approach were explored, including different momentum and radial distributions for the initial state, as well as effective charge and quantum-defect models to determine the corresponding quantum state after capture into final partially stripped S3+ excited classical states. Hydrogen target isotope effects are explored and rate coefficients for temperatures between 100 and 106 K are also presented. (author)

  19. A discrete variable representation for electron-hydrogen atom scattering

    International Nuclear Information System (INIS)

    A discrete variable representation (DVR) suitable for treating the quantum scattering of a low energy electron from a hydrogen atom is presented. The benefits of DVR techniques (e.g. the removal of the requirement of calculating multidimensional potential energy matrix elements and the availability of iterative sparse matrix diagonalization/inversion algorithms) have for many years been applied successfully to studies of quantum molecular scattering. Unfortunately, the presence of a Coulomb singularity at the electrically unshielded center of a hydrogen atom requires high radial grid point densities in this region of the scattering coordinate, while the presence of finite kinetic energy in the asymptotic scattering electron also requires a sufficiently large radial grid point density at moderate distances from the nucleus. The constraints imposed by these two length scales have made application of current DVR methods to this scattering event difficult

  20. Investigation of the high-order harmonic generation and ionization of model hydrogen atom and real hydrogen atom in intense laser field

    International Nuclear Information System (INIS)

    Solving time-dependent Schroedinger equation numerically, we investigate the high-order harmonic generation and ionization probability of one dimensional, two dimensional and three dimensional hydrogen atom exposed to intense laser field. In the tunneling ionization regime, our results show that the HHG plateau features and cutoff positions of model hydrogen atoms are well agreement with those of real hydrogen atom, and the trend of changing of the ionization probabilities with time is similar, but the values of ionization probabilities for model atoms are different from ones for three dimensional hydrogen atom. We explain the reason for the difference of ionization probabilities between model atoms and real hydrogen atom according to the semiclassical three-step model. (author)

  1. Identification of new, well-populated amino-acid sidechain rotamers involving hydroxyl-hydrogen atoms and sulfhydryl-hydrogen atoms

    OpenAIRE

    Ho, Bosco K.; Agard, David A.

    2008-01-01

    Background An important element in homology modeling is the use of rotamers to parameterize the sidechain conformation. Despite the many libraries of sidechain rotamers that have been developed, a number of rotamers have been overlooked, due to the fact that they involve hydrogen atoms. Results We identify new, well-populated rotamers that involve the hydroxyl-hydrogen atoms of Ser, Thr and Tyr, and the sulfhydryl-hydrogen atom of Cys, using high-resolution crystal structures (

  2. Identification of new, well-populated amino-acid sidechain rotamers involving hydroxyl-hydrogen atoms and sulfhydryl-hydrogen atoms

    OpenAIRE

    Agard David A; Ho Bosco K

    2008-01-01

    Abstract Background An important element in homology modeling is the use of rotamers to parameterize the sidechain conformation. Despite the many libraries of sidechain rotamers that have been developed, a number of rotamers have been overlooked, due to the fact that they involve hydrogen atoms. Results We identify new, well-populated rotamers that involve the hydroxyl-hydrogen atoms of Ser, Thr and Tyr, and the sulfhydryl-hydrogen atom of Cys, using high-resolution crystal structures (

  3. Variable scaling method and Stark effect in hydrogen atom

    International Nuclear Information System (INIS)

    By relating the Stark effect problem in hydrogen-like atoms to that of the spherical anharmonic oscillator we have found simple formulas for energy eigenvalues for the Stark effect. Matrix elements have been calculated using 0(2,1) algebra technique after Armstrong and then the variable scaling method has been used to find optimal solutions. Our numerical results are compared with those of Hioe and Yoo and also with the results obtained by Lanczos. (author)

  4. Phase Space Structures Explain Hydrogen Atom Roaming in Formaldehyde Decomposition

    OpenAIRE

    Mauguiere, Frederic A L; Collins, Peter R C; Kramer, Zeb C.; Carpenter, Barry K.; Ezra, Gregory S.; Farantos, Stavros; Wiggins, Stephen R

    2015-01-01

    We re-examine the prototypical roaming reaction—hydrogen atom roaming in formaldehyde decomposition—from a phase space perspective. Specifically, we address the question “why do trajectories roam, rather than dissociate through the radical channel?” We describe and compute the phase space structures that define and control all possible reactive events for this reaction, as well as provide a dynamically exact description of the roaming region in phase space. Using these phase space constructs,...

  5. Relativistic Ionization of Hydrogen Atoms by Positron Impact

    OpenAIRE

    Amal Chahboune; Bouzid Manaut; Elmostafa Hrour; Souad Taj

    2016-01-01

    Relativistic triple differential cross-sections (TDCS) for ionization of hydrogen atoms by positron impact have been calculated in the symmetric coplanar geometry. We have used Dirac wave functions to describe free electron’s and positron’s sates. The relativistic formalism is examined by taking the non relativistic limit. Present results are compared with those for the corresponding electron-impact case. In the first Born approximation, we found that the TDCS for positron impact ionization e...

  6. Interaction of atomic hydrogen with charcoal at 77 K

    International Nuclear Information System (INIS)

    Full text: When the inner surface of the ITER pumping duct is covered with a thin αN-tilde:H film, the hydrogen recombination coefficient can be reduced. In this case, atomic hydrogen can reach the cryopump region and interact with charcoal cryosorbent. The interaction of thermal hydrogen molecules and atoms with charcoal has been analyzed by sorption measurements and TDS at 77 K. A stream quartz reactor with H2 RF discharge was used for the production of H atoms. The ratio of H and H2 in mixture in the afterglow zone was 1/10000. After exposure in H/H2 mixture the tube section with charcoal was warmed up to 300 K. In reference experiments the same sample of charcoal was exposed successively in H2 and CH4. After sample exposure in H/H2 mixture, the TD peak shifted to higher temperatures from 125 K (peak temperature after exposure in H2) to 150 K. The high temperature shoulder of this peak coincided with the temperature of methane release. The wide spectrum of heavy hydrocarbons formed at 77 K was registered by mass-spectrometry at charcoal heating up to 700 K. The specific adsorption volume of charcoal measured by N2 adsorption at 77 K decreased by 10-15%. (author)

  7. Interaction of atomic hydrogen with charcoal at 77 K

    International Nuclear Information System (INIS)

    Charcoal is a working material of sorption cryopumps in the ITER project. The interaction of thermal hydrogen molecules and atoms with charcoal has been analyzed by TDS (77-300 K) and sorption measurements at 77 K. A stream quartz reactor with an H2 RF discharge was used for the production of H atoms. The ratio of H and H2 in the gas mixture in the afterglow zone was ∼10-4, hydrogen flow and inlet pressure were 6.9 sccm and 30 Pa, respectively. After exposure in the H/H2 mixture during 1 hour the marked change in the shape of the TD spectra and decrease of the charcoal sorption capacity for hydrogen and nitrogen were detected. A wide spectrum of hydrocarbon fragments formed at 77 K was registered by mass-spectrometry at charcoal heating up to 700 K. The specific adsorption volume of charcoal, which was measured by N2 adsorption at 77 K, decreased directly as amount of H atoms passed through the section with charcoal. (author)

  8. Muonium as a probe of hydrogen-atom reactions

    International Nuclear Information System (INIS)

    Muonium is a light isotope of hydrogen and can be used as a tracer substitute for hydrogen to investigate liquid-phase hydrogen-atom reactions not amenable to study by more conventional means. The residual polarization method of muon spin rotation is illustrated by an investigation of the reaction of muonium with sodium thiosulphate in aqueous solution. The rate constant has been determined directly from measurements of muonium decay rates in very dilute solutions, ksub(M) =(1.5 +-0.4) x 1010 dm3 mol-1 s-1. Possible reaction mechanisms have been explored by analysis of the field and concentration dependence of the diamagnetic signal amplitude in concentrated solutions. The conclusion is that hydrogen atoms react with thiosulphate, probably first forming a radical adduct HSSO32- which decomposes in 1 ns or less to give HS- + SO3-, or possibly H+ + .S- + SO32-. The consequences of time-dependent rate constants on the residual-polarization analysis are discussed in an appendix. (author)

  9. The atomic hydrogen cloud in the saturnian system

    Science.gov (United States)

    Tseng, W.-L.; Johnson, R. E.; Ip, W.-H.

    2013-09-01

    The importance of Titan's H torus shaped by solar radiation pressure and of hydrogen atoms flowing out of Saturn's atmosphere in forming the broad hydrogen cloud in Saturn's magnetosphere is still debated. Since the Saturnian system also contains a water product torus which originates from the Enceladus plumes, the icy ring particles, and the inner icy satellites, as well as Titan's H2 torus, we have carried out a global investigation of the atomic hydrogen cloud taking into account all sources. We show that the velocity and angle distributions of the hot H ejected from Saturn's atmosphere following electron-impact dissociation of H2 are modified by collisions with the ambient atmospheric H2 and H. This in turn affects the morphology of the escaping hydrogen from Saturn, as does the morphology of the ionospheric electron distribution. Although an exact agreement with the Cassini observations is not obtained, our simulations show that H directly escaping from Titan is the dominant contributor in the outer magnetosphere. Of the total number of H observed by Cassini from 1 to 5RS, ∼5.7×1034, our simulations suggest ∼20% is from dissociation in the Enceladus torus, ∼5-10% is from dissociation of H2 in the atmosphere of the main rings, and ∼50% is from Titan's H torus, implying that ∼20% comes from Saturn atmosphere.

  10. Action of Mercaptan and Disulfide in Hydrogen Atom Exchange Reactions

    International Nuclear Information System (INIS)

    Free- radical, photochemical, and high-energy radiation-induced reactions may be catalysed or inhibited by rapid hydrogen atom exchange reactions of mercaptans and disulfides. The radical-induced, light-initiated, and benzophenone-sensitized decarbonylations of aldehydes are catalysed by mercaptans. The chain-propagating hydrogen transfer reaction, R' + RCH = O -> RH + RC = O , is made more rapid by a similar sequence of hydrogen atom transfers involving the sulfur compound: R' + C6H5CH2SH -> RH + C6H5CH2S'; C6H5CH2S + RCH = 0 -> C6H5CH2SH + RC = 0. The photoreduction of benzophenone in 2-propanol leads to benzpinacol by a non-chain reaction via the radicals (C6H5)2C-OH and (CH3)2COH. The reaction is retarded and inhibited by mercaptan and disulfide, which reconvert the radicals to the starting materials by rapid hydrogen transfer reactions and are themselves regenerated in their alternate valence states, each molecule of sulfur compound negating the chemical consequences of many quanta: (C6H5)2C-OH + AS' -> (C6H5)2C = O + ASH; (CH3)2C-OH + ASH -> (CH3)2C = 0 + AS'. Proof of the mechanism is found in: equilibration of initially present mercaptan or disulfide during inhibition; in racemization of optically active alcohol during inhibition; in deuterium exchange during inhibition. Similar inhibition is seen when only one intermediate radical is formed, as in the benzophenone- benzhydrol and acetophenone-α-methyl-benzyl alcohol systems. Inhibition by sulfur compounds, by the same mechanism, is found in the 60Co γ-ray induced conversion of benzophenone to benzpinacol; naphthalene has no protecting effect on benzophenone in the 60Co system, while quenching the photochemical reaction. The protection by sulfur compounds of solutes against radiation damage thus results from hydrogen atom transfer reactions. The photoreduction of benzophenone in an ether is also inhibited by the sulfur compounds, by hydrogen atom transfer reactions. A mechanism exists in this system

  11. Possible Coexistence of Antihydrogen with Hydrogen, Deuterium and Tritium Atoms

    CERN Document Server

    Abdel-Raouf, Mohamed Assad

    2007-01-01

    Recent productions of large numbers of cold antiprotons as well as the formation of antihydrogens at CERN and Fermilab have raised basic questions about possible coexistence of matter and antimatter in nature. In the present work, previous mathematical considerations are revisited which support the possible coexistence of Antihydrogen with Hydrogen, Deuterium and Tritium atoms. In particular, the main objective of the present work is to present computational treatments which confirm the possible formation of these quasi molecules in laboratory. These treatments are based on a nonadiabatic picture of the system in which generalized basis functions are adjusted within the framework of Rayleigh-Ritz' variational method. Thus, the Born-Oppenheimer adiabatic picture of the system, which implies the formation of exotic molecules composed explicitly of fixed quasi heavy atoms (containing at least two leptons, e.g. protonium) and quasi light atoms (e.g. positronium), is ruled out in the present work. In other words, ...

  12. The long-range interaction of relativistic hydrogen atoms

    International Nuclear Information System (INIS)

    A treatment is given of long-range interatomic forces that exhibits the following features: (a) the result is valid both at small separations and in the retarded (long range) regime, (b) all atomic multipole moments are taken into account and (c) the treatment includes relativistic effects up to any desired order. The third requirement can be met for hydrogen atoms of which electrons are described by the relativistic Dirac theory. The interaction energy of two such atoms is broken up in a retarded dispersion energy and a nonretarded induction energy using a multipole expansion in the spherical-tensor formalism which contain orbital and spin contributions. Fourth order perturbation theory is used, and special attention is paid to the asymptotic behavior of the dispersion energy at very large interatomic separations. Finally, semi and nonrelativistic approximations are discussed

  13. THE DYNAMICS OF HYDROGEN ATOM ABSTRACTION FROM POLYATOMIC MOLECULES.

    Energy Technology Data Exchange (ETDEWEB)

    LIU,X.; SUITS,A.G.

    2002-11-21

    The hydrogen atom abstraction reaction is an important fundamental process that is extensively involved in atmospheric and combustion chemistry. The practical significance of this type of reaction with polyatomic hydrocarbons is manifest, which has led to many kinetics studies. The detailed understanding of these reactions requires corresponding dynamics studies. However, in comparison to the A + HX {radical} AH + X reactions, the study of the dynamics of A + HR {yields} AH + R reactions is much more difficult, both experimentally and theoretically (here and in the following, A stands for an atom, X stands for a halogen atom, and R stands for a polyatomic hydrocarbon radical). The complication stems from the structured R, in contrast to the structureless X. First of all, there are many internal degrees of freedom in R that can participate in the reaction. In addition, there are different carbon sites from which an H atom can be abstracted, and the dynamics are correspondingly different; there are also multiple identical carbon sites in HR and in the picture of a local reaction, there exist competitions between neighboring H atoms, and so on. Despite this complexity, there have been continuing efforts to obtain insight into the dynamics of these reactions. In this chapter, some examples are presented, including the reactions of ground state H, Cl, and O atoms, with particular focus on our recent work using imaging to obtain the differential cross sections for these reactions.

  14. Hydrogen atom density in narrow-gap microwave hydrogen plasma determined by calorimetry

    Science.gov (United States)

    Yamada, Takahiro; Ohmi, Hiromasa; Kakiuchi, Hiroaki; Yasutake, Kiyoshi

    2016-02-01

    The density of hydrogen (H) atoms in the narrow-gap microwave hydrogen plasma generated under high-pressure conditions is expected to be very high because of the high input power density of the order of 104 W/cm3. For measuring the H atom density in such a high-pressure and high-density plasma, power-balance calorimetry is suited since a sufficient signal to noise ratio is expected. In this study, H atom density in the narrow-gap microwave hydrogen plasma has been determined by the power-balance calorimetry. The effective input power to the plasma is balanced with the sum of the powers related to the out-going energy per unit time from the plasma region via heat conduction, outflow of high-energy particles, and radiation. These powers can be estimated by simple temperature measurements using thermocouples and optical emission spectroscopy. From the power-balance data, the dissociation fraction of H2 molecules is determined, and the obtained maximum H atom density is (1.3 ± 0.2) × 1018 cm-3. It is found that the H atom density increases monotonically with increasing the energy invested per one H2 molecule within a constant plasma volume.

  15. Negative hydrogen ion conversion into atoms in a plasma hydrogen target

    International Nuclear Information System (INIS)

    To verufy the feasibility of economic hydrogen plasma target and its efficiency a hydrogen plasma target for the conversion of a beam of negative ions of hydrogen isotopes to atoms has been developed and investigated experimentally. Jet of hydrogen or deuterium plasma of 1.5 m total length and 0.8 m length of a target part had approximately 4 cm in diameter. Plasma of 1013 cm-3 density and 5-6 eV electron temperature was generated at source discharge power of tens of kW at 1.5 ms pulse duration. H- ion beam of 0.3 ms pulse duration and 500 keV energy at the Van de Graaf accelerator outlet was analyzed by a magnet and collimated with a diaphragm having 0.5-1 cm aperture installed along one axis with the plasma target solenoid. After passing the target the beam was separated in a magnetic field of a bend solenoid part into three beams: H-, H0 and H+. Each beam was passed a lavsan stripping film of 3500 A thickness and in the form of a proton beam was received by the Faradey cylinder. An experimental value of atom yield is equal to 84.5+-0.5% at 500 keV H- ion energy and for a target thickness nsub(e)L=2x1015 cm-2. It is established that the plasma jet not only well screens itself from an external flow of nonionized gas but also pumps out it ionizing and carrying out to a receiving volume. A sufficiently high value of the conversion ratio of high-energy negative hydrogen ions to atoms as well as high screening and pumping out properties of the hydrogen plasma target permits to hope for its successful application in injectors of high-energy atoms

  16. Scanning electrochemical microscopy: surface interrogation of adsorbed hydrogen and the open circuit catalytic decomposition of formic acid at platinum.

    Science.gov (United States)

    Rodríguez-López, Joaquín; Bard, Allen J

    2010-04-14

    The surface interrogation mode of scanning electrochemical microscopy (SECM) is extended to the in situ quantification of adsorbed hydrogen, H(ads), at polycrystalline platinum. The methodology consists of the production, at an interrogator electrode, of an oxidized species that is able to react with H(ads) on the Pt surface and report the amounts of this adsorbate through the SECM feedback response. The technique is validated by comparison to the electrochemical underpotential deposition (UPD) of hydrogen on Pt. We include an evaluation of electrochemical mediators for their use as oxidizing reporters for adsorbed species at platinum; a notable finding is the ability of tetramethyl-p-phenylenediamine (TMPD) to oxidize (interrogate) H(ads) on Pt at low pH (0.5 M H(2)SO(4) or 1 M HClO(4)) and with minimal background effects. As a case study, the decomposition of formic acid (HCOOH) in acidic media at open circuit on Pt was investigated. Our results suggest that formic acid decomposes at the surface of unbiased Pt through a dehydrogenation route to yield H(ads) at the Pt surface. The amount of H(ads) depended on the open circuit potential (OCP) of the Pt electrode at the time of interrogation; at a fixed concentration of HCOOH, a more negative OCP yielded larger amounts of H(ads) until reaching a coulomb limiting coverage close to 1 UPD monolayer of H(ads). The introduction of oxygen into the cell shifted the OCP to more positive potentials and reduced the quantified H(ads); furthermore, the system was shown to be chemically reversible, as several interrogations could be run consecutively and reproducibly regardless of the path taken to reach a given OCP. PMID:20225806

  17. The role of atomic hydrogen and hydrogen-induced martensites in hydrogen embrittlement of type 304L stainless steel

    Institute of Scientific and Technical Information of China (English)

    潘川; 褚武扬; 李正邦; 梁东图; 宿彦京; 乔利杰

    2002-01-01

    The role of atomic hydrogen and hydrogen-induced martensites in hydrogen embrittlement in slow strain rate tensile tests and hydrogen-induced delayed cracking (HIC) in sustained load tests for type 304 L stainless steel was quantitatively studied.The results indicated that hydrogen-induced martensites formed when hydrogen concentration C0 exceeded 30 ppm,and increased with an increase in C0,i.e.M(vol%)=62-82.5exp(-C0/102).The relative plasticity loss caused by the martensites increased linearly with increasing amount of the martensites,i.e.Iδ(M),%=0.45M(vol %)=27.9-37.1 exp(-C0/102).The plasticity loss caused by atomic hydrogen Iδ(H) increased with an increase in C0 and reached a saturation value Iδ(H)max=40% when C0>100 ppm.Iδ(H) decreased with an increase in strain rate ,i.e.Iδ(H),%=-21.9-9.9,and was zero when ≥c=0.032/s.HIC under sustained load was due to atomic hydrogen,and the threshold stress intensity for HIC decreased linearly with lnC0,i.e.KIH(Mpam1/2)=91.7-10.1 lnC0(ppm).The fracture surface of HIC was dimple if KI was high or/and C0 was low,otherwise it was quasi-cleavage.The boundary line between ductile and brittle fracture surface was KI-54+25exp(-C0/153)=0.``

  18. Changes in the morphology of interstellar ice analogues after hydrogen atom exposure

    CERN Document Server

    Accolla, Mario; Dulieu, François; Manicò, Giulio; Chaabouni, Henda; Matar, Elie; Mokrane, Hakima; Lemaire, Jean Louis; Pirronello, Valerio

    2010-01-01

    The morphology of water ice in the interstellar medium is still an open question. Although accretion of gaseous water could not be the only possible origin of the observed icy mantles covering dust grains in cold molecular clouds, it is well known that water accreted from the gas phase on surfaces kept at 10 K forms ice films that exhibit a very high porosity. It is also known that in the dark clouds H2 formation occurs on the icy surface of dust grains and that part of the energy (4.48 eV) released when adsorbed atoms react to form H2 is deposited in the ice. The experimental study described in the present work focuses on how relevant changes of the ice morphology result from atomic hydrogen exposure and subsequent recombination. Using the temperature-programmed desorption (TPD) technique and a method of inversion analysis of TPD spectra, we show that there is an exponential decrease in the porosity of the amorphous water ice sample following D-atom irradiation. This decrease is inversely proportional to the...

  19. Evaluation of Hydrogen Isotope Exchange Methodology on Adsorbents for Tritium Removal

    International Nuclear Information System (INIS)

    The Savannah River National Laboratory has demonstrated a potential process that can be used to remove tritium from tritiated water using Pt-catalyzed molecular sieves. The process is an elemental isotope exchange process in which H2 (when flowed through the molecular sieves) will exchange with the adsorbed water, D2O, leaving H2O adsorbed on the molecular sieves. Various formulations of catalyzed molecular sieve material were prepared using two different techniques, Pt-implantation and Pt-ion exchange. This technology has been demonstrated for a protium (H) and deuterium (D) system, but can also be used for the removal of tritium from contaminated water (T2O, HTO, and DTO) using D2 (or H2)

  20. Evaluation of hydrogen isotope exchange methodology on adsorbents for tritium removal

    International Nuclear Information System (INIS)

    The Savannah River National Laboratory has demonstrated a potential process that can be used to remove tritium from tritiated water using Pt-catalyzed molecular sieves. The process is an elemental isotope exchange process in which H2 (when flowed through the molecular sieves) will exchange with the adsorbed water, D2O, leaving H2O adsorbed on the molecular sieves. Various formulations of catalyzed molecular sieve material were prepared using two different techniques, Pt-implantation and Pt-ion exchange. This technology has been demonstrated for a protium (H) and deuterium (D) system, but can also be used for the removal of tritium from contaminated water (T2O, HTO, and DTO) using D2 (or H2). (authors)

  1. Absorption spectrum of very low pressure atomic hydrogen

    CERN Document Server

    Moret-Bailly, Jacques

    2015-01-01

    Spectra of quasars result primarily from interactions of natural light with atomic hydrogen. A visible absorption of a sharp and saturated spectral line in a gas requires a low pressure, so a long path without blushing as a cosmological redshift. Burbidge and Karlsson observed that redshifts of quasars result from fundamental redshifts, written 3K and 4K, that cause a shift of absorbed beta and gamma lines of H to alpha gas line. Thus absorbed spectrum is shifted until an absorbed line overlaps with Lyman alpha line of gas: redshift only occurs if an alpha absorption pumps atoms to 2P state. Thus, space is divided into spherical shells centered on the quasar, containing or not 2P atoms. Neglecting collisional de-excitations in absorbing shells, more and more atoms are excited until amplification of a beam having a long path in a shell, thus perpendicular to the observed ray, is large enough for a superradiant flash at alpha frequency. Energy is provided by atoms and observed ray, absorbing a line at local Lym...

  2. Atomic scattering from an adsorbed monolayer solid with a helium beam that penetrates to the substrate

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Bruch, L.W.; Dammann, Bernd

    2013-01-01

    Diffraction and one-phonon inelastic scattering of a thermal energy helium atomic beam are evaluated in the situation that the target monolayer lattice is so dilated that the atomic beam penetrates to the interlayer region between the monolayer and the substrate. The scattering is simulated by...

  3. Photoionization of Rydberg hydrogen atom in a magnetic field

    International Nuclear Information System (INIS)

    Highlights: • The ionization of Rydberg hydrogen atom in a magnetic field has been studied. • Oscillatory structures appear in the electron probability density distributions. • This study can guide the experimental research on the photoionization microscopy. - Abstract: The ionization of Rydberg hydrogen atom in a magnetic field has been studied on the basis of a semiclassical analysis of photoionization microscopy. The photoionization microscopy interference patterns of the photoelectron probability density distribution on a given detector plane are calculated at different scaled energies. We find that due to the interference effect of different types of electron trajectories arrived at a given point on the detector plane, oscillatory structures appear in the electron probability density distributions. The oscillatory structure of the interference pattern, which contains the spatial component of the electronic wave function, evolves sensitively on the scaled energy, through which we gain a deep understanding on the probability density distribution of the electron wave function. This study provides some reference values for the future experiment research on the photoionization microscopy of the Rydberg atom in the presence of magnetic field

  4. Drift diffusion model of hydrogen atoms for hydrogen embrittlement in polycrystalline Ni3Al

    International Nuclear Information System (INIS)

    It is well known that single crystals of Ni3Al are ductile, whereas polycrystalline Ni3Al has very low ductility at room temperature due to the intrinsic brittleness of its grain boundaries, which results in premature intergranular fracture. Since Aoki and Izumi found that adding a small amount of boron to polycrystalline Ni3Al could suppress intergranular fracture and improve its ambient temperature ductility dramatically, many studies have been carried out on the effects of boron on the structure and chemical composition of grain boundaries in polycrystalline Ni3Al. At present, there have been several explanations for the beneficial effect of boron, but its origin has not yet been clearly established. Recently, environmental embrittlement of grain boundaries has been observed in polycrystalline Ni3Al with and without boron in air involving moisture and in hydrogen gas. The initiation of intergranular crack in polycrystalline Ni3Al relates to the local stress concentration induced by a piled up of edge super dislocation [111] at grain boundary, while hydrogen atoms in the Ni3Al superlattice would diffuse toward the end of the edge super dislocation pile-up under the action of the local stress concentration. Considering the relationships of intergranular crack initiation with both of the edge super dislocation pile-up at the grain boundary and the drift diffusion of hydrogen atoms in the superlattice toward the grain boundary, a drift diffusion model of hydrogen atoms for hydrogen embrittlement in polycrystalline Ni3Al is proposed to explain the effects of boron content, grain size in polycrystalline Ni3Al and test environment, tensile rate as well as test temperature on the degree of hydrogen embrittlement in polycrystalline Ni3Al

  5. The EAGLE simulations: atomic hydrogen associated with galaxies

    CERN Document Server

    Crain, Robert A; Lagos, Claudia del P; Rahmati, Alireza; Schaye, Joop; McCarthy, Ian G; Marasco, Antonino; Bower, Richard G; Schaller, Matthieu; Theuns, Tom; van der Hulst, Thijs

    2016-01-01

    We examine the properties of atomic hydrogen (HI) associated with galaxies in the EAGLE simulations of galaxy formation. EAGLE's feedback parameters were calibrated to reproduce the stellar mass function and galaxy sizes at $z=0.1$, and we assess whether this calibration also yields realistic HI properties. We estimate the self-shielding density with a fitting function calibrated using radiation transport simulations, and correct for molecular hydrogen with empirical or theoretical relations. The `standard-resolution' simulations systematically underestimate HI column densities, leading to an HI deficiency in low-mass ($M_\\star < 10^{10}M_\\odot$) galaxies and poor reproduction of the observed HI mass function. These shortcomings are largely absent from EAGLE simulations featuring a factor of 8 (2) better mass (spatial) resolution, within which the HI mass of galaxies evolves more mildly from $z=1$ to $0$ than in the standard-resolution simulations. The largest-volume simulation reproduces the observed clus...

  6. Interbasis expansions in a two-dimensional hydrogen atom

    International Nuclear Information System (INIS)

    It is shown that the expansion coefficients of parabolic sub-bases of a two-dimensional hydrogen atom over polar subbases are expressed in terms of a generalized hypergeometric function 3F2 at the argument x=1. Exapansions of an elliptic basis over the polar and parabolic ones are studied as well. The limits R → 0 and R → infinity (R is a parameter of the definition of elictic coordinates) are traced in elliptic-basis expansions, and formulas are found for the expansion coefficients of the elliptic basis in terms of the elliptic separation constant

  7. Comments on the Hydrogen Atom Spectrum in the Noncommutative Space

    CERN Document Server

    Chaichian, Masud; Tureanu, A

    2002-01-01

    There has been disagreement in the literature on whether the hydrogen atom spectrum receives any tree-level correction due to noncommutativity. Here we shall clarify the issue and show that indeed a general argument on the structure of proton as a nonelementary particle leads to the appearance of such corrections. As a showcase, we evaluate the corrections in a simple nonrelativistic quark model with a result in agreement with the previous one we had obtained by considering the electron moving in the external electric field of proton. Thus the previously obtained bound on the noncommutativity parameter, $\\theta < (10^4 GeV)^{-2}$, using the Lamb shift data, remains valid.

  8. Relativistic Ionization of Hydrogen Atoms by Positron Impact

    Directory of Open Access Journals (Sweden)

    Amal Chahboune

    2016-03-01

    Full Text Available Relativistic triple differential cross-sections (TDCS for ionization of hydrogen atoms by positron impact have been calculated in the symmetric coplanar geometry. We have used Dirac wave functions to describe free electron’s and positron’s sates. The relativistic formalism is examined by taking the non relativistic limit. Present results are compared with those for the corresponding electron-impact case. In the first Born approximation, we found that the TDCS for positron impact ionization exceeds that for electron impact for all energies in accordance with the result obtained by several other theories.

  9. Correlation of spiral arm molecular clouds with cold atomic hydrogen

    International Nuclear Information System (INIS)

    The relationship between molecular clouds and the cold atomic hydrogen gas seen in self-absorption has been examined in the longitude range 36-40 deg. The results confirm what the authors found previously in another region of the Galaxy. By reanalyzing both sets of data, the authors show that those cold clouds which are detected both in H I self-absorption at 21 cm against a hotter background and in CO emission at 2.6 mm are confined to the Sagittarius spiral arm feature in velocity-longitude space. Outside of this arm feature, clouds which show both H I absorption and CO emission are very rare. 14 references

  10. Absorption spectrum of very low pressure atomic hydrogen

    OpenAIRE

    Moret-Bailly, Jacques

    2015-01-01

    Spectra of quasars result primarily from interactions of natural light with atomic hydrogen. A visible absorption of a sharp and saturated spectral line in a gas requires a low pressure, so a long path without blushing as a cosmological redshift. Burbidge and Karlsson observed that redshifts of quasars result from fundamental redshifts, written 3K and 4K, that cause a shift of absorbed beta and gamma lines of H to alpha gas line. Thus absorbed spectrum is shifted until an absorbed line overla...

  11. Endohedrally confined hydrogen atom with a moving nucleus

    CERN Document Server

    Randazzo, Juan M

    2016-01-01

    We studied the hydrogen atom as a system of two quantum particles in different confinement conditions; a spherical-impenetrable-wall cavity and a fullerene molecule cage. The motion is referred to the center of spherical cavities, and the Schr\\"{o}dinger equation solved by means of a Generalized Sturmian Function expansion in spherical coordinates. The solutions present different properties from the ones described by the many models in the literature, where the proton is fixed in space and only the electron is considered as a quantum particle. Our results show that the position of the proton (i.e. the center of mas of the H atom) is very sensitive to the confinement condition, and could vary substantially from one state to another, from being sharply centered to being localized outside the fullerene molecule. Interchange of the localization characteristics between the states when varying the strength of the fullerene cage and mass occurred through crossing phenomena.

  12. The photon scattering cross-sections of atomic hydrogen

    CERN Document Server

    Grunefeld, Swaantje J; Cheng, Yongjun

    2016-01-01

    We present a unified view of the frequency dependence of the various scattering processes involved when a neutral hydrogen atom interacts with a monochromatic, linearly-polarized photon. A computational approach is employed of the atom trapped by a finite-sized-box due to a finite basis-set expansion, which generates a set of transition matrix elements between $E0$ pseudostates. We introduce a general computational methodology that enables the computation of the frequency-dependent dipole transition polarizability with one real and two different imaginary contributions. These dipole transition polarizabilities are related to the cross-sections of one-photon photoionization, Rayleigh, Raman, and Compton scattering. Our numerical calculations reveal individual Raman scattering cross-sections above threshold that can rapidly vanish and revive. Furthermore, our numerical Compton cross-sections do not overtly suffer from the infra-red divergence problem, and are three orders-of-magnitude higher than previous analy...

  13. Stiff Stability of the Hydrogen atom in dissipative Fokker electrodynamics

    CERN Document Server

    De Luca, J

    2005-01-01

    We introduce an ad-hoc electrodynamics with advanced and retarded Lienard-Wiechert interactions plus the dissipative Lorentz-Dirac self-interaction force. We study the covariant dynamical system of the electromagnetic two-body problem, i.e., the hydrogen atom. We perform the linear stability analysis of circular orbits for oscillations perpendicular to the orbital plane. In particular we study the normal modes of the linearized dynamics that have an arbitrarily large imaginary eigenvalue. These large eigenvalues are fast frequencies that introduce a fast (stiff) timescale into the dynamics. As an application, we study the phenomenon of resonant dissipation, i.e., a motion where both particles recoil together in a drifting circular orbit (a bound state), while the atom dissipates center-of-mass energy only. This balancing of the stiff dynamics is established by the existence of a quartic resonant constant that locks the dynamics to the neighborhood of the recoiling circular orbit. The resonance condition quant...

  14. Hydrogen atom in 2s state in a laser field

    Directory of Open Access Journals (Sweden)

    Vučić Svetlana

    2012-01-01

    Full Text Available The hydrogen atom in the 2s state exposed to a linearly polarized laser field is studied by using the non-perturbative non-Hermitian Floquet theory. The electronic density of the quasi-energy H(2s state versus the electron coordinate is analyzed. We conclude that the decay of an atom in a low-intensity non-resonant laser field occurs from the asymptotically distant part of the initial state. On the other hand, the process of electron emission in a resonant laser field is governed by the excited-bound-statepart of the resonance wave function. With an increase in the intensity and by increasing the degree of excitation of the initial state not too high, the electron is ionized at smaller distances from the nucleus. [Projekat Ministarstva nauke Republike Srbije, br. 171020

  15. Ionization of hydrogen atoms by circularly polarized microwaves

    Energy Technology Data Exchange (ETDEWEB)

    Gebarowski, R.; Zakrzewski, J. (Instytut Fizyki Uniwersytetu Jagiellonskiego, ulica Reymonta 4, 30-059 Krakow (Poland) Laboratoire Kastler-Brossel, Universite Pierre et Marie Curie, T12, E1, 4 place Jussieu, 75272 Paris Cedex 05 (France))

    1995-02-01

    Ionization of hydrogen Rydberg atoms by [ital circularly] polarized microwaves is studied numerically within the framework of classical mechanics. Both the simplified two-dimensional model (in which the plane of polarization coincides with the orbit plane) and a fully three-dimensional system are considered. It is shown that the ionization proceeds in the diffusive manner for all microwave frequencies except the low-frequency limit. The threshold for diffusive excitation as well as the diffusion speed is strongly dependent on the initial state of the system for smooth pulse excitation. In a high-frequency limit the ionization threshold rises sharply---the atom is much more resistant to the excitation. Two distinct regimes of stabilization windows (regions where the ionization decreases with increasing field amplitude), one in the strong short-laser-pulse domain and the other in the weak microwave domain, are identified and discussed.

  16. The role of vdW interactions in coverage dependent adsorption energies of atomic adsorbates on Pt(111) and Pd(111)

    Science.gov (United States)

    Thirumalai, Hari; Kitchin, John R.

    2016-08-01

    Adsorption, a fundamental process in heterogeneous catalysis is known to be dependent on the adsorbate-adsorbate and surface-adsorbate bonds. van der Waals (vdW) interactions are one of the types of interactions that have not been examined thoroughly as a function of adsorbate coverage. In this work we quantify the vdW interactions for atomic adsorbates on late transition metal surfaces, and determine how these long range forces affect the coverage dependent adsorption energies. We calculate the adsorption energies of carbon, nitrogen, oxygen, sulfur, fluorine, bromine and chlorine species on Pt(111) and Pd(111) at coverages ranging from 1/4 to 1 ML using the BEEF-vdW functional. We observe that adsorption energies remain coverage dependent, and this coverage dependence is shown to be statistically significant. vdW interactions are found to be coverage dependent, but more significantly, they are found to be dependent on molecular properties such as adsorbate size, and consequently, correlate with the adsorbate effective nuclear charge. We observe that these interactions account for a reduction in the binding energy of the system, due to the destabilizing attractive interactions between the adsorbates which weaken its bond with the surface.

  17. NMR study of the orientational behavior of hydrogen adsorbed on graphite

    International Nuclear Information System (INIS)

    NMR has been used to study the orientational behavior of registered lattices of ortho-H2 and para-D2 molecules adsorbed on graphite in the range 1.3--4.2 K. The results show a weak crystal field (0.56 K for o-H2 and 2.4 K for p-D2). In addition, p-D2 molecules experience a temperature-dependent molecular field arising from electrostatic quadrupole-quadrupole interactions. No orientational ordering occurs down to 1.3 K, a factor of 2 below the mean-field transition temperature

  18. X-ray emission spectroscopy applied to glycine adsorbed on Cu(110): An atom and symmetry projected view

    Energy Technology Data Exchange (ETDEWEB)

    Hasselstroem, J.; Karis, O.; Weinelt, M. [Uppsala Univ. (Sweden)] [and others

    1997-04-01

    When a molecule is adsorbed on a metal surface by chemical bonding new electronic states are formed. For noble and transition metals these adsorption-induced states overlap with the much more intense metal d-valence band, making them difficult to probe by for instance direct photoemission. However, it has recently been shown that X-ray emission spectroscopy (XES) can be applied to adsorbate systems. Since the intermediate state involves a core hole, this technique has the power to project out the partial density of states around each atomic site. Both the excitation and deexcitation processes are in general governed by the dipole selection rules. For oriented system, it is hence possible to obtain a complete separation into 2p{sub x}, 2p{sub y} and 2p{sub z} contributions using angular resolved measurements. The authors have applied XES together with other core level spectroscopies to glycine adsorption on Cu(110). Glycine (NH{sub 2}CH{sub 2}COOH) is the smallest amino acid and very suitable to study by core level spectroscopy since it has several functional groups, all well separated in energy by chemical shifts. Its properties are futhermore of biological interest. In summary, the authors have shown that it is possible to apply XES to more complicated molecular adsorbates. The assignment of different electronic states is however not as straight forward as for simple diatomic molecules. For a complete understanding of the redistribution and formation of new electronic states associated with the surface chemical bond, experimental data must be compared to theoretical calculations.

  19. Ionization of atomic hydrogen by 30 1000 keV antiprotons

    Energy Technology Data Exchange (ETDEWEB)

    Knudsen, H.; Mikkelsen, U.; Paludan, K. [Institute of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C (Denmark); Kirsebom, K.; Moller, S.P.; Uggerhoj, E. [Institute for Synchrotron Radiation, University of Aarhus, DK-8000 Aarhus C (Denmark); Slevin, J. [Department of Experimental Physics, St. Patrick`s College, Maynooth (Ireland); Charlton, M. [Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom); Morenzoni, E. [Paul Scherrer Institut, Villigen, CH-4234 (Switzerland)

    1995-06-05

    Ionization in collisions between antiprotons and atomic hydrogen is perhaps the least complicated and most fundamental process that can be treated by atomic-collision theory. We present measurements of the ionization cross section for 30--1000 keV antiprotons colliding with atomic hydrogen.

  20. Thermodynamics and structure of hydrogen, methane, argon, oxygen, and carbon dioxide adsorbed on single-wall carbon nanotube bundles

    International Nuclear Information System (INIS)

    Adsorption isotherms, isosteric heats of adsorption, and neutron diffraction measurements of hydrogen, methane, argon, oxygen, and carbon dioxide adsorbed on single-wall carbon nanotube bundles show that all species, except CO2, condense first on high-energy binding sites, such as the grooves and the widest interstitial channels, and then on the outer rounded surface of the bundles. As for CO2, only one set of adsorption sites is observed, which is attributed mainly to the grooves. The diffraction results further reveal that the average packing of the bundles is not changed upon adsorption and that no significant overall bundle dilation is observed on our sample. Molecular dynamic simulations confirm and complete our interpretation

  1. Carbon adsorbents for CO2 capture from bio-hydrogen and biogas streams: Breakthrough adsorption study

    OpenAIRE

    Gil Matellanes, María Victoria; Álvarez Gutiérrez, Noelia; Martínez, M.; Rubiera González, Fernando; Pevida García, Covadonga; Morán, A

    2015-01-01

    The biological production of H2 by dark fermentation is being extensively investigated due to the great potential of the two-phase hydrogen/methane fermentation process for recovering energy from carbohydrate-rich wastes. However, the purification of the bio-hydrogen and biogas obtained is needed to produce high-purity H2 and CH4 streams appropriate for industrial application. In this study, the performance of three activated carbons (No1KCla-600, No1KClb-1000 and No2OS-1000), synthesized fro...

  2. Y(sl(2)) Algebra Application in Extended Hydrogen Atom and Monopole Models

    Institute of Scientific and Technical Information of China (English)

    TIAN Li-Jun; ZHANG Hong-Biao; JIN Shuo; XUE Kang

    2004-01-01

    We present the extended hydrogen atom and monopole-hydrogen atom theory through generalizing the usual hydrogen atom model and with a monopole model respectively, in which Y (sl(2) ) algebras are realized. We derive the Hamiltonians of the two models based on the Y(sl(2) ) and the generalized Pauli equation. The energy spectra of the systems are also given in terms of Yangian algebra and quantum mechanics.

  3. Fate of accidental symmetries of the relativistic hydrogen atom in a spherical cavity

    OpenAIRE

    Al-Hashimi, M. H.; Shalaby, A. M.; Wiese, U. -J.

    2015-01-01

    The non-relativistic hydrogen atom enjoys an accidental $SO(4)$ symmetry, that enlarges the rotational $SO(3)$ symmetry, by extending the angular momentum algebra with the Runge-Lenz vector. In the relativistic hydrogen atom the accidental symmetry is partially lifted. Due to the Johnson-Lippmann operator, which commutes with the Dirac Hamiltonian, some degeneracy remains. When the non-relativistic hydrogen atom is put in a spherical cavity of radius $R$ with perfectly reflecting Robin bounda...

  4. Hydrogen atom position in hydrated iodide anion from x-ray absorption near edge structure

    International Nuclear Information System (INIS)

    Hydrogen atom position in the hydrated iodide anion complex is determined from X-ray Absorption Near Edge Structure (XANES) of an aqueous iodide solution at both the K- and L-edges. The spectra are compared with the theoretical ones calculated by using the FEFF method for several model geometries having hydrogen atoms at different positions. Satisfactory agreements are obtained from models with an almost linear alignment of iodine-hydrogen-oxygen atoms, indicating the capability of the XANES analysis when it is combined with the multiple scattering calculations as a method to detect the positions of hydrogen atoms in the first coordination sphere. (author)

  5. The structures and dynamics of atomic and molecular adsorbates on metal surfaces by scanning tunneling microscopy and low energy electron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, Hyungsuk Alexander

    1996-12-01

    Studies of surface structure and dynamics of atoms and molecules on metal surfaces are presented. My research has focused on understanding the nature of adsorbate-adsorbate and adsorbate-substrate interactions through surface studies of coverage dependency and coadsorption using both scanning tunneling microscopy (STM) and low energy electron diffraction (LEED). The effect of adsorbate coverage on the surface structures of sulfur on Pt(111) and Rh(111) was examined. On Pt(111), sulfur forms p(2x2) at 0.25 ML of sulfur, which transforms into a more compressed ({radical}3x{radical}3)R30{degrees} at 0.33 ML. On both structures, it was found that sulfur adsorbs only in fcc sites. When the coverage of sulfur exceeds 0.33 ML, it formed more complex c({radical}3x7)rect structure with 3 sulfur atoms per unit cell. In this structure, two different adsorption sites for sulfur atoms were observed - two on fcc sites and one on hcp site within the unit cell.

  6. HYDROGEN PEROXIDE BLEACHING OF HARDWOOD KRAFT PULP WITH ADSORBED BIRCH XYLAN AND ITS EFFECT ON PAPER PROPERTIES

    Directory of Open Access Journals (Sweden)

    Hyejung Youn

    2011-02-01

    Full Text Available The adsorption of xylan on pulp fibers improves the strength properties of paper. However, the optical properties are decreased significantly. The objective of our research was to bleach hardwood kraft pulp with adsorbed birch xylan by hydrogen peroxide and study the effect of bleaching parameters on paper properties. The bleaching parameters studied included bleaching temperature, time, initial pH as well as MgSO4 dosage. The optical properties (whiteness, brightness, opacity and physical properties (tensile index, tearing index, bulk of handsheets made from the pulp bleached with different process variables were measured. The results showed that better optical properties were obtained with higher bleaching temperature, longer bleaching time, and more MgSO4 dosage. Bleaching from an initial pH of 11 provided the highest brightness value. On the other hand, strength properties were improved with decreasing of the bleaching temperature, and increasing the initial pH and MgSO4 dosage. The relationship between strength properties and bleaching time varied depending on bleaching temperature. According to the results, both good mechanical properties and optical properties could be achieved when the operating parameters were controlled properly. Therefore hydrogen peroxide bleaching was proved to be a suitable method for bleaching hardwood kraft pulp with adsorption of birch xylan.

  7. Matrix effect on hydrogen-atom tunneling of organic molecules in cryogenic solids

    International Nuclear Information System (INIS)

    Although the tunneling of atoms through potential energy barriers separating the reactant and reaction systems is not paid much attention in organic reactions, this plays an important role in reactions including the transfer of light atoms. Atomic tunneling is especially important for chemical reactions at low temperatures, since the thermal activation of reactant systems is very slow process in comparison with the tunneling. One of the typical reactions of atomic tunneling is hydrogen-atom abstraction from alkanes in cryogenic solids exposed to high-energy radiation. Irradiation of alkane molecules causes the homolytic cleavage of C-H bonds, which results in the pairwise formation of free hydrogen atoms and organic free radicals. Since the activation energies for the abstraction of hydrogen atoms from alkane molecules by free hydrogen atoms are higher than 5 kcal/mol, the lifetime of free hydrogen atoms at 77 K is estimated from the Arrhenius equation of k=vexp(-Ea/RT) to be longer than 10 hrs. However, except for solid methane, free hydrogen atoms immediately convert to alkyl radicals even at 4.2 K by hydrogen-atom tunneling from alkane molecules to the free hydrogen atoms. The rate of hydrogen atom tunneling does not necessary increase with decreasing activation energy or the peak height of the potential energy barrier preventing the tunneling. Although the activation energy is the lowest at the tertiary carbon of alkanes, hydrogen atom tunneling from branched alkanes with tertiary carbon at the antepenultimate position of the carbon skeleton is the fastest at the secondary penultimate carbon. Based on our experimental results, we have proposed that the peculiarity of the hydrogen-atom abstraction in cryogenic solids comes from the steric hindrance by matrix molecules to the deformation of alkane molecules from the initial sp3 to the final sp2 configurations. The steric hindrance causes the increase of the height of the potential energy barrier for the tunneling

  8. Resonance structure in elastic scattering of electrons from atomic hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Warner, C.D.; King, G.C.; Hammond, P.; Slevin, J.

    1986-10-28

    High-energy-resolution spectra of electrons scattered elastically from atomic hydrogen have been obtained for incident electron energies of 9.2-10.4 eV and at angles of 33/sup 0/, 54/sup 0/, 70/sup 0/ and 90/sup 0/. The energy spread of the incident electron beam is estimated to be typically 25 meV FWHM. In addition to the /sup 1/S and /sup 3/P resonances which have been reported in earlier studies, a /sup 1/D resonance can be clearly seen and there is some evidence of a resonance state at a higher energy, probably corresponding to a /sup 1/S resonance state. The energies and resonance widths of all these features have been determined.

  9. Inelastic cross sections for positron scattering from atomic hydrogen

    International Nuclear Information System (INIS)

    Positronium formation (Ps) cross sections for positrons impinging on atomic hydrogen were measured in the impact energy range from 13eV to 255eV at the High Intensity Positron (HIP) beam at Brookhaven National Laboratory (BNL). The Ps-formation cross section was found to rise rapidly from the threshold at 6.8eV to a maximum value of (2.98 ± 0.18) x 10-16 cm2 for ∼ 15eV positrons. By 75eV it drops below the detection limit of 0.17 x 10-16 cm2 which is the present level of statistical uncertainty. The experiment was modified to enable the measurement of doubly differential scattering cross sections

  10. Resonance structure in elastic scattering of electrons from atomic hydrogen

    International Nuclear Information System (INIS)

    High-energy-resolution spectra of electrons scattered elastically from atomic hydrogen have been obtained for incident electron energies of 9.2-10.4 eV and at angles of 330, 540, 700 and 900. The energy spread of the incident electron beam is estimated to be typically 25 meV FWHM. In addition to the 1S and 3P resonances which have been reported in earlier studies, a 1D resonance can be clearly seen and there is some evidence of a resonance state at a higher energy, probably corresponding to a 1S resonance state. The energies and resonance widths of all these features have been determined. (author)

  11. Inelastic cross sections for positron scattering from atomic hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Weber, M.; Hofmann, A.; Raith, W.; Sperber, W. [Bielefeld Univ. (Germany). Fakultaet fuer Physik; Jacobsen, F.; Lynn, K.G. [Brookhaven National Lab., Upton, NY (United States)

    1994-12-31

    Positronium formation (Ps) cross sections for positrons impinging on atomic hydrogen were measured in the impact energy range from 13eV to 255eV at the High Intensity Positron (HIP) beam at Brookhaven National Laboratory (BNL). The Ps-formation cross section was found to rise rapidly from the threshold at 6.8eV to a maximum value of (2.98 {plus_minus} 0.18) {times} 10{sup {minus}16} cm{sup 2} for {approx} 15eV positrons. By 75eV it drops below the detection limit of 0.17 {times} 10{sup {minus}16} cm{sup 2} which is the present level of statistical uncertainty. The experiment was modified to enable the measurement of doubly differential scattering cross sections.

  12. On the energy levels of the hydrogen atom

    CERN Document Server

    Fewster, C J

    1993-01-01

    We re-examine the justification for the imposition of regular boundary conditions on the wavefunction at the Coulomb singularity in the treatment of the hydrogen atom in non-relativistic quantum mechanics. We show that the issue of the correct boundary conditions is not independent of the physical structure of the proton. Under the physically reasonable assumption that the finite size and structure of the proton can be represented as a positive correction to the Coulomb potential, we give a justification for the regular boundary condition, which, in contrast to the usual treatments, is physically motivated and mathematically rigorous. We also describe how irregular boundary conditions can be used to model non-positive corrections to the Coulomb potential.

  13. Dirac equation in very special relativity for hydrogen atom

    CERN Document Server

    Maluf, R V; Cruz, W T; Almeida, C A S

    2014-01-01

    In this work, we study the modified Dirac equation in the framework of very special relativity (VSR). The low-energy regime is accessed and the nonrelativistic Hamiltonian is obtained. It turns out that this Hamiltonian is similar to that achieved from the Standard Model Extension (SME) via coupling of the spinor field to a Lorentz-violating term, but new features arise inherited from the non-local character of the VSR. In addition, the implications of the VSR-modified Lorentz symmetry on the spectrum of a hydrogen atom is determined by calculating the first-order energy corrections in the context of standard quantum mechanics. Among the results, we highlight that the modified Hamiltonian provides non-vanishing corrections which lift the degeneracy of the energy levels and allow us to find an upper bound upon the VSR-parameter.

  14. Dirac equation in very special relativity for hydrogen atom

    Energy Technology Data Exchange (ETDEWEB)

    Maluf, R.V., E-mail: r.v.maluf@fisica.ufc.br [Universidade Federal do Ceará (UFC), Departamento de Física, Campus do Pici, Caixa Postal 6030, 60455-760 Fortaleza, Ceará (Brazil); Silva, J.E.G., E-mail: euclides@fisica.ufc.br [Universidade Federal do Ceará (UFC), Departamento de Física, Campus do Pici, Caixa Postal 6030, 60455-760 Fortaleza, Ceará (Brazil); Cruz, W.T., E-mail: wilamicruz@gmail.com [Instituto Federal de Educação, Ciência e Tecnologia do Ceará (IFCE), Campus Juazeiro do Norte, 63040-000 Juazeiro do Norte, Ceará (Brazil); Almeida, C.A.S., E-mail: carlos@fisica.ufc.br [Universidade Federal do Ceará (UFC), Departamento de Física, Campus do Pici, Caixa Postal 6030, 60455-760 Fortaleza, Ceará (Brazil)

    2014-11-10

    In this work, we study the modified Dirac equation in the framework of very special relativity (VSR). The low-energy regime is accessed and the nonrelativistic Hamiltonian is obtained. It turns out that this Hamiltonian is similar to that achieved from the Standard Model Extension (SME) via coupling of the spinor field to a Lorentz-violating term, but new features arise inherited from the non-local character of the VSR. In addition, the implications of the VSR-modified Lorentz symmetry on the spectrum of a hydrogen atom are determined by calculating the first-order energy corrections in the context of standard quantum mechanics. Among the results, we highlight that the modified Hamiltonian provides non-vanishing corrections which lift the degeneracy of the energy levels and allow us to find an upper bound upon the VSR-parameter.

  15. Phase Space Structures Explain Hydrogen Atom Roaming in Formaldehyde Decomposition.

    Science.gov (United States)

    Mauguière, Frédéric A L; Collins, Peter; Kramer, Zeb C; Carpenter, Barry K; Ezra, Gregory S; Farantos, Stavros C; Wiggins, Stephen

    2015-10-15

    We re-examine the prototypical roaming reaction--hydrogen atom roaming in formaldehyde decomposition--from a phase space perspective. Specifically, we address the question "why do trajectories roam, rather than dissociate through the radical channel?" We describe and compute the phase space structures that define and control all possible reactive events for this reaction, as well as provide a dynamically exact description of the roaming region in phase space. Using these phase space constructs, we show that in the roaming region, there is an unstable periodic orbit whose stable and unstable manifolds define a conduit that both encompasses all roaming trajectories exiting the formaldehyde well and shepherds them toward the H2···CO well. PMID:26499774

  16. Effects of atomic hydrogen and deuterium exposure on high polarization GaAs photocathodes

    Energy Technology Data Exchange (ETDEWEB)

    M. Baylac; P. Adderley; J. Brittian; J. Clark; T. Day; J. Grames; J. Hansknecht; M. Poelker; M. Stutzman; A. T. Wu; A. S. Terekhov

    2005-12-01

    Strained-layer GaAs and strained-superlattice GaAs photocathodes are used at Jefferson Laboratory to create high average current beams of highly spin-polarized electrons. High electron yield, or quantum efficiency (QE), is obtained only when the photocathode surface is atomically clean. For years, exposure to atomic hydrogen or deuterium has been the photocathode cleaning technique employed at Jefferson Laboratory. This work demonstrates that atomic hydrogen cleaning is not necessary when precautions are taken to ensure that clean photocathode material from the vendor is not inadvertently dirtied while samples are prepared for installation inside photoemission guns. Moreover, this work demonstrates that QE and beam polarization can be significantly reduced when clean high-polarization photocathode material is exposed to atomic hydrogen from an rf dissociator-style atomic hydrogen source. Surface analysis provides some insight into the mechanisms that degrade QE and polarization due to atomic hydrogen cleaning.

  17. The role of adsorbed hydrogen species in the dehydrogenation and hydrocracking of saturated hydrocarbons on supported metal catalysts

    Science.gov (United States)

    Babenkova, L. V.; Naidina, I. N.

    1994-07-01

    The role of certain hydrogen absorption complexes in the dehydrogenation and hydrocracking of hydrocarbons on low-percentage one-component, (Pt, Pd/Al2O3) and bimetallic (Pd-Co, Pd-Ce, Pt-Co, Pt-Sn/Al2O3) catalysts is discussed. It is shown that the combination of metals in reduced forms and forms oxidised to different extents on the catalyst surfaces is responsible for their high capacity for the chemisorption of hydrogen, the wide range of its energetic inhomogeneity, and the high activity of the catalysts in the conversion of saturated hydrocarbons. Catalysts containing on the surface mainly sites for the type Hδ- chemisorption are the most active in the dehydrogenation of hydrocarbons, whereas specimens chemisorbing hydrogen mainly in the Hδ+ form are the most active in the hydrockracking of hydrocarbons. It is concluded that the strongly bound atomic hydrogen Hδ+ plays a dual role, since it not only participates directly in the dehydrogenation reaction but also promotes the reduction of the electron-deficient surface centres, which optimises the number of centres for the activation of C-H bonds. The bibliography includes 75 references.

  18. Atomic scale simulations of hydrogen implantation defects in hydrogen implanted silicon - smart Cut technology

    International Nuclear Information System (INIS)

    The topic of this thesis is related to the implantation step of the SmartCutTM technology. This technology uses hydrogen in order to transfer silicon layers on insulating substrates. The transfer is performed through a fracture induced by the formation of bidimensional defects well known in literature as 'platelets'. More exactly, we have studied within this thesis work the defects appearing in the post implant state and the evolution of the implantation damage towards a state dominated by platelets. The study is organised into two parts: in the first part we present the results obtained by atomic scale simulations while in the second part we present an infrared spectroscopy study of the evolution of defects concentrations after annealing at different temperatures. The atomic scale simulations have been performed within the density functional theory and they allowed us to compute the formation energies and the migration and recombination barriers. The defects included in our study are: the atomic and diatomic interstitials, the hydrogenated vacancies and multi-vacancies and the several platelets models. The obtained energies allowed us to build a stability hierarchy for these types of defects. This scheme has been confronted with some infrared analysis on hydrogen implanted silicon samples (37 keV) in a sub-dose regime which does not allow usually the formation of platelets during the implantation step. The analysis of the infrared data allowed the detailed description of the defects concentration based on the behaviour of peaks corresponding to the respective defects during annealing. The comparison between these evolutions and the energy scheme obtained previously allowed the validation of an evolution scenario of defects towards the platelet state. (author)

  19. Subharmonic excitation in amplitude modulation atomic force microscopy in the presence of adsorbed water layers

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Sergio [Laboratory of Energy and Nanosciences, Masdar Institute of Science and Technology, P.O. BOX 54224, Abu Dhabi (United Arab Emirates); Barcons, Victor [Departament de Disseny i Programacio de Sistemes Electronics, UPC - Universitat Politecnica de Catalunya Av. Bases, 61, 08242 Manresa (Spain); Verdaguer, Albert [Centre d' Investigacio en Nanociencia i Nanotecnologia (CIN2) (CSIC-ICN), Esfera UAB, Campus de la UAB, Edifici CM-7, 08193-Bellaterra, Catalunya (Spain); Chiesa, Matteo [Laboratory of Energy and Nanosciences, Masdar Institute of Science and Technology, P.O. BOX 54224, Abu Dhabi (United Arab Emirates); Department of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139-4307 (United States)

    2011-12-01

    In ambient conditions, nanometric water layers form on hydrophilic surfaces covering them and significantly changing their properties and characteristics. Here we report the excitation of subharmonics in amplitude modulation atomic force microscopy induced by intermittent water contacts. Our simulations show that there are several regimes of operation depending on whether there is perturbation of water layers. Single period orbitals, where subharmonics are never induced, follow only when the tip is either in permanent contact with the water layers or in pure noncontact where the water layers are never perturbed. When the water layers are perturbed subharmonic excitation increases with decreasing oscillation amplitude. We derive an analytical expression which establishes whether water perturbations compromise harmonic motion and show that the predictions are in agreement with numerical simulations. Empirical validation of our interpretation is provided by the observation of a range of values for apparent height of water layers when subharmonic excitation is predicted.

  20. Correlation of Hydrogen-Atom Abstraction Reaction Efficiencies for Aryl Radicals with their Vertical Electron Affinities and the Vertical Ionization Energies of the Hydrogen Atom Donors

    OpenAIRE

    Jing, Linhong; Nash, John J.; Kenttämaa, Hilkka I.

    2008-01-01

    The factors that control the reactivities of aryl radicals toward hydrogen-atom donors were studied by using a dual-cell Fourier-transform ion cyclotron resonance mass spectrometer (FT – ICR). Hydrogen-atom abstraction reaction efficiencies for two substrates, cyclohexane and isopropanol, were measured for twenty-three structurally different, positively-charged aryl radicals, which included dehydrobenzenes, dehydronaphthalenes, dehydropyridines, and dehydro(iso)quinolines. A logarithmic corre...

  1. Quantum dynamics of hydrogen atoms on graphene. II. Sticking

    Energy Technology Data Exchange (ETDEWEB)

    Bonfanti, Matteo, E-mail: matteo.bonfanti@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Jackson, Bret [Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003 (United States); Hughes, Keith H. [School of Chemistry, Bangor University, Bangor, Gwynedd LL57 2UW (United Kingdom); Burghardt, Irene [Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt/Main (Germany); Martinazzo, Rocco, E-mail: rocco.martinazzo@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Richerche, v. Golgi 19, 20133 Milano (Italy)

    2015-09-28

    Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (∼0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

  2. Quantum dynamics of hydrogen atoms on graphene. II. Sticking

    International Nuclear Information System (INIS)

    Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (∼0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated

  3. Separation of Rebaudiana A from Steviol glycoside using a polymeric adsorbent with multi-hydrogen bonding in a non-aqueous system.

    Science.gov (United States)

    Ba, Jing; Zhang, Na; Yao, Lijuan; Ma, Ning; Wang, Chunhong

    2014-11-15

    Rebaudioside A (RA) and stevioside (SS) are the primary effective glycoside components in Stevia Rebaudiana. The RA glycoside is sweeter, and it tastes similarly to sucrose. Because extracts with a high RA content can be used as natural sweeteners for food additives approved by the FAO and FDA, RA should generate high market demand. In this study, an efficient method for separating RA was established based on the synergistic multi-hydrogen bonding interaction between a polymeric adsorbent and the RA glycoside. To overcome the destruction of the hydrophobic affinity required for the selective adsorption of RA, an innovative non-aqueous environment was established for adsorption and separation. To this end, an initial polymeric adsorbent composed of a glycidyl methacrylate and trimethylolpropane trimethacrylate (GMA-co-TMPTMA) copolymer matrix was synthesized, and polyethylene polyamine was employed as a functional reagent designed to react with the epoxy group on GME-co-TMPTMA to form a highly selective macroporous adsorbent. The effects of the different functional reagents and the solvent polarity on the adsorption selectivity for RA and SS, respectively, were investigated. Matching the structure of the polyethylene polyamine and sugar ligand on the glycoside molecule was essential in ensuring that the maximum synergistic interaction between adsorbent and adsorbate would be achieved. Moreover, the hydrogen-bonding force was observed to increase when the polarity of the adsorption solvent decreased. Therefore, among the synthesized macroporous polymeric adsorbents, the GTN4 adsorbent-bonding tetraethylenepentamine functional group provided the best separation in an n-butyl alcohol solution. Under the optimized gradient elution conditions, RA and SS can be effectively separated, and the contents of RA and SS increased from 33.5% and 51.5% in the initial crude extract to 95.4% and 78.2% after separation, respectively. Compared to conventional methods, the adsorption

  4. Effect of fly ash addition on the removal of hydrogen sulfide from biogas and air on sewage sludge-based composite adsorbents.

    Science.gov (United States)

    Seredych, Mykola; Strydom, Christien; Bandosz, Teresa J

    2008-01-01

    Desulfurization adsorbents were prepared from the mixtures of various compositions of New York City sewage sludge and fly ashes from SASOL, South Africa, by pyrolysis at 950 degrees C. The resulting materials were used as adsorbents of hydrogen sulfide from simulated dry digester gas mixture or moist air. The adsorbents before and after H(2)S removal were characterized using adsorption of nitrogen, elemental analysis, pH measurements, XRF, XRD, and thermal analysis. It was found that the addition of fly ash decreases the desulfurization capacity in comparison with the sewage sludge-based materials. The extent of this decrease depends on the type of ash, its content and the composition of challenging gas. Although the presence of CO(2) deactivates some adsorption sites to various degrees depending on the sample composition, the addition of ashes has a more detrimental effect when the adsorbents are used to remove hydrogen sulfide from air. This is likely the result of hydrophobicity of ashes since the H(2)S removal capacity was found to be strongly dependent on the reactivity towards water/water adsorption. On the other hand, the addition of ashes strongly decreases the porosity of materials where sulfur, as a product of hydrogen sulfide oxidation, can be stored. PMID:17935967

  5. Schrodinger Equation Solutions that Lead to the Solution for the Hydrogen Atom

    Science.gov (United States)

    Newhouse, Paul F.; McGill, K.C.

    2004-01-01

    Two exercises that would provide beginning quantum theory students with an introduction to more advanced quantum mechanical treatments, especially the hydrogen atom are given. The exercises are stepwise in difficulty, leading naturally to the full hydrogen atom development and greatly extend the pedagogy of most multidimensional Cartesian systems…

  6. Photo-Ionization of Hydrogen Atom in a Circularly Polarized Standing Electromagnetic Wave

    Institute of Scientific and Technical Information of China (English)

    LIU Xiang-Tao; ZHANG Qi-Ren; WANG Wan-Zhang

    2004-01-01

    Applying time-independent non-perturbative formalism to the photo-ionization of hydrogen atom immersed in a strong circularly polarized standing electromagnetic wave, we calculate the shift of energy levels and the distortion of wave functions for the hydrogen atom, the ionization cross section induced by the standing wave, and the angular distribution of photoelectrons and obtain some interesting results.

  7. H\\'enon-Heiles Interaction for Hydrogen Atom in Phase Space

    CERN Document Server

    Filho, J S da Cruz; Ulhoa, S C; Khanna, F C; Santana, A E; Vianna, J D M

    2016-01-01

    Using elements of symmetry, as gauge invariance, several aspects of a Schr\\"odinger equation represented in phase-space are introduced and analyzed under physical basis. The Hydrogen atom is explored in the same context. Then we add a H\\'enon-Heiles potential to the Hydrogen atom in order to explore chaotic features.

  8. Modeling of Transmittance Degradation Caused by Optical Surface Contamination by Atomic Oxygen Reaction with Adsorbed Silicones

    Science.gov (United States)

    Snyder, Aaron; Banks, Bruce; Miller, Sharon; Stueber, Thomas; Sechkar, Edward

    2001-01-01

    A numerical procedure is presented to calculate transmittance degradation caused by contaminant films on spacecraft surfaces produced through the interaction of orbital atomic oxygen (AO) with volatile silicones and hydrocarbons from spacecraft components. In the model, contaminant accretion is dependent on the adsorption of species, depletion reactions due to gas-surface collisions, desorption, and surface reactions between AO and silicone producing SiO(x), (where x is near 2). A detailed description of the procedure used to calculate the constituents of the contaminant layer is presented, including the equations that govern the evolution of fractional coverage by specie type. As an illustrative example of film growth, calculation results using a prototype code that calculates the evolution of surface coverage by specie type is presented and discussed. An example of the transmittance degradation caused by surface interaction of AO with deposited contaminant is presented for the case of exponentially decaying contaminant flux. These examples are performed using hypothetical values for the process parameters.

  9. Atom-hydrogen energy and influence of transport pollution to the environment

    International Nuclear Information System (INIS)

    Full text : The justification of feasibility of atomic-hydrogen energy is important to take into consideration of the results of comparative analysis of environmental impact of combustion of organic fuels and hydrogen. The use of gasoline, natural gas and hydrogen in the transport sector leads to various impacts on environment. The assessment of environmental impact

  10. Measurement of diffusion process of iron atoms under high pressure of hydrogen by time-domain analysis of nuclear resonant scattering of X-rays

    International Nuclear Information System (INIS)

    We applied the time-domain analysis of nuclear resonant scattering (NRS) of X-rays for the study of the hydrogen-induced enhancement of atomic diffusion. The time-domain analysis of NRS is a powerful technique for studying diffusion processes on an atomic scale. The NRS measurement combined with high-pressure technique enables the direct measurement of self-diffusion processes under high hydrogen pressures. In this preliminary experiment, self-diffusion in 4 μm thick 57Fe foils at 0.8 GPa was investigated. The samples of the 57Fe were encapsulated with MgO or NaCl. Faster decays caused by diffusion of Fe atoms were observed in the time spectra of NRS at high temperatures. This enhancement of diffusion is believed to be the hydrogen-induced effect. In the present experiment, hydrogen should have been supplied to the samples by reaction with water originally adsorbed on NaCl/MgO powder particles. It was concluded that the diffusion of 57Fe atoms under high pressure can be studied by nuclear resonant scattering of X-rays using a compact cubic-anvil press. The NRS method can also be extended to the study of atomic diffusion in the subsurface region by doping 57Fe layer(s) at known depths.

  11. Fast automated placement of polar hydrogen atoms in protein-ligand complexes

    Directory of Open Access Journals (Sweden)

    Lippert Tobias

    2009-08-01

    Full Text Available Abstract Background Hydrogen bonds play a major role in the stabilization of protein-ligand complexes. The ability of a functional group to form them depends on the position of its hydrogen atoms. An accurate knowledge of the positions of hydrogen atoms in proteins is therefore important to correctly identify hydrogen bonds and their properties. The high mobility of hydrogen atoms introduces several degrees of freedom: Tautomeric states, where a hydrogen atom alters its binding partner, torsional changes where the position of the hydrogen atom is rotated around the last heavy-atom bond in a residue, and protonation states, where the number of hydrogen atoms at a functional group may change. Also, side-chain flips in glutamine and asparagine and histidine residues, which are common crystallographic ambiguities must be identified before structure-based calculations can be conducted. Results We have implemented a method to determine the most probable hydrogen atom positions in a given protein-ligand complex. Optimality of hydrogen bond geometries is determined by an empirical scoring function which is used in molecular docking. This allows to evaluate protein-ligand interactions with an established model. Also, our method allows to resolve common crystallographic ambiguities such as as flipped amide groups and histidine residues. To ensure high speed, we make use of a dynamic programming approach. Conclusion Our results were checked against selected high-resolution structures from an external dataset, for which the positions of the hydrogen atoms have been validated manually. The quality of our results is comparable to that of other programs, with the advantage of being fast enough to be applied on-the-fly for interactive usage or during score evaluation.

  12. Molecular dynamics simulation of gaseous atomic hydrogen interactions with hydrocarbon grains

    OpenAIRE

    Papoular, Renaud

    2004-01-01

    Semi-empirical molecular dynamics is used to simulate several gaseous atomic hydrogen interactions with hydrocarbon grains in space: recoil, adsorption, diffusion, chemisorption and recombination into molecular hydrogen. Their probabilities are determined by multiple numerical experiments, as a function of initial velocity of gas atoms. The equilibrium hydrogen coverage of free grains is then derived. These data can be used in calculations of material and energy balance as well as rates of hy...

  13. Molecular Dynamics Study on the Diffusion Properties of Hydrogen Atoms in Bulk Tungsten

    International Nuclear Information System (INIS)

    Molecular dynamics simulations were performed to study the diffusion behavior of hydrogen atoms in body-centered cubic(bcc) tungsten(W). The energy distribution of a single hydrogen atom in the (001) plane of tungsten lattice was computed. The values of diffusion barriers agree well with other theoretical and experimental results. The interaction between an H atom and a vacancy was simulated, which shows evidence of strong binding effect. The temperature effect on the diffusion behavior of hydrogen atoms was investigated. The critical temperature for an H atom to diffuse in bulk W with and without vacancies were calculated to be 950 K and 450 K, respectively, which is supported by several experimental results. In addition, the diffusion coefficient of hydrogen atoms in tungsten was evaluated and analyzed

  14. Recombination of chlorine atoms on plasma-conditioned stainless steel surfaces in the presence of adsorbed Cl2

    International Nuclear Information System (INIS)

    We investigated the interactions of atomic and molecular chlorine with plasma-conditioned stainless steel surfaces through both experiments and modelling. The recombination of Cl during adsorption and desorption of Cl2 was characterized using a rotating-substrate technique in which portions of the cylindrical substrate surface are periodically exposed to an inductively coupled chlorine plasma and then to an Auger electron spectrometer in separate, differentially pumped chambers. After several hours of exposure to the Cl2 plasma, the stainless steel substrate became coated with a Si-oxychloride-based layer (Fe : Si : O : Cl ∼ 1 : 13 : 13 : 3) due to chlorine adsorption and the erosion of the silica discharge tube. Desorption of Cl2 from this surface was monitored through measurements of pressure rises in the Auger chamber as a function of substrate rotation frequency. Significant adsorption and desorption of Cl2 was observed with the plasma off, similar to that observed previously on plasma-conditioned anodized aluminium surfaces, but with much faster desorption rates that are most likely attributable to the smoother and non-porous stainless steel surface morphology. When the plasma was turned on, a much larger pressure rise was observed due to Langmuir-Hinshelwood recombination of Cl atoms. Recombination coefficients, γCl, ranged from 0.004 to 0.03 and increased with Cl-to-Cl2 number density ratio. This behaviour was observed previously for anodized aluminium surfaces, and was explained by the blocking of Cl recombination sites by adsorbed Cl2. Application of this variable recombination coefficient to the modelling of high-density chlorine plasmas gives a much better agreement with measured Cl2 percent dissociations compared with predictions obtained with a recombination coefficient that is independent of plasma conditions.

  15. Determination of Arsenic in Soil Alkali by Graphite Furnace Atomic Absorption Spectrophotometery Using Modified Corn Silk Fiber as Adsorbent

    International Nuclear Information System (INIS)

    A safe, rapid, simple and environmentally friendly method based modified corn silk fiber (MC), chemical modified with succinic anhydride (C/sub 4/H/sub 4/O/sub 3/), was developed for the extraction and preconcentration of As(III) in food additives soil alkali sample prior to graphite furnace atomic absorption spectrometry (GFAAS) analysis. The structure and properties of VC (unmodified corn silk fiber) and MC were analyzed and discussed by means of FTIR, SEM and TG, and the effect of adsorbent amount, pH, soil alkali solution concentration, adsorption time and adsorption temperature were carefully optimized. Under the optimum conditions, the relative standard deviations (RSD, n=6) were 1.27-3.05%, the calibration graph was linear in the range of 0-100 meu g/ L and the limits of detection (LOD) was 0.13 meu g/L. The surface of MC became loose and porous which increased the adsorption area. Comparing with VC, carboxy groups were measured in MC and the increase of negative electron group in fiber molecular made its coordination combining ability with As(III) enhanced; In comparison with the removal arsenic rate of VC, MC's significantly increased by 2.86 fold. The recovery rate of soil alkali, treated by VC and MC, reached to 96.85% and 94.32%, and it did not affected the function of soil alkali. (author)

  16. Collisions at thermal energy between metastable hydrogen atoms and hydrogen molecules: total and differential cross sections

    Science.gov (United States)

    Vassilev, G.; Perales, F.; Miniatura, Ch.; Robert, J.; Reinhardt, J.; Vecchiocattivi, F.; Baudon, J.

    1990-06-01

    A metastable hydrogen (deuterium) atom source in which groundstate atoms produced by a RF discharge dissociator are bombarded by electrons, provides a relatively large amount of slow metastable atoms (velocity 3 5 km/s). Total integral cross sections for H*(D*)(2 s) + H2( X 1Σ{g/+}, v=0) collisions have been measured in a wide range of relative velocity (2,5 30 km/s), by using the attenuation method. A significant improvement of accuracy is obtained, with respect to previous measurements, at low relative velocities. Total cross sections for H* and D*, as functions of the relative velocity, are different, especially in the low velocity range. H* + H2 total differential cross sections have also been measured, with an angular spread of 3.6°, for two different collision energy distributions, centered respectively at 100 meV and 390 meV. A first attempt of theoretical analysis of the cross sections, by means of an optical potential, is presented.

  17. The dynamical properties of a Rydberg hydrogen atom between two parallel metal surfaces

    Institute of Scientific and Technical Information of China (English)

    Liu Wei; Li Hong-Yun; Yang Shan-Ying; Lin Sheng-Lu

    2011-01-01

    This paper presents the dynamical properties of a Rydberg hydrogen atom between two metal surfaces using phase space analysis methods. The dynamical behaviour of the excited hydrogen atom depends sensitively on the atom-surface distance d. There exists a critical atom-surface distance dc = 1586 a.u. When the atom-surface distance d is larger than the critical distance dc, the image charge potential is less important than the Coulomb potential, the system is near-integrable and the electron motion is regular. As the distance d decreases, the system will tend to be non-integrable and unstable, and the electron might be captured by the metal surfaces.

  18. Search for parity non-conservation in the hydrogen atom

    International Nuclear Information System (INIS)

    A search for parity non-conservation was made in the hydrogen atom by looking for a small admixture of the 2P/sub 1/2/ state in the 2S/sub 1/2/ state. Since the predicted effect due to neutral current interaction is exceedingly small an interference technique was used. The two 2S/sub 1/2/(m;sub J/ = 1/2) → 2S/sub 1/2/(m/sub J/ = -1/2) parity conserving and parity non-conserving amplitudes were driven in two separate microwave cavities. A cylindrical geometry is chosen for the apparatus for a great reduction of the contributions from spurious amplitudes. The difference in the transition rate, when the relative sign of the two amplitudes are changed, is the PNC signal. The apparatus, control system and the different measurement techniques are discussed. The present results are limited by the systematic errors due to the presence of stray electric fields. The observed asymmetry when expressed in terms of C2/sub p/ was found to be equal to 430 +- 500. Possible modifications for further improvement and the feasibility of an experiment in zero magnetic field is discussed in the context of future use of a thermal beam

  19. Atomic mechanism and prediction of hydrogen embrittlement in iron.

    Science.gov (United States)

    Song, Jun; Curtin, W A

    2013-02-01

    Hydrogen embrittlement in metals has posed a serious obstacle to designing strong and reliable structural materials for many decades, and predictive physical mechanisms still do not exist. Here, a new H embrittlement mechanism operating at the atomic scale in α-iron is demonstrated. Direct molecular dynamics simulations reveal a ductile-to-brittle transition caused by the suppression of dislocation emission at the crack tip due to aggregation of H, which then permits brittle-cleavage failure followed by slow crack growth. The atomistic embrittlement mechanism is then connected to material states and loading conditions through a kinetic model for H delivery to the crack-tip region. Parameter-free predictions of embrittlement thresholds in Fe-based steels over a range of H concentrations, mechanical loading rates and H diffusion rates are found to be in excellent agreement with experiments. This work provides a mechanistic, predictive framework for interpreting experiments, designing structural components and guiding the design of embrittlement-resistant materials. PMID:23142843

  20. General model of depolarization and transfer of polarization of singly ionized atoms by collisions with hydrogen atoms

    CERN Document Server

    Derouich, Moncef

    2016-01-01

    Simulations of the generation of the atomic polarization is necessary for interpreting the second solar spectrum. For this purpose, it is important to rigorously determine the effects of the isotropic collisions with neutral hydrogen on the atomic polarization of the neutral atoms, ionized atoms and molecules. Our aim is to treat in generality the problem of depolarizing isotropic collisions between singly ionized atoms and neutral hydrogen in its ground state. Using our numerical code, we computed the collisional depolarization rates of the $p$-levels of ions for large number of values of the effective principal quantum number $n^{*}$ and the Uns\\"old energy $E_p$. Then, genetic programming has been utilized to fit the available depolarization rates. As a result, strongly non-linear relationships between the collisional depolarization rates, $n^{*}$ and $E_p$ are obtained, and are shown to reproduce the original data with accuracy clearly better than 10\\%. These relationships allow quick calculations of the ...

  1. Hydrogen internal friction and interaction of solute atoms in niobium- and vanadium-based alloys

    International Nuclear Information System (INIS)

    A computer model has been proposed to be used to calculate the internal friction spectrum, caused by the ''diffusion under stress'' of hydrogen atoms in a solid solution with a b.c.c. lattice containing substitutional atoms. The model takes into account the long-range pair interaction of dissolved atoms. It is suggested that such interaction acts on diffusion by producing short-range order of mobile hydrogen atoms and by changing their energy. These changes occur in the tetrahedral (before the jump) as well as in the octahedral (at the saddle point of the diffusion barrier) interstitial sites and, therefore, produce local changes of the hydrogen diffusion activation energy (the activation energy of internal friction). The relaxation strength is calculated from the local fields of atomic displacements around every atom that participates in diffusion. The model has been used to study the nature of hydrogen relaxation in Ti- and Zr-containing Nb- and V-based alloys and to calculate the ''chemical'' interaction energy of the H(D)-Ti(Zr) pairs. It was shown that the hydrogen relaxation mechanism in Nb(V)-Ti(Zr)-H(D) alloys consists in diffusion under stress of hydrogen or deuterium atoms in the vicinity of single substitutional atoms at low concentration of substitutional atoms and high hydrogen or deuterium concentration, and in the vicinity of substitutional pairs - at high concentration of substitutional atoms and low hydrogen or deuterium concentration. The ''chemical'' interaction H(D)-Ti(Zr) in niobium and vanadium is stronger or is of the same order, as the strain-induced (elastic) interaction. (orig.)

  2. An atomic hydrogen beam to test ASACUSA’s apparatus for antihydrogen spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Diermaier, M., E-mail: martin.diermaier@oeaw.ac.at; Caradonna, P.; Kolbinger, B. [Austrian Academy of Sciences, Stefan Meyer Institute for Subatomic Physics (Austria); Malbrunot, C. [CERN (Switzerland); Massiczek, O.; Sauerzopf, C.; Simon, M. C.; Wolf, M.; Zmeskal, J.; Widmann, E. [Austrian Academy of Sciences, Stefan Meyer Institute for Subatomic Physics (Austria)

    2015-08-15

    The ASACUSA collaboration aims to measure the ground state hyperfine splitting (GS-HFS) of antihydrogen, the antimatter counterpart to atomic hydrogen. Comparisons of the corresponding transitions in those two systems will provide sensitive tests of the CPT symmetry, the combination of the three discrete symmetries charge conjugation, parity, and time reversal. For offline tests of the GS-HFS spectroscopy apparatus we constructed a source of cold polarised atomic hydrogen. In these proceedings we report the successful observation of the hyperfine structure transitions of atomic hydrogen with our apparatus in the earth’s magnetic field.

  3. Path integral Monte Carlo simulations of H2 adsorbed to lithium-doped benzene: A model for hydrogen storage materials.

    Science.gov (United States)

    Lindoy, Lachlan P; Kolmann, Stephen J; D'Arcy, Jordan H; Crittenden, Deborah L; Jordan, Meredith J T

    2015-11-21

    Finite temperature quantum and anharmonic effects are studied in H2-Li(+)-benzene, a model hydrogen storage material, using path integral Monte Carlo (PIMC) simulations on an interpolated potential energy surface refined over the eight intermolecular degrees of freedom based upon M05-2X/6-311+G(2df,p) density functional theory calculations. Rigid-body PIMC simulations are performed at temperatures ranging from 77 K to 150 K, producing both quantum and classical probability density histograms describing the adsorbed H2. Quantum effects broaden the histograms with respect to their classical analogues and increase the expectation values of the radial and angular polar coordinates describing the location of the center-of-mass of the H2 molecule. The rigid-body PIMC simulations also provide estimates of the change in internal energy, ΔUads, and enthalpy, ΔHads, for H2 adsorption onto Li(+)-benzene, as a function of temperature. These estimates indicate that quantum effects are important even at room temperature and classical results should be interpreted with caution. Our results also show that anharmonicity is more important in the calculation of U and H than coupling-coupling between the intermolecular degrees of freedom becomes less important as temperature increases whereas anharmonicity becomes more important. The most anharmonic motions in H2-Li(+)-benzene are the "helicopter" and "ferris wheel" H2 rotations. Treating these motions as one-dimensional free and hindered rotors, respectively, provides simple corrections to standard harmonic oscillator, rigid rotor thermochemical expressions for internal energy and enthalpy that encapsulate the majority of the anharmonicity. At 150 K, our best rigid-body PIMC estimates for ΔUads and ΔHads are -13.3 ± 0.1 and -14.5 ± 0.1 kJ mol(-1), respectively. PMID:26590532

  4. Path integral Monte Carlo simulations of H2 adsorbed to lithium-doped benzene: A model for hydrogen storage materials

    International Nuclear Information System (INIS)

    Finite temperature quantum and anharmonic effects are studied in H2–Li+-benzene, a model hydrogen storage material, using path integral Monte Carlo (PIMC) simulations on an interpolated potential energy surface refined over the eight intermolecular degrees of freedom based upon M05-2X/6-311+G(2df,p) density functional theory calculations. Rigid-body PIMC simulations are performed at temperatures ranging from 77 K to 150 K, producing both quantum and classical probability density histograms describing the adsorbed H2. Quantum effects broaden the histograms with respect to their classical analogues and increase the expectation values of the radial and angular polar coordinates describing the location of the center-of-mass of the H2 molecule. The rigid-body PIMC simulations also provide estimates of the change in internal energy, ΔUads, and enthalpy, ΔHads, for H2 adsorption onto Li+-benzene, as a function of temperature. These estimates indicate that quantum effects are important even at room temperature and classical results should be interpreted with caution. Our results also show that anharmonicity is more important in the calculation of U and H than coupling—coupling between the intermolecular degrees of freedom becomes less important as temperature increases whereas anharmonicity becomes more important. The most anharmonic motions in H2–Li+-benzene are the “helicopter” and “ferris wheel” H2 rotations. Treating these motions as one-dimensional free and hindered rotors, respectively, provides simple corrections to standard harmonic oscillator, rigid rotor thermochemical expressions for internal energy and enthalpy that encapsulate the majority of the anharmonicity. At 150 K, our best rigid-body PIMC estimates for ΔUads and ΔHads are −13.3 ± 0.1 and −14.5 ± 0.1 kJ mol−1, respectively

  5. Density functional theory study on the mechanism of CO sensing on Cu2O (1 1 1) surface: Influence of the pre-adsorbed oxygen atom

    International Nuclear Information System (INIS)

    The adsorption of CO molecule on the Cu2O (1 1 1) surface with or without pre-adsorbed oxygen atom (Oad) has been investigated using density functional theory calculation. Calculations show that the adsorption of Oad causes obvious changes in the electronic structure and charge distribution of Cu2O with a charge transfer of 0.48 e from substrate to Oad. On the perfect Cu2O (1 1 1) surface, the one-fold coordinated copper (Cu1c) atom is the most favorable site for the adsorption of CO with a charge transfer of 0.414 e from CO molecule to substrate. Moreover, it is found that the adsorption of CO on the O pre-adsorbed Cu2O (1 1 1) surface is strengthened. The adsorbed CO molecule tends to interact with Oad atom and release the electrons trapped by the oxygen adatom back to the substrate, resulting in a significant charge variation (0.619 e). All these findings indicate that Cu2O would be a good candidate for the detection of CO gas.

  6. Non-LTE Balmer line formation in late-type spectra: Effects of atomic processes involving hydrogen atoms

    CERN Document Server

    Barklem, P S

    2007-01-01

    (*** abridged ***) Context: The wings of Balmer lines are often used as effective temperature diagnostics for late-type stars under the assumption they form in local thermodynamic equilibrium. Aims: Our goal is to investigate the non-LTE formation of Balmer lines in late-type stellar atmospheres, to establish if the assumption of LTE is justified. Furthermore, we aim to determine which collision processes are important for the problem; in particular, the role of collision processes with hydrogen atoms is investigated. Method: A model hydrogen atom for non-LTE calculations has been constructed accounting for various collision processes using the best available data from the literature. The processes included are inelastic collisions with electrons and hydrogen atoms, mutual neutralisation and Penning ionisation. Non-LTE calculations are performed, and the relative importance of the collision processes is investigated. Results: Our calculations show electron collisions alone are not sufficient to establish LTE ...

  7. Self-consistent collisional-radiative model for hydrogen atoms: Atom–atom interaction and radiation transport

    International Nuclear Information System (INIS)

    Graphical abstract: Self-consistent coupling between radiation, state-to-state kinetics, electron kinetics and fluid dynamics. Highlight: ► A CR model of shock-wave in hydrogen plasma has been presented. ► All equations have been coupled self-consistently. ► Non-equilibrium electron and level distributions are obtained. ► The results show non-local effects and non-equilibrium radiation. - Abstract: A collisional-radiative model for hydrogen atom, coupled self-consistently with the Boltzmann equation for free electrons, has been applied to model a shock tube. The kinetic model has been completed considering atom–atom collisions and the vibrational kinetics of the ground state of hydrogen molecules. The atomic level kinetics has been also coupled with a radiative transport equation to determine the effective adsorption and emission coefficients and non-local energy transfer.

  8. Characterization of intramolecular hydrogen bonds by atomic charges and charge fluxes.

    Science.gov (United States)

    Baranović, Goran; Biliškov, Nikola; Vojta, Danijela

    2012-08-16

    The electronic charge redistribution and the infrared intensities of the two types of intramolecular hydrogen bonds, O-H···O and O-H···π, of o-hydroxy- and o-ethynylphenol, respectively, together with a set of related intermolecular hydrogen bond complexes are described in terms of atomic charges and charge fluxes derived from atomic polar tensors calculated at the B3LYP/cc-pVTZ level of theory. The polarizable continuum model shows that both the atomic charges and charge fluxes are strongly dependent on solvent. It is shown that their values for the OH bond in an intramolecular hydrogen bond are not much different from those for the "free" OH bond, but the changes are toward the values found for an intermolecular hydrogen bond. The intermolecular hydrogen bond is characterized not only by the decreased atomic charge but also by the enlarged charge flux term of the same sign producing thus an enormous increase in IR intensity. The overall behavior of the charges and fluxes of the hydrogen atom in OH and ≡CH bonds agree well with the observed spectroscopic characteristics of inter- and intramolecular hydrogen bonding. The main reason for the differences between the two types of the hydrogen bond lies in the molecular structure because favorable linear proton donor-acceptor arrangement is not possible to achieve within a small molecule. The calculated intensities (in vacuo and in polarizable continuum) are only in qualitative agreement with the measured data. PMID:22809455

  9. The effects of atomic hydrogen and flake on mechanical properties of a tyre steel

    International Nuclear Information System (INIS)

    The effects of hydrogen and flake on the fracture toughness, hydrogen-induced delayed cracking (HIDC), impact toughness and fatigue properties of a tyre steel have been investigated. The results showed that there was no effect of flake and atomic hydrogen on the fracture toughness KIC. Atomic hydrogen could induce delayed failure under constant displacement. The threshold stress intensity factor of hydrogen-induced delayed cracking, KIH, decreased linearly with diffusible hydrogen concentration C0, i.e., KIH (MPa m1/2) = KIC - 4.0C0 (ppm) (C0 > 0.5 ppm). Atomic hydrogen had no effect on impact toughness and fatigue properties when the C0 was low (C0 ≤ 0.5 ppm). The flakes decreased impact toughness and caused it to fluctuate. Atomic hydrogen increased the fatigue crack growth rate when the diffusible hydrogen concentration was high enough (C0 ≥ 2.5 ppm). The flakes increased and undulated the fatigue crack growth rate

  10. Signatures of Quantum-Tunneling Diffusion of Hydrogen Atoms on Water Ice at 10 K.

    Science.gov (United States)

    Kuwahata, K; Hama, T; Kouchi, A; Watanabe, N

    2015-09-25

    Reported here is the first observation of the tunneling surface diffusion of a hydrogen (H) atom on water ice. Photostimulated desorption and resonance-enhanced multiphoton ionization methods were used to determine the diffusion rates at 10 K on amorphous solid water and polycrystalline ice. H-atom diffusion on polycrystalline ice was 2 orders of magnitude faster than that of deuterium atoms, indicating the occurrence of tunneling diffusion. Whether diffusion is by tunneling or thermal hopping also depends on the diffusion length of the atoms and the morphology of the surface. Our findings contribute to a better understanding of elementary physicochemical processes of hydrogen on cosmic ice dust. PMID:26451552

  11. Schwinger variational calculation of ionization of hydrogen atoms for large momentum transfers

    Indian Academy of Sciences (India)

    K Chakrabarti

    2002-03-01

    Schwinger variational principle is used here to study large momentum transfer cases of electron and positron impact ionization of atomic hydrogen from the ground state at intermediate and moderately high energies. The results appear somewhat better compared to other theories.

  12. Electron capture by slow highly-charged neon and argon ions from molecular and atomic hydrogen

    International Nuclear Information System (INIS)

    Electron capture cross sections for low velocity (106-107 cm/s) highly charged Ne/sup q+/ (2 less than or equal to q less than or equal to 7) and Ar/sup q+/ (2 less than or equal to q less than or equal to 10) projectiles incident on molecular and atomic hydrogen targets have been measured. A recoil ion source that uses the collisions of fast heavy (1 MeV/amu) ions with target gas atoms was utilized to produce slow highly charged ions. Atomic hydrogen was produced by dissociating hydrogen molecules in a thermal oven. Measurements and analysis of the data for the atomic hydrogen oven target are discussed in detail. The measured absolute cross sections were compared with the published data and the predictions of theoretical models

  13. Detection of hot muonic hydrogen atoms emitted in vacuum using x-rays

    Energy Technology Data Exchange (ETDEWEB)

    Jacot-Guillarmod, R. (Fribourg Univ. (Switzerland)); Bailey, J.M. (Liverpool Univ. (United Kingdom)); Beer, G.A.; Knowles, P.E.; Mason, G.R.; Olin, A. (Victoria Univ., BC (Canada)); Beveridge, J.L.; Marshall, G.M. (TRIUMF, Vancouver, BC (Canada)); Brewer, J.H.; Forster, B.M. (British Columbia Univ., Vancouver, BC (Canada)); Huber, T.M. (Gustavus Adolphus Coll., St. Peter, MN (United States)); Kammel, P

    1992-01-01

    Negative muons are stopped in solid layers of hydrogen and neon. Muonic hydrogen atoms can drift to the neon layer where the muon is immediately transferred. It was found that the time structure of the muonic neon X-rays follows the exponential law where the rate is the same as the disappearance rate of [mu][sup -]p atoms. The pp[mu]-formation rate and the muon transfer rate to deuterium are deduced.

  14. Detection of hot muonic hydrogen atoms emitted in vacuum using x-rays

    International Nuclear Information System (INIS)

    Negative muons are stopped in solid layers of hydrogen and neon. Muonic hydrogen atoms can drift to the neon layer where the muon is immediately transferred. It was found that the time structure of the muonic neon X-rays follows the exponential law where the rate is the same as the disappearance rate of μ-p atoms. The ppμ-formation rate and the muon transfer rate to deuterium are deduced

  15. Detection of hot muonic hydrogen atoms emitted in vacuum using x-rays

    Energy Technology Data Exchange (ETDEWEB)

    Jacot-Guillarmod, R. [Fribourg Univ. (Switzerland); Bailey, J.M. [Liverpool Univ. (United Kingdom); Beer, G.A.; Knowles, P.E.; Mason, G.R.; Olin, A. [Victoria Univ., BC (Canada); Beveridge, J.L.; Marshall, G.M. [TRIUMF, Vancouver, BC (Canada); Brewer, J.H.; Forster, B.M. [British Columbia Univ., Vancouver, BC (Canada); Huber, T.M. [Gustavus Adolphus Coll., St. Peter, MN (United States); Kammel, P.; Zmeskal, J. [Oesterreichische Akademie der Wissenschaften, Vienna (Austria). Inst. fuer Mittelenergiephysik; Kunselman, A.R. [Wyoming Univ., Laramie, WY (United States); Petitjean, C. [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1992-12-31

    Negative muons are stopped in solid layers of hydrogen and neon. Muonic hydrogen atoms can drift to the neon layer where the muon is immediately transferred. It was found that the time structure of the muonic neon X-rays follows the exponential law where the rate is the same as the disappearance rate of {mu}{sup -}p atoms. The pp{mu}-formation rate and the muon transfer rate to deuterium are deduced.

  16. Evidence of wave-particle duality for single fast hydrogen atoms.

    Science.gov (United States)

    Schmidt, H T; Fischer, D; Berenyi, Z; Cocke, C L; Gudmundsson, M; Haag, N; Johansson, H A B; Källberg, A; Levin, S B; Reinhed, P; Sassenberg, U; Schuch, R; Simonsson, A; Støchkel, K; Cederquist, H

    2008-08-22

    We report the direct observation of interference effects in a Young's double-slit experiment where the interfering waves are two spatially separated components of the de Broglie wave of single 1.3 MeV hydrogen atoms formed close to either target nucleus in H++H2 electron-transfer collisions. Quantum interference strongly influences the results even though the hydrogen atoms have a de Broglie wavelength, lambda_{dB}, as small as 25 fm. PMID:18764612

  17. Structural, electronic and magnetic properties of 3d transition metal atom adsorbed germanene: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Pang, Qing, E-mail: pangqingjkd@163.com [College of Science, Xi' an University of Architecture and Technology, Xi' an 710055, Shaanxi (China); Li, Long; Zhang, Chun-Ling [College of Science, Xi' an University of Architecture and Technology, Xi' an 710055, Shaanxi (China); Wei, Xiu-Mei [College of Physics and Information Technology, Shaanxi Normal University, Xi' an 710062, Shaanxi (China); Song, Yu-Ling [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, Henan (China)

    2015-06-15

    The structural, electronic and magnetic properties of germanene adsorbed with 10 different 3d transition metal (TM) atoms have been investigated by using the spin-polarized DFT calculations. The 3d TM adatoms we considered prefer to bind to the hexagon hollow site of germanene, except Zn which favors to bind to the valley site. A strong covalent bonding character between TM adatom and germanene layer is found in most of TM/germanene adsorption systems. By means of adsorption, the germanene can exhibit various electronic and magnetic properties depending on the adatom species, such as nonmagnetic metal (Cu adsorption), nonmagnetic semiconductor (Ni or Zn adsorption), ferromagnetic metal (Cr or Mn adsorption), ferromagnetic semiconductor (V adsorption), and more particular, ferromagnetic half-metal (Sc, Ti, Fe or Co adsorption) with 100% spin-polarization at the Fermi level. In addition, Cr adatom introduces the largest magnetic moment in germanene, while Sc, Ti, V, Mn, Fe and Co adatoms all generate nearly integer magnetic moments. The effects of the on-site Coulomb interaction as well as the magnetic interaction between TM adatoms on the stability of the half-metallic TM/germanene systems are also considered, and the results show that the half-metallic states for the Sc/germanene and Ti/germanene are all robust. These ferromagnetic TM/germanene systems should have potential applications in the fields of two-dimensional spintronics devices. The analysis of the PDOS indicates the ferromagnetic property of the obtained TM/germanene systems mainly resulted from the spin-split of the TM 3d states. - Highlights: • Most of the 3d TM adatoms considered prefer to bind to the hexagon hollow site of germanene. • Strong covalent bonding between adatom and germanene is found in most of TM/germanene systems. • Germanene exhibits various electronic and magnetic properties depending on the adatom species. • The ferromagnetic property of TM/germanene systems mainly

  18. Dramatic effect of pore size reduction on the dynamics of hydrogen adsorbed in metal–organic materials

    KAUST Repository

    Nugent, Patrick

    2014-07-21

    The effects of pore size reduction on the dynamics of hydrogen sorption in metal-organic materials (MOMs) were elucidated by studying SIFSIX-2-Cu and its doubly interpenetrated polymorph SIFSIX-2-Cu-i by means of sorption, inelastic neutron scattering (INS), and computational modeling. SIFSIX-2-Cu-i exhibits much smaller pore sizes, which possess high H2 sorption affinity at low loadings. Experimental H2 sorption measurements revealed that the isosteric heat of adsorption (Qst) for H2 in SIFSIX-2-Cu-i is nearly two times higher than that for SIFSIX-2-Cu (8.6 vs. 4.6 kJ mol-1). The INS spectrum for H2 in SIFSIX-2-Cu-i is rather unique for a porous material, as only one broad peak appears at low energies near 6 meV, which simply increases in intensity with loading until the pores are filled. The value for this rotational transition is lower than that in most neutral metal-organic frameworks (MOFs), including those with open Cu sites (8-9 meV), which is indicative of a higher barrier to rotation and stronger interaction in the channels of SIFSIX-2-Cu-i than the open Cu sites in MOFs. Simulations of H2 sorption in SIFSIX-2-Cu-i revealed two hydrogen sorption sites in the MOM: direct interaction with the equatorial fluorine atom (site 1) and between two equatorial fluorine atoms on opposite walls (site 2). The calculated rotational energy levels and rotational barriers for the two sites in SIFSIX-2-Cu-i are in good agreement with INS data. Furthermore, the rotational barriers and binding energies for site 2 are slightly higher than that for site 1, which is consistent with INS results. The lowest calculated transition for the primary site in SIFSIX-2-Cu is also in good agreement with INS data. In addition, this transition in the non-interpenetrating material is higher than any of the sites in SIFSIX-2-Cu-i, which indicates a significantly weaker interaction with the host as a result of the larger pore size. This journal is © the Partner Organisations 2014.

  19. Effect of adsorbates on the formation of doubly excited He atoms during impact of He{sup 2+} ions on a Ni(1 1 0) surface

    Energy Technology Data Exchange (ETDEWEB)

    Busch, M.; Wethekam, S. [Humboldt-Universitaet zu Berlin, Institut fuer Physik, Newtonstrasse 15, D-12489 Berlin (Germany); Winter, H. [Humboldt-Universitaet zu Berlin, Institut fuer Physik, Newtonstrasse 15, D-12489 Berlin (Germany)], E-mail: winter@physik.hu-berlin.de

    2009-08-15

    The formation of doubly excited states of He atoms during impact of He{sup 2+} ions with projectile energies of 60-1000 eV under near-grazing angles of incidence of 5 deg. - 20 deg. on clean and adsorbate-covered Ni(1 1 0) surfaces is studied by means of Auger electron spectroscopy. Pronounced dependencies of electron spectra from autoionization of atoms in doubly excited 2s{sup 2}, 2s2p and 2p{sup 2} configurations on the coverage of the target surface with adsorbates are observed. These are directly related to work function changes, which are studied for the controlled adsorption of oxygen. Changes of the electron spectra on the target temperature are found for adsorbate-covered surfaces only, which puts into question recent interpretations of similar electron spectra in terms of a high local electron spin polarization of Ni(1 1 0) by an alternative interpretation based on thermal desorption or dissolution into bulk of surface contaminations. The formation of doubly excited states is studied for the oxygen p(2 x l) and p(3 x l) superstructures on Ni(1 1 0) in order to provide well-defined experimental data for theoretical investigations.

  20. Effect of adsorbates on the formation of doubly excited He atoms during impact of He2+ ions on a Ni(1 1 0) surface

    International Nuclear Information System (INIS)

    The formation of doubly excited states of He atoms during impact of He2+ ions with projectile energies of 60-1000 eV under near-grazing angles of incidence of 5 deg. - 20 deg. on clean and adsorbate-covered Ni(1 1 0) surfaces is studied by means of Auger electron spectroscopy. Pronounced dependencies of electron spectra from autoionization of atoms in doubly excited 2s2, 2s2p and 2p2 configurations on the coverage of the target surface with adsorbates are observed. These are directly related to work function changes, which are studied for the controlled adsorption of oxygen. Changes of the electron spectra on the target temperature are found for adsorbate-covered surfaces only, which puts into question recent interpretations of similar electron spectra in terms of a high local electron spin polarization of Ni(1 1 0) by an alternative interpretation based on thermal desorption or dissolution into bulk of surface contaminations. The formation of doubly excited states is studied for the oxygen p(2 x l) and p(3 x l) superstructures on Ni(1 1 0) in order to provide well-defined experimental data for theoretical investigations.

  1. Fracture mechanism of TiAl intermetallics caused by hydride and atomic hydrogen

    Institute of Scientific and Technical Information of China (English)

    高克玮; 王燕斌; 林志; 乔利杰; 褚武扬

    1999-01-01

    Hydrogen embrittlement (HE) of TiAl intermetallics was studied at room temperature. The results showed that there were two forms of HE in TiAl intermetallics, i.e. hydride HE and atomic HE. Most of hydrogen in TiAl intermetallics was transformed into hydrides at room temperature. The hydride exists as (TiAl)Hx for a low hydrogen concentration while it exists in several forms for a higher hydrogen concentration. Stress intensity factor KIC decreased with increase in hydride concentration. KIC decreased further when TiAl intermetallics were charged cathodically with hydrogen in 1 mol/L H2SO4 solution. Stress intensity factor during hydrogen charging KIH was about 50% KIC. 20% of the decrease was caused by hydrides while 30% was caused by atomic hydrogen. Mechanism of HE caused hydrides was the same as any other second phase in nature. Delayed fracture caused by atomic hydrogen resulted from hydrogen induced local plastic deformation.

  2. Hydrogen atoms can be located accurately and precisely by x-ray crystallography

    Science.gov (United States)

    Woińska, Magdalena; Grabowsky, Simon; Dominiak, Paulina M.; Woźniak, Krzysztof; Jayatilaka, Dylan

    2016-01-01

    Precise and accurate structural information on hydrogen atoms is crucial to the study of energies of interactions important for crystal engineering, materials science, medicine, and pharmacy, and to the estimation of physical and chemical properties in solids. However, hydrogen atoms only scatter x-radiation weakly, so x-rays have not been used routinely to locate them accurately. Textbooks and teaching classes still emphasize that hydrogen atoms cannot be located with x-rays close to heavy elements; instead, neutron diffraction is needed. We show that, contrary to widespread expectation, hydrogen atoms can be located very accurately using x-ray diffraction, yielding bond lengths involving hydrogen atoms (A–H) that are in agreement with results from neutron diffraction mostly within a single standard deviation. The precision of the determination is also comparable between x-ray and neutron diffraction results. This has been achieved at resolutions as low as 0.8 Å using Hirshfeld atom refinement (HAR). We have applied HAR to 81 crystal structures of organic molecules and compared the A–H bond lengths with those from neutron measurements for A–H bonds sorted into bonds of the same class. We further show in a selection of inorganic compounds that hydrogen atoms can be located in bridging positions and close to heavy transition metals accurately and precisely. We anticipate that, in the future, conventional x-radiation sources at in-house diffractometers can be used routinely for locating hydrogen atoms in small molecules accurately instead of large-scale facilities such as spallation sources or nuclear reactors.

  3. ESR study on hydrogen-atom abstraction in cryogenic organic solids

    International Nuclear Information System (INIS)

    The present paper summarizes our recent results on the hydrogen-atom abstraction from protiated alkane molecule by deuterium atoms in cryogenic deuterated organic solids, obtained by the X-band ESR and electron spin-echo measurements of the product alkyl radicals at cryogenic temperatures. (J.P.N.)

  4. Derivation of the dipole approximation from the exact transition probabilities for hydrogen atoms

    International Nuclear Information System (INIS)

    The usual dipole approximation for the transition probabilities for hydrogen atoms is derived from the exact transition probabilities by considering j = 1 photons only, neglecting retardation, and using an identity derived from the wave equation for the radial wave function for the atom

  5. Ionization of highly excited hydrogen atoms by a circularly polarized microwave field

    Energy Technology Data Exchange (ETDEWEB)

    Zakrzewski, J.; Delande, D.; Gay, J. (Laboratoire de Spectroscopie Hertzienne de l' Ecole Normale Superieure, Universite Pierre et Marie Curie, Tour 12, 4 place Jussieu, 75252 Paris CEDEX 05 (France)); Rzazewski, K. (Centrum Fizyki Teoretycznej, Polskiej Akademii Nauk, Aleja Lotnikow 32/46, 02668 Warsaw (Poland))

    1993-04-01

    Some quantum-mechanical results describing the ionization of initially highly excited hydrogen atoms by a strong, circularly polarized microwave field are presented. A simplified two-dimensional model of the atom is used. Discrepancies between various classical estimates for the low-frequency ionization threshold are resolved.

  6. Low-damage processing of CdTe(110) surfaces using atomic hydrogen

    International Nuclear Information System (INIS)

    We present the results of an AES, XPS, and LEED study of the reaction of oxide and contaminant overlayers on the CdTe(110) surface with atomic hydrogen. Exposure of an oxidized surface to a flux of atomic hydrogen produced by ''cracking'' ambient molecular hydrogen on a hot tungsten filament results in a rapid, quantitative removal of the oxide overlayer with substrate temperatures as low as 300 K to produce a stoichiometric surface free of contaminants which has sufficient surface order to produce a sharp (1x1) LEED pattern. copyright 1995 American Institute of Physics

  7. Low-damage processing of CdTe(110) surfaces using atomic hydrogen

    Science.gov (United States)

    Luo, Y.; Slater, D. A.; Osgood, R. M., Jr.

    1995-07-01

    We present the results of an AES, XPS, and LEED study of the reaction of oxide and contaminant overlayers on the CdTe(110) surface with atomic hydrogen. Exposure of an oxidized surface to a flux of atomic hydrogen produced by ``cracking'' ambient molecular hydrogen on a hot tungsten filament results in a rapid, quantitative removal of the oxide overlayer with substrate temperatures as low as 300 K to produce a stoichiometric surface free of contaminants which has sufficient surface order to produce a sharp (1×1) LEED pattern.

  8. Behavior of hydrogen ions, atoms, and molecules in alpha-boron studied using density functional calculations

    OpenAIRE

    Wagner, Philipp; Ewels, Christopher P.; Suarez-Martinez, Irene; Guiot, Vincent; Cox, Stephen F. J.; Lord, James S.; Briddon, Patrick R.

    2011-01-01

    We examine the behaviour of hydrogen ions, atoms and molecules in alpha-boron using density functional calculations. Hydrogen behaves as a negative-U centre, with positive H ions preferring to sit off-center on inter-layer bonds and negative H ions sitting preferably at in-plane sites between three B12 icosahedra. Hydrogen atoms inside B12 icosahedral cages are unstable, drifting off-center and leaving the cage with only a 0.09 eV barrier. While H0 is extremely mobile (diffusion barrier 0.25 ...

  9. Characterization of hot hydrogen-atom reactions by kinetic spectrography.

    Science.gov (United States)

    Tomalesky, R. E.; Sturm, J. E.

    1971-01-01

    The flash photolysis of hydrogen iodide in the presence of nitrous oxide, carbon dioxide, and water has been investigated by kinetic spectroscopy. Although the fraction of hydrogen iodide dissociated was very large, the only observable intermediate was imidogen. It was demonstrated that the rapid removal of imidogen and the apparent absence of hydroxyl radicals in each case is a result of the following two reactions, respectively: (1) NH + HI yields NH2 + I; and (2) OH + HI yields H2O + I.

  10. Effect of atomic ordering on environmental embrittlement of (Co, Fe)3V alloy in gaseous hydrogen

    Institute of Scientific and Technical Information of China (English)

    程晓英; 万晓景

    2002-01-01

    The diffusible hydrogen contents in precharged (Co,Fe)3V alloy were measured. It is found that atomic ordering can not promote hydrogen penetration in the (Co,Fe)3V alloy. The ultimate tensile strength (UTS) and ductilities in various condition were also investigated. The results show that the UTS and elongation of disordered alloy are higher than that of ordered one with fixed diffusible hydrogen content and (Co,Fe)3V alloy with ordered structure is highly susceptible to the embrittlement in hydrogen gas. The factor which may affect the susceptibility to the embrittlement of (Co,Fe)3V alloy in h ydrogen gas is mainly due to that the atomic ordering may accelerate the kinetics of the catalytic reaction for the dissociation of molecular hydrogen into atomic hydrogen. However, it can not be roled out that atomic ordering intensifies planar slip and restricts cross-slip at the grain boundaries and enhances the susceptibility of the alloy to hydrogen embrittlement.

  11. Ionization of hydrogen atom by electron impact in the presence of elliptically polarized laser field

    International Nuclear Information System (INIS)

    The problem of ionization in electron hydrogen atom collision in the presence of elliptically polarized laser field, is investigated. The use of the higher order modification of the atomic bound state wave function shows that there is a strong enhancement in the cross section when the laser frequency is half the atomic transition frequency. The dependence of the cross section on the polarization of the laser field is also discussed. (author). 3 refs., 2 figs

  12. New results in the theory of muonic atom formation in molecular hydrogen

    International Nuclear Information System (INIS)

    Muonic atom formation in molecular hydrogen proceeds in two stages. In the first stage, the mu-molecular complex (abμe)* is formed due to Coulomb capture of a muon by a hydrogen molecule (abee), and, in the second stage, the decay of the complex leads to exotic-atom formation. We consider various channels for the decay of the complex. The main competition channels are direct dissociation and Auger decay. The primary distribution of muonic atoms over quantum states and kinetic energy has been obtained taking into account the competition of the decay channels. (orig.)

  13. Hydrogen plasma and atomic oxygen treatments of diamond: Chemical versus morphological effects

    International Nuclear Information System (INIS)

    Chemical bonding and morphology of chemical vapor deposited diamond films were studied using high resolution electron energy loss spectroscopy and atomic force microscopy, following hydrogen plasma and atomic oxygen exposures. The hydrogen plasma exposure resulted in preferential etching of nondiamond carbon phases, selective etching of diamond facets, and termination of the diamond surfaces by sp3-C-H species. Exposure to atomic oxygen, on the other hand, produced significant chemical changes resulting in oxidized hydrocarbon ill defined top layer, while the morphology of the surface remained almost unchanged

  14. Atomically isolated nickel species anchored on graphitized carbon for efficient hydrogen evolution electrocatalysis

    Science.gov (United States)

    Fan, Lili; Liu, Peng Fei; Yan, Xuecheng; Gu, Lin; Yang, Zhen Zhong; Yang, Hua Gui; Qiu, Shilun; Yao, Xiangdong

    2016-02-01

    Hydrogen production through electrochemical process is at the heart of key renewable energy technologies including water splitting and hydrogen fuel cells. Despite tremendous efforts, exploring cheap, efficient and durable electrocatalysts for hydrogen evolution still remains as a great challenge. Here we synthesize a nickel-carbon-based catalyst, from carbonization of metal-organic frameworks, to replace currently best-known platinum-based materials for electrocatalytic hydrogen evolution. This nickel-carbon-based catalyst can be activated to obtain isolated nickel atoms on the graphitic carbon support when applying electrochemical potential, exhibiting highly efficient hydrogen evolution performance with high exchange current density of 1.2 mA cm-2 and impressive durability. This work may enable new opportunities for designing and tuning properties of electrocatalysts at atomic scale for large-scale water electrolysis.

  15. A compact design for a magnetic synchrotron to store beams of hydrogen atoms

    CERN Document Server

    van der Poel, Aernout P P; Softley, Timothy P; Bethlem, Hendrick L

    2015-01-01

    We present a design for an atomic synchrotron consisting of 40 hybrid magnetic hexapole lenses arranged in a circle. We show that for realistic parameters, hydrogen atoms with a velocity up to 600 m/s can be stored in a 1-meter diameter ring, which implies that the atoms can be injected in the ring directly from a pulsed supersonic beam source. This ring can be used to study collisions between stored hydrogen atoms and molecular beams of many different atoms and molecules. The advantage of using a synchrotron is two-fold: (i) the collision partners move in the same direction as the stored atoms, resulting in a small relative velocity and thus a low collision energy, and (ii) by storing atoms for many round-trips, the sensitivity to collisions is enhanced by a factor of 100-1000. In the proposed ring, the cross-sections for collisions between hydrogen, the most abundant atom in the universe, with any atom or molecule that can be put in a beam, including He, H$_2$, CO, ammonia and OH can be measured at energies...

  16. Experimental Q-dependence of the rotational J = 0-to-1 transition of molecular hydrogen adsorbed in single-wall carbon nanotube bundles

    International Nuclear Information System (INIS)

    Inelastic neutron scattering spectra of para-Hydrogen adsorbed in single-wall carbon nanotubes have been measured at 20 K, at different surface loadings, and at a set of kinematic trajectories. These show the presence of at least two different adsorption sites in the nanotube bundle. Only a weak hindrance to rotation is observed on the more adsorptive site which is preferentially occupied at low H2 concentrations while a completely free rotation was found at the second and weaker site where the determined centre-of-mass dynamics suggests H2-H2 distances similar to those on the graphite surface and in the bulk solid

  17. Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces

    Science.gov (United States)

    Ruiz, Victor G.; Liu, Wei; Tkatchenko, Alexandre

    2016-01-01

    Modeling the adsorption of atoms and molecules on surfaces requires efficient electronic-structure methods that are able to capture both covalent and noncovalent interactions in a reliable manner. In order to tackle this problem, we have developed a method within density-functional theory (DFT) to model screened van der Waals interactions (vdW) for atoms and molecules on surfaces (the so-called DFT+vdWsurf method). The relatively high accuracy of the DFT+vdWsurf method in the calculation of both adsorption distances and energies, as well as the high degree of its reliability across a wide range of adsorbates, indicates the importance of the collective electronic effects within the extended substrate for the calculation of the vdW energy tail. We examine in detail the theoretical background of the method and assess its performance for adsorption phenomena including the physisorption of Xe on selected close-packed transition metal surfaces and 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) on Au(111). We also address the performance of DFT+vdWsurf in the case of non-close-packed surfaces by studying the adsorption of Xe on Cu(110) and the interfaces formed by the adsorption of a PTCDA monolayer on the Ag(111), Ag(100), and Ag(110) surfaces. We conclude by discussing outstanding challenges in the modeling of vdW interactions for studying atomic and molecular adsorbates on inorganic substrates.

  18. Excitation and charge transfer in low-energy hydrogen atom collisions with neutral atoms: Theory, comparisons, and application to Ca

    CERN Document Server

    Barklem, Paul S

    2016-01-01

    A theoretical method for the estimation of cross sections and rates for excitation and charge transfer processes in low-energy hydrogen atom collisions with neutral atoms, based on an asymptotic two-electron model of ionic-covalent interactions in the neutral atom-hydrogen atom system, is presented. The calculation of potentials and non-adiabatic radial couplings using the method is demonstrated. The potentials are used together with the multi-channel Landau-Zener model to calculate cross sections and rate coefficients. The main feature of the method is that it employs asymptotically exact atomic wavefunctions, which can be determined from known atomic parameters. The method is applied to Li+H, Na+H, and Mg+H collisions, and the results compare well with existing detailed full-quantum calculations. The method is applied to the astrophysically important problem of Ca+H collisions, and rate coefficients are calculated for temperatures in the range 1000-20000 K.

  19. Effects of carbon coating on interaction of hydrogen atoms and molecules with palladium surface and on permeation of hydrogen through palladium membranes

    Energy Technology Data Exchange (ETDEWEB)

    Doroshin, A.Yu.; Livshits, A.I.; Samartsev, A.A.

    1985-08-01

    Studies were conducted on the interaction and permeation of hydrogen atoms and molecules with carbon-coated and uncoated 20 ..mu..-thick palladium films, since such studies may contribute to a better understanding of heterogeneous catalysis involving hydrogen. The data showed that carbonization of the palladium surface markedly decreases the rate of dissociative diffusion of hydrogen molecules and that, in distinction to noncoated surfaces, the rate constants show a strong dependence on the temperature of palladium. As a result of passivation by carbon, the permeability of palladium membranes to hydrogen shows a pronounced drop at low hydrogen pressures. Concomitantly, the probability of diffusion of hydrogen atoms striking the surface remains high (ca. 10/sup -2/) and is unaffected by the temperature of the metal. In view of this, the membranes show high selectivity for hydrogen atoms vis-a-vis hydrogen molecules. The putative mechanism proposed to account for this selectivity assumes that chemically active hydrogen atoms bind more strongly to the surface, and that their desorption into the gas phase is virtually an impossibility. Migrating on the surface, such atoms are more likely to encounter active sites and diffuse into the metal rather than encounter other hydrogen atoms and recombine to yield hydrogen molecules. 29 references, 3 figures.

  20. Band structure and decay channels of thorium-229 low-lying isomeric state for ensemble of thorium atoms adsorbed on calcium fluoride

    International Nuclear Information System (INIS)

    The results are presented on the study of the electronic structure of thorium atoms adsorbed by the liquid atomic layer deposition from aqueous solution of thorium nitrate on the surface of CaF2. The chemical state of the atoms and the change of the band structure in the surface layers of Th/CaF2 system on CaF2 substrate were investigated by XPS and REELS techniques. It was found that REELS spectra for Th/CaF2 system include peaks in the region of low energy losses (3-7 eV) which are missing in the similar spectra for pure CaF2. It is concluded that the presence of the observed features in the REELS spectra is associated with the chemical state of thorium atoms and is caused by the presence of uncompensated chemical bonds at the Th/CaF2 interface, and, therefore, by the presence of unbound 6d- and 7s-electrons of thorium atoms. Assuming the equivalence of the electronic configuration of thorium-229 and thorium-232 atoms, an estimate was made on the time decay of the excited state of thorium-229 nuclei through the channel of the electron conversion. It was found that the relaxation time is about 40 μs for 6d-electrons, and about 1 μs for 7s-electrons. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Positron scattering from hydrogen atom with screened Coulomb potentials

    International Nuclear Information System (INIS)

    Elastic positron-hydrogen collisions with screened Coulomb potentials have been investigated using a second-order distorted wave Born approximation in the momentum space. Two types of potentials have been considered, namely, static screened Coulomb potential and exponential cosine-screened Coulomb potential. Using a simple variationally determined hydrogenic wave function it has been possible to obtain the scattering amplitude in a closed form. A detailed study has been made on the differential and total cross sections in the energy range 20–300 eV

  2. Dynamics of the molecular and atomic mechanisms for the hydrogen-iodine exchange reaction.

    Science.gov (United States)

    Raff, L. M.; Thompson, D. L.; Sims, L. B.; Porter, R. N.

    1972-01-01

    The molecular and atomic mechanisms for the hydrogen-iodine exchange reaction are treated theoretically by means of extensive classical trajectories calculated on a reasonable potential energy surface on which the single adjustable parameter is the iodine-core effective charge. The analysis shows the molecular mechanism to be dynamically forbidden, but gives an over-all rate constant for the atomic mechanism that is in agreement with the experimental values. It is indicated that the formation of a weak H2I complex plays an important dynamical role if the atomic mechanism is limited to reactions with collision complexes involving no more than two hydrogen atoms and two iodine atoms. Excellent agreement with experiment is obtained for the rate constant for the recombination I+I+H2 yields I2+H2 and its negative temperature coefficient.

  3. Exotic atoms: Muonic atoms into vacuum from solid hydrogen. Technical progress report, February 1, 1994--January 31, 1995

    Energy Technology Data Exchange (ETDEWEB)

    Kunselman, R.

    1993-12-31

    The experiments use various solid hydrogen layers to form various muonic hydrogen isotopes that escape into vacuum. The method relies on transfer of the muon from protium to either a deuteron or a triton. The resulting muonic deuterium or muonic tritium will not immediately thermalize because of the very low elastic cross sections, and may be emitted from the surface of the layer. Measurements which detect decay electrons, muonic x-rays, and fusion products have been used to study the processes. A target has been constructed which exploits muonic atom emission in order to learn more about the energy dependence of transfer and muon molecular formation.

  4. Exotic atoms: Muonic atoms into vacuum from solid hydrogen. Technical progress report, February 1, 1994--January 31, 1995

    International Nuclear Information System (INIS)

    The experiments use various solid hydrogen layers to form various muonic hydrogen isotopes that escape into vacuum. The method relies on transfer of the muon from protium to either a deuteron or a triton. The resulting muonic deuterium or muonic tritium will not immediately thermalize because of the very low elastic cross sections, and may be emitted from the surface of the layer. Measurements which detect decay electrons, muonic x-rays, and fusion products have been used to study the processes. A target has been constructed which exploits muonic atom emission in order to learn more about the energy dependence of transfer and muon molecular formation

  5. Use of Ni/NixB Nanoparticles as a Novel Adsorbent for the Preconcentration of Mercury Species prior to Cold Vapor-Atomic Fluorescence Spectrometric Determination.

    Science.gov (United States)

    Yayayürük, Onur; Henden, Emür

    2016-01-01

    A selective matrix separation/enrichment method, utilizing a simple batch procedure with nickel/nickel boride (Ni/NixB) nanoparticles was proposed for the determination of inorganic mercury(II), Hg(2+) and methyl mercury(I), CH3Hg(+) in waters prior to cold vapor-atomic fluorescence spectrometry (CV-AFS). The Ni/NixB nanoparticles, were synthesized by the chemical reduction of Ni(II) to Ni/NixB. The novel adsorbent was selective to Hg(2+) and CH3Hg(+) species between pH values of 4 - 10. Both of the mercury species were recovered from the adsorbent using 1.0 mol L(-1) hot HNO3 with high efficiency. It was observed that the adsorbent selectively removed Hg(2+) and CH3Hg(+) from the bulk solution in the presence of several competitor ions (As(3+), Sb(3+), Pb(2+), Zn(2+), Cu(2+), Cd(2+) and Fe(3+)) with ≥96% adsorption. The limit of detection (3σ above blank) was found to be 1.8 ng L(-1) with a preconcentration factor of 20. The validation of the method was tested through spike recovery experiments with several water samples (tap and seawater) at μg L(-1) concentration levels, and all recovery values were found to vary between 95 and 105%. PMID:27506713

  6. Plasma power source based on a catalytic reaction of atomic hydrogen measured by water bath calorimetry

    International Nuclear Information System (INIS)

    Extreme ultraviolet (EUV) spectroscopy was recorded on microwave discharges of helium with 2% hydrogen. Novel emission lines were observed with energies of q x 13.6 eV, where q=1, 2, 3, 4, 6, 7, 8, 9, 11 or these discrete energies less 21.2 eV corresponding to inelastic scattering of these photons by helium atoms due to excitation of He (1s2) to He (1s12p1). The average hydrogen atom temperature was measured to be 180-210 eV versus ∼3 eV for pure hydrogen. The electron temperature Te for helium-hydrogen was 30,500±5% K compared to 7400±5% K for pure helium. Dominant He+ emission and an intensification of the plasma emission observed when He+ was present with atomic hydrogen demonstrated the role of He+ as a catalyst. Using water bath calorimetry, excess power was observed from the helium-hydrogen plasma compared to control krypton plasma. For example, for an input of 8.1 W, the total plasma power of the helium-hydrogen plasma measured by water bath calorimetry was 30.0 W corresponding to 21.9 W of excess power in 3 cm3. The excess power density and energy balance were high, 7.3 W/cm3 and -2.9x104 kJ/mole H2, respectively

  7. Centaurus A : Morphology and kinematics of the atomic hydrogen

    NARCIS (Netherlands)

    Struve, C.; Oosterloo, T. A.; Morganti, R.; Saripalli, L.

    2010-01-01

    We present new ATCA 21-cm line observations of the neutral hydrogen in the nearby radio galaxy Centaurus A. We image in detail (with a resolution down to 7 '', similar to 100 pc) the distribution of HI along the dust lane. Our data have better velocity resolution and better sensitivity than previous

  8. First-principles calculation for the effect of hydrogen atoms on the mobility of a screw dislocation in BCC iron

    International Nuclear Information System (INIS)

    Effect of hydrogen atoms on the mobility of a screw dislocation in BCC iron has been evaluated using the first-principles calculation. The stable position of a hydrogen atom is found to be near the screw dislocation core and inside the core respectively when the dislocation is at the easy-core or hard-core configuration in BCC iron. The intrinsically unstable hard-core configuration of the screw dislocation is stabilized when a hydrogen atom is trapped inside the core. On the basis of this first-principles result, an elastic string model of a dislocation is developed to predict the kink motion in the presence of a hydrogen atom. It is found that a double-kink formation is facilitated when a hydrogen atom is located near a dislocation line, however, a kink motion is retarded when a hydrogen atom is behind the kink. (author)

  9. Hydrogen passivation effects on carbon dangling bond defects accompanying a nearby hydrogen atom in p-type Cd diamond

    Energy Technology Data Exchange (ETDEWEB)

    Mizuochi, N. [Graduate School of Library, Information and Media Studies, University of Tsukuba, 1-2 Kasuga, Tsukuba-City, Ibaraki 305-8550 (Japan) and Diamond Research Center, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan) and CREST JST - Japan Science and Technology (Japan)]. E-mail: mizuochi@slis.tsukuba.ac.jp; Ogura, M. [Diamond Research Center, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); CREST JST (Japan Science and Technology) (Japan); Isoya, J. [Graduate School of Library, Information and Media Studies, University of Tsukuba, 1-2 Kasuga, Tsukuba-City, Ibaraki 305-8550 (Japan); Diamond Research Center, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Okushi, H. [Diamond Research Center, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); CREST JST (Japan Science and Technology) (Japan); Yamasaki, S. [Diamond Research Center, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); CREST JST (Japan Science and Technology) (Japan); Institute of Applied Physics, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, 305-8577 (Japan)

    2006-04-01

    Hydrogen (deuterium) passivation effects on carbon dangling bond defects accompanying a nearby hydrogen atom (H1') in boron-doped Cd homoepitaxial diamond films were investigated by electron paramagnetic resonance (EPR). Deuterium was incorporated into the films using microwave deuterium plasma at 673 K for 22 h. Incorporation of deuterium was confirmed by the passivation of boron acceptors. From the comparison of the EPR signal intensity before and after the deuterium plasma exposure, it was revealed that H1' could not be passivated by the present condition. From these, the high stability of H1' was indicated.

  10. Hydrogen atom wave function and eigen energy in the Rindler space

    CERN Document Server

    Dai, De-Chang

    2016-01-01

    We study the hydrogen atom eigenstate energy and wave function in the Rindler space. The probability distribution is tilted because the electric field of the nucleus is no longer spherically symmetric. The hydrogen atom therefore cannot be treated exactly in the same way as what it is in an inertial frame. We also find that if the external force accelerates only the nucleus and then the nucleus accelerates its surrounding electrons through electromagnetic force, the electrons can tunnel through the local energy gap and split the hydrogen atom into an ion. This is similar to what one expects from the Stark effect. However, the critical acceleration is about $3\\times 10^{22} m/s^2$. It is well beyond the gravitational acceleration on a regular star surface.

  11. Hydrogenation-induced atomic stripes on the 2 H -MoS2 surface

    Science.gov (United States)

    Han, Sang Wook; Yun, Won Seok; Lee, J. D.; Hwang, Y. H.; Baik, J.; Shin, H. J.; Lee, Wang G.; Park, Young S.; Kim, Kwang S.

    2015-12-01

    We report that the hydrogenation of a single crystal 2 H -MoS2 induces a novel-intermediate phase between 2H and 1T phases on its surface, i.e., the large-area, uniform, robust, and surface array of atomic stripes through the intralayer atomic-plane gliding. The total energy calculations confirm that the hydrogenation-induced atomic stripes are energetically most stable on the MoS2 surface between the semiconducting 2H and metallic 1T phase. Furthermore, the electronic states associated with the hydrogen ions, which is bonded to sulfur anions on both sides of the MoS2 surface layer, appear in the vicinity of the Fermi level (EF) and reduces the band gap. This is promising in developing the monolayer-based field-effect transistor or vanishing the Schottky barrier for practical applications.

  12. Fate of Accidental Symmetries of the Relativistic Hydrogen Atom in a Spherical Cavity

    CERN Document Server

    Al-Hashimi, M H; Wiese, U -J

    2015-01-01

    The non-relativistic hydrogen atom enjoys an accidental $SO(4)$ symmetry, that enlarges the rotational $SO(3)$ symmetry, by extending the angular momentum algebra with the Runge-Lenz vector. In the relativistic hydrogen atom the accidental symmetry is partially lifted. Due to the Johnson-Lippmann operator, which commutes with the Dirac Hamiltonian, some degeneracy remains. When the non-relativistic hydrogen atom is put in a spherical cavity of radius $R$ with perfectly reflecting Robin boundary conditions, characterized by a self-adjoint extension parameter $\\gamma$, in general the accidental $SO(4)$ symmetry is lifted. However, for $R = (l+1)(l+2) a$ (where $a$ is the Bohr radius and $l$ is the orbital angular momentum) some degeneracy remains when $\\gamma = \\infty$ or $\\gamma = \\frac{2}{R}$. In the relativistic case, we consider the most general spherically and parity invariant boundary condition, which is characterized by a self-adjoint extension parameter. In this case, the remnant accidental symmetry is ...

  13. Nucleon Polarizabilities: from Compton Scattering to Hydrogen Atom

    CERN Document Server

    Hagelstein, Franziska; Pascalutsa, Vladimir

    2015-01-01

    We review the current state of knowledge of the nucleon polarizabilities and of their role in nucleon Compton scattering and in hydrogen spectrum. We discuss the basic concepts, the recent lattice QCD calculations and advances in chiral effective-field theory. On the experimental side, we review the ongoing programs aimed to measure the nucleon (scalar and spin) polarizabilities via the Compton scattering processes, with real and virtual photons. A great part of the review is devoted to the general constraints based on unitarity, causality, discrete and continuous symmetries, which result in model-independent relations involving nucleon polarizabilities. We (re-)derive a variety of such relations and discuss their empirical value. The proton polarizability effects are presently the major sources of uncertainty in the assessment of the muonic hydrogen Lamb shift and hyperfine structure. Recent calculations of these effects are reviewed here in the context of the "proton-radius puzzle". We conclude with summary...

  14. Atoms in hydrogen plasma in strong electric fields

    International Nuclear Information System (INIS)

    Two-particle states of a hydrogen plasma under the influence of a homogeneous strong electric field and of the density are investigated. The complex rotated Stark-Coulomb-Schroedinger equation was solved analytically using complex power series expansions. In this technique one works with square integrable eigenfunctions. Density effects were taken into account as a second-order perturbation of those polynoms. Real and imaginary parts of the energies are determined which give information about location and width of the states

  15. Desulfurization of chalcopyrite and molybdenite by atomic hydrogen

    International Nuclear Information System (INIS)

    Molybdenite (MoS2) desulfurization by monatomic hydrogen in 625-800 K range was studied using helium as diluent gas. Desulfurization degree at 680 K equals 9%. Temperature growth elevates sulfur content in molybdenite. The effect of initial molybdenite enrichment with temperature growth up to 800 K is probably caused by removal of reduced molybdenum capable to form oxide in the presence of traces of oxygen contained in inert diluent gas

  16. Dephenolization of stored olive-mill wastewater, using four different adsorbing matrices to attain a low-cost feedstock for hydrogen photo-production.

    Science.gov (United States)

    Padovani, Giulia; Pintucci, Cristina; Carlozzi, Pietro

    2013-06-01

    This investigation deals with the conversion of olive-mill wastewater (OMW) into several feedstocks suitable for hydrogen photo-production. The goal was reached by means of two sequential steps: (i) a pre-treatment process of stored-OMW for the removal of polyphenols, which made it possible to obtain several effluents, and (ii) a photo-fermentative process for hydrogen production by means of Rhodopseudomonas palustris sp. Four different adsorbent matrices (Azolla, granular active carbon, resin, and zeolite) were used to dephenolize stored-OMW. The four liquid fractions attained by using the above process created the same number of effluents, and these were diluted with water and then used for hydrogen photo-production. The maximum hydrogen production rate (14.31 mL/L/h) was attained with the photo-fermenter containing 25% of the effluent, which came from the pre-treatment of stored-OMW using granular active carbon. Using the carbon effluent as feedstock, the greatest light conversion efficiency of 2.29% was achieved. PMID:23612177

  17. Hydrogen Embrittlement of Metals: Atomic hydrogen from a variety of sources reduces the ductility of many metals.

    Science.gov (United States)

    Rogers, H C

    1968-03-01

    Hydrogen interacts with many metals to reduce their ductility (2) and frequently their strength also. It enters metals in the atomic form, diffusing very rapidly even at normal temperatures. During melting and fabrication, as well as during use, there are various ways in which metals come in contact with hydrogen and absorb it. The absorbed hydrogen may react irreversibly with oxides or carbides in some metals to produce a permanently degraded structure. It may also recombine at internal surfaces of defects of various types to form gaseous molecular hydrogen under pressures sufficiently high to form metal blisters when the recombination occurs near the outer surface. In other metals, brittle hydrides that lower the mechanical properties of the metal are formed. Another type of embrittlement is reversible, depending on the presence of hydrogen in the metal lattice during deformation for its occurrence. Under some conditions the failure may be delayed for long periods. A number of different mechanisms have been postulated to explain reversible embrittlement. According to some theories hydrogen interferes with the processes of plastic deformation in metals, while according to others it enhances the tendency for cracking. PMID:17775040

  18. Self-interaction in Green's-function theory of the hydrogen atom

    OpenAIRE

    Nelson, W.; Bokes, P.; Rinke, P.; Godby, R.

    2007-01-01

    Atomic hydrogen provides a unique test case for computational electronic structure methods, since its electronic excitation energies are known analytically. With only one electron, hydrogen contains no electronic correlation and is therefore particularly susceptible to spurious self-interaction errors introduced by certain computational methods. In this paper we focus on many-body perturbation theory (MBPT) in Hedin’s GW approximation. While the Hartree-Fock and the exact MBPT self-energy are...

  19. Quenching-independent fluorescence measurements of atomic hydrogen with photoionization controlled-loss spectroscopy

    International Nuclear Information System (INIS)

    Quenching-independent fluorescence by atomic hydrogen has been measured with photoionization controlled-loss spectroscopy (PICLS) in stoichiometric and fuel-rich premixed H2/O2/N2 flames at a pressure of 20 Torr. These measurements are compared with conventional fluorescence measurements in the same flames. When matched in the postflame zone, the two sets of measurements diverge in the preheat zone between the burner surface and the peak of the fluorescence profiles. This divergence, caused by changes in the local quenching rate coefficient, shows the utility of PICLS for determining the kinetics of atomic hydrogen in the preheat zone

  20. Two-colour three-photon transitions in a hydrogen atom embedded in Debye plasmas

    International Nuclear Information System (INIS)

    We sketch two-colour three-photon bound-bound transitions in hydrogen atoms embedded in weakly coupled plasmas. In the present context, analytical wavefunctions are used for initial and final states along with the pseudostate summation technique for intermediate states. The analytical wavefunctions are obtained from the modified wavefunctions for the screening Coulomb potential (Debye model) using the Ritz variation method. The resonance enhancement frequencies are varied with the Debye length. The results reveal plasma effects on the three-photon bound-bound transition amplitudes for the plasma-imbedded hydrogen atom.

  1. An integral transform solution for the one-dimensional hydrogen atom

    International Nuclear Information System (INIS)

    The one-dimensional Schroedinger equation for the hydrogen atom is shown to be solvable in terms of an integral transform originally due to Bateman. Two sets of wave functions are obtained; the first set consists of polynomials that correspond to the integer principal quantum numbers and the second set consists of infinite series that corresponds to the non-integer principal quantum numbers. The results prove conclusively that all states of the one-dimensional hydrogen atom are non-degenerate and that the concept of degeneracy due to different parity about the origin does not apply here. (author)

  2. Exact semi-relativistic model for ionization of atomic hydrogen by electron impact

    OpenAIRE

    Attaourti, Y.; Taj, S.; Manaut, B.

    2004-01-01

    We present a semi-relativistic model for the description of the ionization process of atomic hydrogen by electron impact in the first Born approximation by using the Darwin wave function to describe the bound state of atomic hydrogen and the Sommerfeld-Maue wave function to describe the ejected electron. This model, accurate to first order in $Z/c$ in the relativistic correction, shows that, even at low kinetic energies of the incident electron, spin effects are small but not negligible. Thes...

  3. Enhanced stability of hydrogen atoms at the graphene/graphane interface of nanoribbons

    OpenAIRE

    Ao, Z. M.; Hernández-Nieves, A. D.; Peeters, F.M.; S. Li

    2010-01-01

    The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86 and 3.17 eV, respectively, while the diffusion barrier of an isolated H atom on pristine graphene was only ~0.3 eV. These results unambiguously demonstrate that the thermal stability of GGNRs can be enhanced significantly by increasing the hydrogen diffusi...

  4. Adsorption and recombination of hydrogen atoms on a model graphite surface. [in interstellar space

    Science.gov (United States)

    Aronowitz, S.; Chang, S.

    1985-01-01

    The adsorption and recombination of atomic hydrogen on a model graphite grain have been examined in a series of calculations in which a modified, iterative, extended Hueckel program was used. The hydrogen atom is found to be chemisorbed at a site with a zero-point binding energy of 0.7 eV and at an equilibrium distance of 2.25 A above the site. Despite a barrier of about 0.4 eV between adjacent sites, calculations suggest that at temperatures as low as 10 K, an H atom will tunnel through to adjacent sites in less than one nanosecond. However, a potential barrier to the recombination of two hydrogen atoms has been found which displays high sensitivity to the mutual arrangement of the two hydrogen atoms with respect to the graphite surface. Results show that at very low temperatures, recombinations can occur only by tunneling. Consistent with experiment, the region in which H2 begins to form exhibits a repulsive potential with respect to possible chemisorption of the incipient H2 entity.

  5. Two puzzling problems in explanation of the linear Stark effect of hydrogen atom and space quantization of the dipole moment

    OpenAIRE

    You, Pei-Lin; Huang, Xiang-You

    2008-01-01

    The linear Stark effect for the first excited state of the hydrogen atom shows that, in the unperturbed states, the atom has a permanent electric dipole moment (EDM) of magnitude 3eao (ao is Bohr radius). The EDM is not induce by the external field but is inherent behavior of the atom. But the calculation of quantum mechanics tells us that unperturbed states of hydrogen atom have no EDM! In the effect, two of four states have no energy shift. What are the EDM of the hydrogen atoms in the two ...

  6. Stability of the hydrogen atom of classical electrodynamics

    CERN Document Server

    De Luca, J

    2004-01-01

    We study the stability of the circular orbits of the electromagnetic two-body problem of classical electrodynamics. We introduce the concept of resonant dissipation, i.e. a motion that radiates the center-of-mass energy while the interparticle distance performs bounded oscillations about a metastable orbit. The stability mechanism is established by the existence of a quartic resonant constant generated by the stiff eigenvalues of the linear stability problem. This constant bounds the particles together during the radiative recoil. The condition of resonant dissipation predicts angular momenta for the metastable orbits in reasonable agreement with the Bohr atom. The principal result is that the emission lines agree with the predictions of quantum electrodynamics (QED) with 1 percent average error even up to the $40^{th}$ line. Our angular momenta depend logarithmically on the mass of the heavy body, such that the deuterium and the muonium atoms have essentially the same angular momenta, in agreement with QED. ...

  7. Gravitational Corrections to the Energy-Levels of a Hydrogen Atom

    CERN Document Server

    Zhao, Zhen-Hua; Li, Xi-Guo

    2007-01-01

    The first order perturbations of the energy levels of a hydrogen atom in central internal gravitational field are investigated. The internal gravitational field is produced by the mass of the atomic nucleus. The energy shifts are calculated for the relativistic 1S, 2S, 2P, 3S, 3P, 3D, 4S and 4P levels with Schwarzschild metric. The calculated results show that the gravitational corrections are sensitive to the total angular momentum quantum number.

  8. Do Spin State and Spin Density Affect Hydrogen Atom Transfer Reactivity?

    OpenAIRE

    Saouma, Caroline T.; Mayer, James M.

    2013-01-01

    The prevalence of hydrogen atom transfer (HAT) reactions in chemical and biological systems has prompted much interest in establishing and understanding the underlying factors that enable this reactivity. Arguments have been advanced that the electronic spin state of the abstractor and/or the spin-density at the abstracting atom are critical for HAT reactivity. This is consistent with the intuition derived from introductory organic chemistry courses. Herein we present an alternative view on t...

  9. Hydrogen-Atom Attack on Methyl Viologen in Aqueous Solution Studied by Pulse Radiolysis

    DEFF Research Database (Denmark)

    Solar, S.; Solar, W.; Getoff, N.;

    1984-01-01

    Using hydrogen at high pressures of up to 150 bar (0.12 mol dm–3 H2) as an OH scavenger in aqueous MV2+ solutions (pH 1) it is possible to differentiate between two kinds of transient formed simultaneously by H-atom attack on methyl viologen. One of them is assigned to an H adduct on the N atom, ......–7); its absorption spectrum does not change in this pH range....

  10. Ionization of hydrogen atom by X-ray absorption in the presence of optical laser field

    International Nuclear Information System (INIS)

    The absorption of X-rays in hydrogen atom considering the irradiation of the target by an intense optical laser of frequency ω is studied. It is found that the terms of the modified scattering amplitude has different dependence on polarization vectors of X-ray fields and laser fields. There is resonance in the differential cross section for absorption at different frequencies when ω (the laser frequency) becomes nearly equal to atomic transition frequency. (author). 21 refs., 2 figs

  11. Laser-induced reaction of Yb atoms with hydrogen chloride in the gas phase

    International Nuclear Information System (INIS)

    The results are presented of an investigation of the reaction of ytterbium atoms with hydrogen chloride initiated by laser radiation resonant with the 1S/sub O/-3P1 intercombination transition. The rate constant of extinction of the excited state of the ytterbium atom by a molecular reagent was measured: k/sub d/ = (6.4 +- 1.5) x 10-10 cm3sec

  12. Vacuum polarization in hydrogen like relativistic atom: g-factor of bound electrons

    International Nuclear Information System (INIS)

    The vacuum polarization contribution to the bound electron g-factor of the hydrogen-like atom basic state is considered. The finite expression for the correction is obtained in terms of the summarized hypergeometric functions and it represents the Zα parameters function and orbital particle (electron or muon) relation to the particle mass in the vacuum loop. Various asymptotes of the obtained expression both for ordinary and muon atoms are presented

  13. Sensitive detection of fast, neutral hydrogen atoms for the Bound Beta-Decay (BoB) experiment

    International Nuclear Information System (INIS)

    We are currently exploring methods to detect hydrogen atoms with 325.7 eV kinetic energy. These atoms form the decay signature of the theoretically-predicted three-body decay of the neutron into a hydrogen atom and an anti-neutrino. The challenge in designing and building such a hydrogen detector lies in the small predicted branching ratio for this decay (10-6 of the three-body decay), the low energy of the atoms and the requirement to identify them over background hydrogen. This talk describes our preliminary work investigating three possible detection schemes: quenching of H(2s) atoms and subsequent detection of the resulting Lyman-α photon, charge-exchange of hydrogen atoms in argon gas and laser ionisation.

  14. The application of atomic hydrogen effects in silicon and silicon electronic devices technologies

    International Nuclear Information System (INIS)

    An overview of atomic hydrogen effects on the properties of monocrystalline Czochralski-grown (Cz) as well as polycrystalline silicon is presented. The hydrogen passivation of defects and impurities as well as enhancement of radiation hardness was observed. It is shown that the atomic hydrogen acts as a catalyst and can significantly enhance the rate of thermal donors formation in p-type Cz Si. This effect is used for the production of the n-p, p-n-p and n-p-n silicon based device structures. The depths of the p-n junctions are dependent on the injected hydrogen ion dose and on the thermal pre-treatments as well as interstitial oxygen concentration in Cz Si. It was shown that the buried defect layers created by high-energy hydrogen or helium implantation act as a good getter centers for hydrogen at appropriate heat treatment with the following hydrogenation. The use of this method for the realisation of an kind of SMART-CUT technology is discussed

  15. Nucleon polarizabilities: From Compton scattering to hydrogen atom

    Science.gov (United States)

    Hagelstein, Franziska; Miskimen, Rory; Pascalutsa, Vladimir

    2016-05-01

    We review the current state of knowledge of the nucleon polarizabilities and of their role in nucleon Compton scattering and in hydrogen spectrum. We discuss the basic concepts, the recent lattice QCD calculations and advances in chiral effective-field theory. On the experimental side, we review the ongoing programs aimed to measure the nucleon (scalar and spin) polarizabilities via the Compton scattering processes, with real and virtual photons. A great part of the review is devoted to the general constraints based on unitarity, causality, discrete and continuous symmetries, which result in model-independent relations involving nucleon polarizabilities. We (re-)derive a variety of such relations and discuss their empirical value. The proton polarizability effects are presently the major sources of uncertainty in the assessment of the muonic hydrogen Lamb shift and hyperfine structure. Recent calculations of these effects are reviewed here in the context of the "proton-radius puzzle". We conclude with summary plots of the recent results and prospects for the near-future work.

  16. Atomic and molecular hydrogen from Titan in the Kronian magnetosphere

    Science.gov (United States)

    Eviatar, Aharon; Podolak, Morris; Richardson, John D.

    1990-01-01

    The question of the neutral gas and plasma population in the region of the Kronian magnetosphere, outside the plasma mantle and inside the magnetopause, dominated by the efflux of Titan's atmosphere is considered. A model that has been used successfully to describe the inner magnetosphere is applied to this region under constraints derived from the plasma science and ultraviolet spectrometer experiments on Voyager. It is shown that it is not possible to reconcile the results of these two experiments simultaneously with the values of the atomic and molecular source strengths of the atmosphere of Titan extant in the literature. The possible sources of the discrepancy are delineated.

  17. Band structure and decay channels of thorium-229 low-lying isomeric state for ensemble of thorium atoms adsorbed on calcium fluoride

    Energy Technology Data Exchange (ETDEWEB)

    Borisyuk, Petr V.; Vasilyev, Oleg S.; Krasavin, Andrey V.; Troyan, Victor I. [National Research Nuclear University ' ' MEPhI' ' (Moscow Engineering Physics Institute), Kashirskoye shosse 31, 115409 Moscow (Russian Federation); Lebedinskii, Yury Yu. [National Research Nuclear University ' ' MEPhI' ' (Moscow Engineering Physics Institute), Kashirskoye shosse 31, 115409 Moscow (Russian Federation); Moscow Institute of Physics and Technology (State University), Institutskiy per. 9, 141700 Dolgoprudny, Moscow region (Russian Federation); Tkalya, Eugene V. [Skobeltsyn Institute of Nuclear Physics, Lomonosov Moscow State University, Leninskie gory, 119991 Moscow (Russian Federation); Nuclear Safety Institute of Russian Academy of Science, Bol' shaya Tulskaya 52, 115191 Moscow (Russian Federation)

    2015-12-15

    The results are presented on the study of the electronic structure of thorium atoms adsorbed by the liquid atomic layer deposition from aqueous solution of thorium nitrate on the surface of CaF{sub 2}. The chemical state of the atoms and the change of the band structure in the surface layers of Th/CaF{sub 2} system on CaF{sub 2} substrate were investigated by XPS and REELS techniques. It was found that REELS spectra for Th/CaF{sub 2} system include peaks in the region of low energy losses (3-7 eV) which are missing in the similar spectra for pure CaF{sub 2}. It is concluded that the presence of the observed features in the REELS spectra is associated with the chemical state of thorium atoms and is caused by the presence of uncompensated chemical bonds at the Th/CaF{sub 2} interface, and, therefore, by the presence of unbound 6d- and 7s-electrons of thorium atoms. Assuming the equivalence of the electronic configuration of thorium-229 and thorium-232 atoms, an estimate was made on the time decay of the excited state of thorium-229 nuclei through the channel of the electron conversion. It was found that the relaxation time is about 40 μs for 6d-electrons, and about 1 μs for 7s-electrons. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  18. Time-resolved ionization of the hydrogen atom in strong laser fields

    International Nuclear Information System (INIS)

    We use the strong field approximation to study the single-photon ionization of the hydrogen atom in the time domain. During the interaction of the laser pulse and the atom, the electron is pumped to the Volkov state and has a widely energy distribution at the beginning of the laser pulse. With the time evolution, only the photon-electron with the energy hra - Ip is survived, where to is the laser angular frequency, and Ip is the ionization potential of the atom. Therefore we observed how the energy spectrum of the ionized electron builds in the time domain.

  19. Diffusion radius of muonic hydrogen atoms in H-D gas

    OpenAIRE

    Adamczak, Andrzej; Gronowski, Jakub

    2006-01-01

    The diffusion radius of the 1S muonic hydrogen atoms in gaseous H_2 targets with various deuterium admixtures has been determined for temperatures T=30 and 300 K. The Monte Carlo calculations have been performed using the partial differential crosssections for $p\\mu$ and $d\\mu$ atom scattering from the molecules H$_2$, HD and D$_2$. These cross sections include hyperfine transitions in the muonic atoms, the muon exchange between the nuclei $p$ and $d$, and rotational-vibrational transitions i...

  20. Interference Dynamics of Hydrogen Atoms in High-Frequency Dichromatic Laser Fields

    Institute of Scientific and Technical Information of China (English)

    程太旺; 李晓峰; 傅盘铭; 陈式刚

    2002-01-01

    We investigate the ionization and high-order harmonic generation of a hydrogen atom in high-frequency (several atomic units) super strong (up to several tens of atomic units) dichromatic laser fields. An effective iterative method in the framework of high-frequency Floquet theory is used in the calculations. We have considered two kinds of dichromatic laser field, i.e. 1ω - 2ω and lω - 3ω. We find that, in both the cases, the ionization and high-order harmonic generation show evident dependence on the relative phase and strength of the additional harmonic field. The dynamical origin of these interference effects is also discussed.

  1. Entanglement harvesting from the electromagnetic vacuum with hydrogen-like atoms

    CERN Document Server

    Pozas-Kerstjens, Alejandro

    2016-01-01

    We study how two fully-featured hydrogen-like atoms harvest entanglement from the electromagnetic field vacuum, even when the atoms are spacelike separated. We compare the electromagnetic case ---qualitatively and quantitatively--- with previous results that used scalar fields and featureless, idealized atomic models. Our study reveals the new traits that emerge when we relax these idealizations, such as anisotropies in entanglement harvesting and the effect of exchange of angular momentum. We show that, under certain circumstances, relaxing previous idealizations makes vacuum entanglement harvesting more efficient.

  2. Energy and diffusion of hydrogen atoms in titanium substituted vanadium hydrides from ab initio calculations

    International Nuclear Information System (INIS)

    The equilibrium lattice parameters, formation energy, and diffusion behavior of hydrogen atoms in vanadium hydrides with and without Ti substitution were calculated by ab initio calculations and quantum correction by zero point energy was achieved using phonon vibration calculations. The calculated formation energies indicated that Ti substitution induces instability in the vanadium hydrides and electron density calculations showed that hydrogen has strong electrochemical affinity with Ti. The diffusion behavior was examined by the nudged elastic band (NEB) method to investigate the transition states of the hydrides. It revealed that Ti substitution is shown to reduce the diffusion coefficient and this effect was decreased with increasing temperature. The results of this study are expected to provide useful guidelines for understanding hydrogen absorption and desorption properties of hydrogen storage materials. - Highlights: • Ti substitution expands any crystal structure of vanadium metal or hydride. • H atoms are repulsed by Ti atoms despite their high electrochemical affinity. • Strong electrochemical bonding between Ti and H lowers the formation energy. • Ti substitution reduces hydrogen diffusion by over 90% at room temperature

  3. Energy and diffusion of hydrogen atoms in titanium substituted vanadium hydrides from ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jiwoong, E-mail: jwk@kigam.re.kr; Yoo, Jeong-Hyun, E-mail: yjh0010@naver.com; Cho, Sung-Wook, E-mail: cho@kigam.re.kr

    2014-12-15

    The equilibrium lattice parameters, formation energy, and diffusion behavior of hydrogen atoms in vanadium hydrides with and without Ti substitution were calculated by ab initio calculations and quantum correction by zero point energy was achieved using phonon vibration calculations. The calculated formation energies indicated that Ti substitution induces instability in the vanadium hydrides and electron density calculations showed that hydrogen has strong electrochemical affinity with Ti. The diffusion behavior was examined by the nudged elastic band (NEB) method to investigate the transition states of the hydrides. It revealed that Ti substitution is shown to reduce the diffusion coefficient and this effect was decreased with increasing temperature. The results of this study are expected to provide useful guidelines for understanding hydrogen absorption and desorption properties of hydrogen storage materials. - Highlights: • Ti substitution expands any crystal structure of vanadium metal or hydride. • H atoms are repulsed by Ti atoms despite their high electrochemical affinity. • Strong electrochemical bonding between Ti and H lowers the formation energy. • Ti substitution reduces hydrogen diffusion by over 90% at room temperature.

  4. Photoionization yield of atomic hydrogen using intense few-cycle pulses

    International Nuclear Information System (INIS)

    We present experimentally measured photoionization yields of atomic hydrogen as a function of laser intensity for few-cycle laser pulses. Comparison of data with exact ab-initio simulations produce better agreement than analytical theories and enable accurate intensity calibration.

  5. Angular correlation measurements for the 32Dsub(j) states of atomic hydrogen

    International Nuclear Information System (INIS)

    Angular correlation measurements have been made of the Lyman-α radiation arising from the cascade of the 32Dsub(j) states of atomic hydrogen detected in coincidence with electron scattered with n=3 energy loss. Data are presented at incident energies of 54.4 and 100 eV and electron scattering angles thetasub(e)=20 and 250. (author)

  6. Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling

    International Nuclear Information System (INIS)

    An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theory for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics

  7. Effect of vacuum polarization on the excitation of hydrogen atom by electron impact

    Directory of Open Access Journals (Sweden)

    Sujata Bhattacharyya

    1981-01-01

    for 1S−2S excitation of the hydrogen atom by electron impact. The excitation amplitude calculated field theoretically is found to be lowered by 0.47t2/(t2+93 where t2=4|P−Q|2, P and Q being the momenta of the incident and scattered electrons respectively.

  8. Resonant ionization of oxygen and hydrogen atoms following laser-induced photodissociation of nitrobenzene vapour

    International Nuclear Information System (INIS)

    The resonant ionization of oxygen and hydrogen atoms has been observed in a linear time-of-flight (TOF) mass spectrometer during studies of the resonance enhanced multiphoton ionization (REMPI) of nitrobenzene vapour in the wavelength region 225-245 nm. (author)

  9. Resonant ionization of oxygen and hydrogen atoms following laser-induced photodissociation of nitrobenzene vapour

    Energy Technology Data Exchange (ETDEWEB)

    Clark, A.; Kosmidis, C.; Ledingham, K.W.D.; Marshall, A.; Singhal, R.P. (Glasgow Univ. (United Kingdom). Dept. of Physics and Astronomy); Campbell, M. (Glasgow Caledonian Univ. (United Kingdom). Dept. of Physical Sciences)

    1993-10-14

    The resonant ionization of oxygen and hydrogen atoms has been observed in a linear time-of-flight (TOF) mass spectrometer during studies of the resonance enhanced multiphoton ionization (REMPI) of nitrobenzene vapour in the wavelength region 225-245 nm. (author).

  10. Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling

    Energy Technology Data Exchange (ETDEWEB)

    Bonfanti, Matteo, E-mail: matteo.bonfanti@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Jackson, Bret [Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003 (United States); Hughes, Keith H. [School of Chemistry, Bangor University, Bangor, Gwynedd LL57 2UW (United Kingdom); Burghardt, Irene [Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt/Main (Germany); Martinazzo, Rocco, E-mail: rocco.martinazzo@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Richerche, v. Golgi 19, 20133 Milano (Italy)

    2015-09-28

    An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theory for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics.

  11. Effects of laser radiation field on energies of hydrogen atom in plasmas

    International Nuclear Information System (INIS)

    In this study, for the first time, the Schrödinger equation with more general exponential cosine screened Coulomb (MGECSC) potential is solved numerically in the presence of laser radiation field within the Ehlotzky approximation using the asymptotic iteration method. The MGECSC potential includes four different potential forms in consideration of different sets of the parameters in the potential. By applying laser field, the total interaction potential of hydrogen atom embedded in plasmas converts to double well-type potential. The plasma screening effects under the influence of laser field as well as confinement effects of laser field on hydrogen atom in Debye and quantum plasmas are investigated by solving the Schrödinger equation with the laser-dressed MGECSC potential. It is resulted that since applying a monochromatic laser field on hydrogen atom embedded in a Debye and quantum plasma causes to shift in the profile of the total interaction potential, the confinement effects of laser field on hydrogen atom in plasmas modeled by the MGECSC potential change localizations of energy states

  12. The vacuum-polarization contribution to the hyperfine structure splitting of hydrogen-like atoms

    International Nuclear Information System (INIS)

    A calculation of the vacuum-polarization contribution to the hyperfine splitting for hydrogen-like atoms is presented. The extended nuclear charge distribution is taken into account. For the experimentally interesting case 209Bi82+ we predict a Δλ = -1.6 nm shift for the transition wave length of the ground state hyperfine splitting. (orig.)

  13. Hydrogen atom in space with a compactified extra dimension and potential defined by Gauss' law

    Czech Academy of Sciences Publication Activity Database

    Bureš, M.; Siegl, Petr

    2015-01-01

    Roč. 354, MAR (2015), s. 316-327. ISSN 0003-4916 Grant ostatní: GA ČR(CZ) GD202/08/H072 Institutional support: RVO:61389005 Keywords : extra dimensions * hydrogen atom * quantum stability Subject RIV: BE - Theoretical Physics Impact factor: 2.103, year: 2014

  14. Multigrid solution of a path integral formulation for the hydrogen atom

    CERN Document Server

    Bai, D

    2004-01-01

    An efficient multigrid Monte-Carlo algorithm for calculating the ground state of the hydrogen atom using path integral is presented. The algorithm uses a unigrid approach. The action integral near r=0 is modified so that the correct values of observables are obtained. It is demonstrated that the critical slow down (CSD) is eliminated. Finally, the algorithm is compared to the staging algorithm.

  15. Existence of a ground state for the confined hydrogen atom in non-relativistic QED

    DEFF Research Database (Denmark)

    Amour, Laurent; Faupin, Jeremy

    2008-01-01

    We consider a system of a hydrogen atom interacting with the quantized electromagnetic field. Instead of fixing the nucleus, we assume that the system is confined by its center of mass. This model is used in theoretical physics to explain the Lamb-Dicke effect. After a brief review of the...

  16. Learning about Regiochemistry from a Hydrogen-Atom Abstraction Reaction in Water

    Science.gov (United States)

    Sears-Dundes, Christopher; Huon, Yoeup; Hotz, Richard P.; Pinhas, Allan R.

    2011-01-01

    An experiment has been developed in which the hydrogen-atom abstraction and the coupling of propionitrile, using Fenton's reagent, are investigated. Students learn about the regiochemistry of radical formation, the stereochemistry of product formation, and the interpretation of GC-MS data, in a safe reaction that can be easily completed in one…

  17. CALCULATED PROPERTIES OF TWO-DIMENSIONAL SPIN-POLARIZED ATOMIC HYDROGEN

    OpenAIRE

    Lantto, L.; Nieminen, R.

    1980-01-01

    Optimal HNC-Jastrow calculations have been carried out for gaseous spin-polarized hydrogen in two space dimensions. Accurate values for the ground state energy, radial distribution function, average exchange energy and momentum distribution are obtained at low atomic densities.

  18. Solving problems on hydrogen atom in electric field by means of REDUCE

    International Nuclear Information System (INIS)

    A technique of solving perturbation theory problems of quantum mechanics in the language of the dynamic symmetry group by means of REDUCE computer algebra system is discussed. The program for analytical calculation of energy and wave functions of hydrogen atom in an electric field in arbitrary order of the perturbation theory is presented

  19. Selected specific rates of reactions of transients from water in aqueous solution. II. Hydrogen atom

    International Nuclear Information System (INIS)

    Rates of reactions of hydrogen atoms (from radiolysis of water and other sources) with organic and inorganic molecules, ions, and transients in aqueous solution were tabulated. Directly measured rates obtained by kinetic spectroscopy or conductimetric methods, and relative rates determined by competition kinetics are included. (U.S.)

  20. A theoretical perspective of the nature of hydrogen-bond types - the atoms in molecules approach

    Czech Academy of Sciences Publication Activity Database

    Pandiyan, B. V.; Kolandaivel, P.; Deepa, Palanisamy

    2014-01-01

    Roč. 112, č. 12 (2014), s. 1609-1623. ISSN 0026-8976 Institutional support: RVO:61388963 Keywords : hydrogen bond * proton affinity * deprotanation enthalpy * atoms in molecules * chemical shift Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.720, year: 2014

  1. Atomic and molecular hydrogen in the circumstellar envelopes of late-type stars

    Science.gov (United States)

    Glassgold, A. E.; Huggins, P. J.

    1983-01-01

    The distribution of atomic and molecular hydrogen in the expanding circumstellar envelopes of cool evolved stars is discussed. The main concern is to evaluate the effects of photodestruction of H2 by galactic UV radiation, including shielding of the radiation by H2 itself and by dust in the envelope. One of the most important parameters is the H/H2 ratio which is frozen out in the upper atmosphere of the star. For stars with photospheric temperatures greater than about 2500 K, atmospheric models suggest that the outflowing hydrogen is mainly atomic, whereas cooler stars should be substantially molecular. In the latter case, photodissociation of H2 and heavy molecules contribute to the atomic hydrogen content of the outer envelope. The presented estimates indicate that atomic hydrogen is almost at the limit of detection in the C-rich star IRC + 10216, and may be detectable in warmer stars. Failure to detect it would have important implications for the general understanding of circumstellar envelopes.

  2. Determination of the Relative Atomic Masses of Metals by Liberation of Molecular Hydrogen

    Science.gov (United States)

    Waghorne, W. Earle; Rous, Andrew J.

    2009-01-01

    Students determine the relative atomic masses of calcium, magnesium, and aluminum by reaction with hydrochloric acid and measurement of the volume of hydrogen gas liberated. The experiment demonstrates stoichiometry and illustrates clearly that mass of the reagent is not the determinant of the amounts in chemical reactions. The experiment is…

  3. On the proton exchange contribution to electron-hydrogen atom elastic scattering

    International Nuclear Information System (INIS)

    It is shown that the exchange contribution to the electron-proton potential Born term in elastic electron-hydrogen atom scattering arises as the non relativistic limit from the exchange of a proton between the two participant electrons - calculated from quantum electrodynamics including properly bound states (as solution of Bethe - Salpeter equation). (Author)

  4. Hydrogen atom ionization by fast electrons in an external electric field

    International Nuclear Information System (INIS)

    Hydrogen atom ionization by fast electrons in an external electric field is considered. The oscillative character of ionization is referred to interference effects, occuring under electron transition to states of continuous energy spectrum. These states are described by wave functions in the form of standing waves

  5. Exponential photonic localization and chaos in the hydrogen atom in a monochromatic field

    International Nuclear Information System (INIS)

    We show that in highly excited hydrogen atoms irradiated by a monochromatic microwave field the energy distribution over unperturbed levels is exponentially localized in the number of absorbed photons. This result, which is a quantum manifestation of classical chaos, explains the presence of a large ionization peak with frequencies much below those required for the conventional one-photon photoelectric effect. (author)

  6. On the hidden symmetry of a one-dimensional hydrogen atom

    International Nuclear Information System (INIS)

    The Fock method is applied to the problem of a one-dimensional hydrogen atom. Integral Fock equations are obtained in discrete and continuous spectra; the case of zero energy is studied and wavefunctions and normalisation constants are calculated in the momentum representation. (author)

  7. Hidden symmetry, separation of variables and interbasis expansions in the two-dimensional hydrogen atom

    International Nuclear Information System (INIS)

    Expansions for each fundamental basis of the hydrogen atom over two others are found and an additional integral of motion corresponding to an elliptic basis is determined. Representations of the elliptic basis as a superposition of polar and parabolic states are obtained. Certain interesting limiting cases are investigated. (author)

  8. Atomic transport at charged graphene: why hydrogen and oxygen are so different

    OpenAIRE

    Nguyen, Manh-Thuong; Phong, Pham Nam

    2015-01-01

    Using density-functional calculations, we show that electron or hole doped graphene can strongly change the mobility of adsorbed atoms H and O. Interestingly, charge doping affects the diffusion of H and O in the opposite way, namely, electron doping increases/reduces while hole doping reduces/increases the diffusion barrier of H/O, respectively. Specifically, on neutral graphene the diffusion barriers of O and H are 0.74 and 1.01 eV, which are, upon a hole doping of $+5.9\\times10^{13}$ cm$^{...

  9. Inelastic scattering of electrons by metastable hydrogen atoms in a laser field

    CERN Document Server

    Buica, Gabriela

    2015-01-01

    The inelastic scattering of fast electrons by metastable hydrogen atoms in the presence of a linearly polarized laser field is theoretically studied in the domain of moderate field intensities. The interaction of the hydrogen atom with the laser field is described by first-order time-dependent perturbation theory, while the projectile electrons interacting with the laser field are described by the Gordon-Volkov wave functions. An analytic expression is obtained for the differential scattering cross section in the first-order Born approximation for laser-assisted inelastic e-H(2s) scattering for the 2s-nl excitation. Detailed analytical and numerical results are presented for inelastic scattering accompanied by one-photon absorption, and the angular dependence and resonance structure of the differential cross sections is discussed for the 2s -4l excitation of metastable hydrogen.

  10. Construction of the isocopalane skeleton: application of a desulfinylative 1,7-hydrogen atom transfer strategy.

    Science.gov (United States)

    Xiao, Xiong; Xu, ZhongYu; Zeng, Qian-Ding; Chen, Xi-Bo; Ji, Wen-Hao; Han, Ying; Wu, PeiYing; Ren, Jiangmeng; Zeng, Bu-Bing

    2015-06-01

    Two attractive chirons, aldehyde 6 and chloride 7, exhibiting functionalized ent-spongiane-type tricyclic skeletons (ABC ring system), have been constructed and their absolute configurations have been studied by NMR spectroscopy and confirmed by single-crystal X-ray diffraction. Both of these chirons are derived from commercially available andrographolide in good yield. Aldehyde 6 is obtained through a novel K2 S2 O8 -catalyzed aquatic ring-closing reaction of allylic sodium sulfonate and intramolecular 1,7-hydrogen atom transfer process. Further mechanistic investigations demonstrate that the 1,7-hydrogen atom transfer is a free-radical process, whereby hydrogen migrates from C18 to C17, as evidenced by double-18- deuterium-labeled isotope experiments. Prospective applications of these two chiral sources are also discussed. PMID:25907201

  11. Graphene oxide/metal nanocrystal multilaminates as the atomic limit for safe and selective hydrogen storage

    Science.gov (United States)

    Cho, Eun Seon; Ruminski, Anne M.; Aloni, Shaul; Liu, Yi-Sheng; Guo, Jinghua; Urban, Jeffrey J.

    2016-02-01

    Interest in hydrogen fuel is growing for automotive applications; however, safe, dense, solid-state hydrogen storage remains a formidable scientific challenge. Metal hydrides offer ample storage capacity and do not require cryogens or exceedingly high pressures for operation. However, hydrides have largely been abandoned because of oxidative instability and sluggish kinetics. We report a new, environmentally stable hydrogen storage material constructed of Mg nanocrystals encapsulated by atomically thin and gas-selective reduced graphene oxide (rGO) sheets. This material, protected from oxygen and moisture by the rGO layers, exhibits exceptionally dense hydrogen storage (6.5 wt% and 0.105 kg H2 per litre in the total composite). As rGO is atomically thin, this approach minimizes inactive mass in the composite, while also providing a kinetic enhancement to hydrogen sorption performance. These multilaminates of rGO-Mg are able to deliver exceptionally dense hydrogen storage and provide a material platform for harnessing the attributes of sensitive nanomaterials in demanding environments.

  12. Electrochemical removal of hydrogen atoms in Mg-doped GaN epitaxial layers

    International Nuclear Information System (INIS)

    Hydrogen atoms inside of an Mg-doped GaN epitaxial layer were effectively removed by the electrochemical potentiostatic activation (EPA) method. The role of hydrogen was investigated in terms of the device performance of light-emitting diodes (LEDs). The effect of the main process parameters for EPA such as solution type, voltage, and time was studied and optimized for application to LED fabrication. In optimized conditions, the light output of 385-nm LEDs was improved by about 26% at 30 mA, which was caused by the reduction of the hydrogen concentration by ∼35%. Further removal of hydrogen seems to be involved in the breaking of Ga-H bonds that passivate the nitrogen vacancies. An EPA process with high voltage breaks not only Mg-H bonds that generate hole carriers but also Ga-H bonds that generate electron carriers, thus causing compensation that impedes the practical increase of hole concentration, regardless of the drastic removal of hydrogen atoms. A decrease in hydrogen concentration affects the current-voltage characteristics, reducing the reverse current by about one order and altering the forward current behavior in the low voltage region

  13. Electrochemical removal of hydrogen atoms in Mg-doped GaN epitaxial layers

    Energy Technology Data Exchange (ETDEWEB)

    Lee, June Key, E-mail: junekey@jnu.ac.kr, E-mail: hskim7@jbnu.ac.kr; Hyeon, Gil Yong; Tawfik, Wael Z.; Choi, Hee Seok [Department of Materials Science and Engineering, and Optoelectronics Convergence Research Center, Chonnam National University, Gwangju 500-757 (Korea, Republic of); Ryu, Sang-Wan [Department of Physics and Optoelectronics Convergence Research Center, Chonnam National University, Gwangju 500-757 (Korea, Republic of); Jeong, Tak [Korea Photonics Technology Institute, Gwangju 500-460 (Korea, Republic of); Jung, Eunjin; Kim, Hyunsoo, E-mail: junekey@jnu.ac.kr, E-mail: hskim7@jbnu.ac.kr [School of Semiconductor and Chemical Engineering, Semiconductor Physics Research Center, Chonbuk National University, Jeonju 561-756 (Korea, Republic of)

    2015-05-14

    Hydrogen atoms inside of an Mg-doped GaN epitaxial layer were effectively removed by the electrochemical potentiostatic activation (EPA) method. The role of hydrogen was investigated in terms of the device performance of light-emitting diodes (LEDs). The effect of the main process parameters for EPA such as solution type, voltage, and time was studied and optimized for application to LED fabrication. In optimized conditions, the light output of 385-nm LEDs was improved by about 26% at 30 mA, which was caused by the reduction of the hydrogen concentration by ∼35%. Further removal of hydrogen seems to be involved in the breaking of Ga-H bonds that passivate the nitrogen vacancies. An EPA process with high voltage breaks not only Mg-H bonds that generate hole carriers but also Ga-H bonds that generate electron carriers, thus causing compensation that impedes the practical increase of hole concentration, regardless of the drastic removal of hydrogen atoms. A decrease in hydrogen concentration affects the current-voltage characteristics, reducing the reverse current by about one order and altering the forward current behavior in the low voltage region.

  14. The hydrogen atom in an electric field: closed-orbit theory with bifurcating orbits

    International Nuclear Information System (INIS)

    Closed-orbit theory provides a general approach to the semiclassical description of photo-absorption spectra of arbitrary atoms in external fields, the simplest of which is the hydrogen atom in an electric field. Yet, despite its apparent simplicity, a semiclassical quantization of this system by means of closed-orbit theory has not been achieved so far. It is the aim of this paper to close that gap. We first present a detailed analytic study of the closed classical orbits and their bifurcations. We then derive a simple form of the uniform semiclassical approximation for the bifurcations that is suitable for an inclusion into a closed-orbit summation. By means of a generalized version of the semiclassical quantization by harmonic inversion, we succeed in calculating high-quality semiclassical spectra for the hydrogen atom in an electric field

  15. Stabilizing a Platinum1 Single-Atom Catalyst on Supported Phosphomolybdic Acid without Compromising Hydrogenation Activity.

    Science.gov (United States)

    Zhang, Bin; Asakura, Hiroyuki; Zhang, Jia; Zhang, Jiaguang; De, Sudipta; Yan, Ning

    2016-07-11

    In coordination chemistry, catalytically active metal complexes in a zero- or low-valent state often adopt four-coordinate square-planar or tetrahedral geometry. By applying this principle, we have developed a stable Pt1 single-atom catalyst with a high Pt loading (close to 1 wt %) on phosphomolybdic acid(PMA)-modified active carbon. This was achieved by anchoring Pt on the four-fold hollow sites on PMA. Each Pt atom is stabilized by four oxygen atoms in a distorted square-planar geometry, with Pt slightly protruding from the oxygen planar surface. Pt is positively charged, absorbs hydrogen easily, and exhibits excellent performance in the hydrogenation of nitrobenzene and cyclohexanone. It is likely that the system described here can be extended to a number of stable SACs with superior catalytic activities. PMID:27240266

  16. Interaction of Atomic and Molecular Hydrogen with Tholin Surfaces at Low Temperatures

    CERN Document Server

    Li, Ling; Vidali, Gianfranco; Frank, Yechiel; Lohmar, Ingo; Perets, Hagai B; Biham, Ofer; 10.1021/jp104944y

    2010-01-01

    We study the interaction of atomic and molecular hydrogen with a surface of tholin, a man-made polymer considered to be an analogue of aerosol particles present in Titan's atmosphere, using thermal programmed desorption at low temperatures below 30 K. The results are fitted and analyzed using a fine-grained rate equation model that describes the diffusion, reaction and desorption processes. We obtain the energy barriers for diffusion and desorption of atomic and molecular hydrogen. These barriers are found to be in the range of 30 to 60 meV, indicating that atom/molecule-surface interactions in this temperature range are dominated by weak adsorption forces. The implications of these results for the understanding of the atmospheric chemistry of Titan are discussed.

  17. Measurement of atomic-hydrogen spin-exchange parameters at 0.5 K using a cryogenic hydrogen maser

    International Nuclear Information System (INIS)

    Using a cryogenic hydrogen maser, suitably modified to have electronic control of both the resonance frequency and the quality factor of the external cavity, we have measured a number of spin-exchange parameters for an atomic-hydrogen (H) gas at a temperature of 0.5 K. These results are relevant to the ultimate achievable frequency stability for cryogenic H masers and, when coupled with accurate calculations of the spin-exchange parameters, serve as a sensitive test of the H-H interatomic potentials. We find evidence for a frequency shift not predicted by semiclassical theories of spin exchange. In the context of a fully quantum mechanical hydrogen-atom spin-exchange theory [B. J. Verhaar et al., Phys. Rev. A 35, 3825 (1987) and J. M. V. A. Koelman et al., Phys. Rev. A 38, 3535 (1988)], this frequency shift is attributed to the influence of hyperfine interactions during spin-exchange collisions. Our findings are generally in agreement with these predictions; however, the sign of the hyperfine-induced frequency shift appears to differ from theory. copyright 1996 The American Physical Society

  18. Effects of atomic geometry and electronic structure of platinum surfaces on molecular adsorbates studied by gap-mode SERS.

    Science.gov (United States)

    Hu, Jian; Tanabe, Masahiro; Sato, Jun; Uosaki, Kohei; Ikeda, Katsuyoshi

    2014-07-23

    Surface enhanced Raman scattering (SERS) spectra of organic monolayers were measured on various types of polycrystalline and single crystalline Pt substrates with nanometric or atomic surface features, including heteroepitaxial Pt monolayers, using sphere-plane type nanogap structures. Although atomic geometry and electronic structures of a metal surface significantly influence metal-molecule interactions, such effects are often hindered in conventional SERS measured on a roughened surface because of the spectral information averaging at various adsorption sites. In this study, the use of atomically defined Pt surfaces revealed detailed surface effects; the observed preferential adsorption geometry on each surface was well explained by atomic surface arrangements. The peak shift of the intramolecular vibration in the anchor group was in good agreement with the variation of the d-band center of Pt substrates. Moreover, in electrochemical SERS study the Stark shift of an extramolecular vibrational mode at around 400 cm(-1), which is not accessible in infrared absorption spectroscopy, was monitored on an atomically defined heteroepitaxial Pt monolayer electrode. PMID:24802029

  19. CO interaction with Au atoms adsorbed on terrace, edge and corner sites of the MgO(1 0 0) surface. Electronic structure and vibrational analysis from DFT

    Science.gov (United States)

    Ferullo, Ricardo M.; Fuente, Silvia A.; Belelli, Patricia G.; Castellani, Norberto J.

    2009-05-01

    The interaction of CO with Au atoms adsorbed on terrace and low-coordinates sites (edge and corner) of the MgO(1 0 0) surface was studied using the density functional theory (DFT) in combination with embedded cluster models. Surface anionic (O 2-) and neutral oxygen vacancy (F s) sites were considered. In all the cases, the CO stretching frequencies are shifted with respect to free CO with values between -232 and -358 cm -1. In particular, the values for Au on F s at edge and corner are shifted to higher stretching frequencies by 100 and 59 cm -1, respectively, with respect to the value on a perfect MgO(1 0 0) surface. This result is in agreement with recent scanning tunneling microscopy and infrared spectroscopy experiments where a corresponding shift of 70 cm -1 was observed by comparing the measurements on perfect and O-deficient MgO(1 0 0) surfaces. However, these results are different than expected because Au atoms on F s centers are negatively charged and, therefore, according to the generally accepted scheme the CO frequency should be red-shifted with respect to the adsorption on anionic five-coordinated site where the Au atom is essentially neutral. The following picture emerges from the present results: the single occupied HOMO(α) of Au atom on F s at low-coordinated sites consists in two lobes extended sideward the Au atom. For symmetry reasons, this MO overlaps efficiently with the 2π ∗ MO of CO. This bonding contribution to the Au-CO link is counteracted by a Pauli repulsion between the 5σ MO of CO and more internal orbitals (the HOMO-1(α) and the HOMO(β)) centered on Au. In consequence, CO is forced to vibrate against a region with a high electron density. This is the so-called "wall effect" which by itself contributes to higher CO frequency values.

  20. Formation and Transport of Atomic Hydrogen in Hot-Filament Chemical Vapor Deposition Reactors

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    In this paper we focus on diamond film hot-filament chemical vapor deposition reactors where the only reactant ishydrogen so as to study the formation and transport of hydrogen atoms. Analysis of dimensionless numbers forheat and mass transfer reveals that thermal conduction and diffusion are the dominant mechanisms for gas-phaseheat and mass transfer, respectively. A simplified model has been established to simulate gas-phase temperature andH concentration distributions between the filament and the substrate. Examination of the relative importance ofhomogeneous and heterogeneous production of H atoms indicates that filament-surface decomposition of molecularhydrogen is the dominant source of H and gas-phase reaction plays a negligible role. The filament-surface dissociationrates of H2 for various filament temperatures were calculated to match H-atom concentrations observed in the liter-ature or derived from power consumption by filaments. Arrhenius plots of the filament-surface hydrogen dissociationrates suggest that dissociation of H2 at refractory filament surface is a catalytic process, which has a rather lowereffective activation energy than homogeneous thermal dissociation. Atomic hydrogen, acting as an important heattransfer medium to heat the substrate, can freely diffuse from the filament to the substrate without recombination.

  1. Theoretical investigation of the hydrogen atom transfer in the hydrated A–T base pair

    International Nuclear Information System (INIS)

    Highlights: ► We study the hydrated A–T base pair with 2 and 4 water molecules. ► We consider the dynamics of hydrogen transfer in the hydrogen bridges. ► We compare this study with experimental data and simple schemes. - Abstract: The hydrated A–T base pair has been studied in order to understand the structural modifications and their electronic rearrangements induced by the movement of the hydrogen atoms in the H-bonds. The comparison of these results with that of the nonhydrated system can explain the role of the H-bonds of the water molecules in this system. Two naïve schemes have been considered, one where the hydrogen bonds of the water molecules are only indirectly involved in the hydrogen atoms transfer between the bases and another where the water molecules are directly involved in this transfer. The results support the idea that the real mechanisms are more complexes than these schemes. Some new stable structures of the A–T(H2O)2 and the A–T(H2O)4 systems have been found and the mechanisms of their generations have been analysed.

  2. Single-Atom Pd₁/Graphene Catalyst Achieved by Atomic Layer Deposition: Remarkable Performance in Selective Hydrogenation of 1,3-Butadiene.

    Science.gov (United States)

    Yan, Huan; Cheng, Hao; Yi, Hong; Lin, Yue; Yao, Tao; Wang, Chunlei; Li, Junjie; Wei, Shiqiang; Lu, Junling

    2015-08-26

    We reported that atomically dispersed Pd on graphene can be fabricated using the atomic layer deposition technique. Aberration-corrected high-angle annular dark-field scanning transmission electron microscopy and X-ray absorption fine structure spectroscopy both confirmed that isolated Pd single atoms dominantly existed on the graphene support. In selective hydrogenation of 1,3-butadiene, the single-atom Pd1/graphene catalyst showed about 100% butenes selectivity at 95% conversion at a mild reaction condition of about 50 °C, which is likely due to the changes of 1,3-butadiene adsorption mode and enhanced steric effect on the isolated Pd atoms. More importantly, excellent durability against deactivation via either aggregation of metal atoms or carbonaceous deposits during a total 100 h of reaction time on stream was achieved. Therefore, the single-atom catalysts may open up more opportunities to optimize the activity, selectivity, and durability in selective hydrogenation reactions. PMID:26268551

  3. The contribution of dissociative processes to the production of atomic lines in hydrogen plasmas

    Science.gov (United States)

    Kunc, J. A.

    1985-01-01

    The contribution of molecular dissociative processes to the production of atomic lines is considered for a steady-state hydrogen plasma. If the contribution of dissociative processes is dominant, a substantial simplification in plasma diagnostics can be achieved. Numerical calculations have been performed for the production of Balmer alpha, beta, and gamma lines in hydrogen plasmas with medium and large degrees of ionization (x greater than about 0.0001) and for electron temperatures of 5000-45,000 K and electron densities of 10 to the 10th to 10 to the 16th/cu cm.

  4. Multiphoton ionization of the hydrogen atom exposed to circularly or linearly polarized laser pulses

    International Nuclear Information System (INIS)

    This paper studies the multiphoton ionization of the hydrogen atom exposed to the linearly or circularly polarized laser pulses by solving the time-dependent Schrödinger equation. It finds that the ratio of the ionization probabilities by linearly and circularly polarized laser pulses varies with the numbers of absorbing photons. With the same laser intensity, the circularly polarized laser pulse favors to ionize the atom with more ease than the linearly polarized laser pulse if only two or three photons are necessary to be absorbed. For the higher order multiphoton ionization, the linearly polarized laser pulse has the advantage over circularly polarized laser pulse to ionize the atom. (atomic and molecular physics)

  5. Diffusion radius of muonic hydrogen atoms in H-D gas

    CERN Document Server

    Adamczak, A; Adamczak, Andrzej; Gronowski, Jakub

    2006-01-01

    The diffusion radius of the 1S muonic hydrogen atoms in gaseous H_2 targets with various deuterium admixtures has been determined for temperatures T=30 and 300 K. The Monte Carlo calculations have been performed using the partial differential crosssections for $p\\mu$ and $d\\mu$ atom scattering from the molecules H$_2$, HD and D$_2$. These cross sections include hyperfine transitions in the muonic atoms, the muon exchange between the nuclei $p$ and $d$, and rotational-vibrational transitions in the target molecules. The Monte Carlo results have been used for preparing the time-projection chamber for the high-precision measurement of the nuclear $\\mu^{-}$ capture in the ground-state $p\\mu$ atom, which is now underway at the Paul Scherrer Institute.

  6. Quantized magnetic flux through the orbits of hydrogen-like atoms

    Energy Technology Data Exchange (ETDEWEB)

    Stein, Wolf-Dieter R. [Helmholtz-Zentrum Berlin fuer Materialien und Energie, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany)

    2013-07-01

    I report on the investigation of the quantization of the magnetic flux through the orbits of the hydrogen atom on the basis of the Rutherford-Bohr model of the atom. In contrast to earlier studies based on magnetic fields originating from the magnetic moment of the proton, here the origin of the magnetic flux is taken to be the orbiting electron itself. The magnetic moment of the proton causes an additional magnetic flux through the atomic orbits resulting in small energy shifts of the atomic levels, which are studied in more detail. The energy difference due to opposite directions of the magnetic moment of the proton results in a fractional amount of 3/8 of the hyperfine level splitting of the lowest Bohr orbit. Such a ratio was also observed for the fine structure energy level splitting when the spin of the electron is neglected. Generalizations are discussed.

  7. The dynamical properties of Rydberg hydrogen atom near a metal surface

    Institute of Scientific and Technical Information of China (English)

    GE; Meihua; ZHANG; Yanhui; WANG; Dehua; DU; Mengli; LIN; Sh

    2005-01-01

    The dynamical properties of Rydberg hydrogen atom near a metal surface are presented by using the methods of phase space analysis and closed orbit theory. Transforming the coordinates of the Hamiltonian, we find that the phase space of the system is divided into vibrational and rotational region. Both the Poincaré surface of section and the closed orbit theory verify the same conclusion clearly. In this paper we choose the atomic principal quantum number as n = 20. The dynamical character of the exited hydrogen atom depends sensitively on the atom-surface distance d. When d is sufficiently large, the atom-surface potential can be expressed by the traditional van der Waals force and the system is integrable. When d becomes smaller, there exists a critical value dc. For d > dc, the system is near-integrable and the motion is regular. While chaotic motion appears for d < dc, and the system tends to be non-integrable. The trajectories become unstable and the electron might be captured onto the metal surface.

  8. The thermal phase of fast proton equilibration in metals: hydrogen atom diffusion

    International Nuclear Information System (INIS)

    A fast proton passing through a metal slows down and captures an electron to form a hydrogen atom. Subsequent equilibration of the spatial location of the hydrogen atom proceeds by diffusion amongst interstitial sites in the crystal lattice of the metal. The diffusion coefficient is a strong function of both temperature and the isotopic mass of the H-atom. Using a quantum barrier crossing model, we have computed the Arrhenius activation energy, Ej, for diffusion where j=1, 2, 3 runs over the mass numbers of the three isotopes, 1H, 2H, 3H, respectively. At sufficiently low temperatures, we find a ''normal'' isotope effect, where E123 (as in the case of H-atoms diffusing through Fe, V, Nb, and Ta), while at sufficiently high temperatures, we find an ''inverse'' isotope effect, where E321 (as in the case of H-atoms diffusing through Cu, Ni, and Pd). Between these two extremes, we find temperature ''cross-over'' regions where E132 and E312. (orig.)

  9. Multiphoton resonant ionization of hydrogen atom exposed to two-colour laser pulses

    International Nuclear Information System (INIS)

    This paper studies the multiphoton resonant ionization by two-colour laser pulses in the hydrogen atom by solving the time-dependent Schrodinger equation. By fixing the parameters of fundamental laser field and scanning the frequency of second laser field, it finds that the ionization probability shows several resonance peaks and is also much larger than the linear superposition of probabilities by applying two lasers separately. The enhancement of the ionization happens when the system is resonantly pumped to the excited states by absorbing two or more colour photons non-sequentially. (atomic and molecular physics)

  10. An Introduction to Multiphoton Ionization and Study of Ionization Rate of Hydrogen Atom

    International Nuclear Information System (INIS)

    From a semiclassical point of view, we discuss the problem of nonlinear interaction between electromagnetic radiation and atoms. The time-dependent Schroedinger equation for single electron systems is solved using perturbative technique to obtain transition probability. We also discuss higher order perturbation used in multiple processes where two or more quanta are emitted instead of a single photon. The approach is based on the assumption that the perturbation is small. From the transition probability ionization rate and absorption, the cross-section of hydrogen atoms is calculated. Variation in photon energy and field strength is analyzed. Variation of cross-section with photon energy is discussed.

  11. Resonance and interference phenomena in the photoionisation of a hydrogen atom in a uniform electric field

    International Nuclear Information System (INIS)

    The photoionisation cross section for a hydrogen atom placed in a uniform electric field is investigated as a function of the light frequency. Analytical formulae are obtained describing the cross section structure in various regions of photon energy and field strength. The Fano parametrisation of resonance peak is generalised for the overlapping resonance case. When the photon energy is close to the ionisation potential the resonance peaks are strongly asymmetrical. A comparison is made with experiments where the structure is observed in the photoionisation of sodium and rubidium atoms. (author)

  12. Computation for High Excited Stark Levels of hydrogen Atoms in Uniform Electric Fields

    Institute of Scientific and Technical Information of China (English)

    田人和

    2003-01-01

    We present a new method for the numerical calculation of exact complex eigenvalues of Schrodinger equations for a hydrogen atom in a uniform electric field. This method allows a direct calculation for complex eigenvalues without using any auxiliary treatment, such as the Breit-Wigner parametrization and the complex scale transformation,etc. The characteristics of high excited atoms in electric field have attracted extensive interest in experimental aspect, however, the existing theoretical calculation is only up to n = 40. Here we present the computation results ranging from n = 1 to 100. The data for n(<,_ ) 40 are in agreement with the results of other researchers.

  13. Positronium formation and ionization in slow positron-hydrogen atom collisions

    International Nuclear Information System (INIS)

    The electron capture and ionization processes in slow collisions of positrons with hydrogen atoms are considered within the advanced adiabatic approach to atomic collisions. The mass asymmetry of the (p,e-,e+) collision system is properly taken into account. The calculated positronium formation and ionization cross sections compare favourably with the available experimental data in the adiabatic energy region. It is shown that the potential energy curve of the 2p σ molecular state supports a quasi-bound level of the three-particle (p,e+,e-) system with an energy of -0.3 eV and decay width of 0.15 eV, approximately. (author)

  14. (2+1) laser-induced fluorescence of spin-polarized hydrogen atoms.

    Science.gov (United States)

    Bougas, Lykourgos; Sofikitis, Dimitris; Everest, Michael A; Alexander, Andrew J; Rakitzis, T Peter

    2010-11-01

    We report the measurement of the spin polarization of hydrogen (SPH) atoms by (2+1) laser-induced fluorescence, produced via the photodissociation of thermal HBr molecules with circularly polarized 193 nm light. This scheme, which involves two-photon laser excitation at 205 nm and fluorescence at 656 nm, offers an experimentally simpler polarization-detection method than the previously reported vacuum ultraviolet detection scheme, allowing the detection of SPH atoms to be performed more straightforwardly, from the photodissociation of a wide range of molecules and from a variety of collision experiments. PMID:21054033

  15. A DFT study on CO oxidation on Pd4 and Rh4 clusters and adsorbed Pd and Rh atoms on CeO2 and Ce0.75Zr0.25O2 supports for TWC applications

    International Nuclear Information System (INIS)

    CO oxidation reaction mechanisms and energetics are examined on adsorbed Pd4 and Rh4 clusters and adsorbed Pd and Rh atoms on CeO2 and Ce0.75Zr0.25O2 support structures using DFT methods. Activation barriers and TS structures are computed with CI-NEB method. On cluster adsorbed systems, Zr affects CO binding position and O2 adsorption mode. Energetically, formation of two CO2 molecules without barrier and surface regeneration is possible only on Pd4-CeO2 surface. With metal atom substituted surfaces, Pd substituted Ce0.75Zr0.25O2 and CeO2 supports are found to be capable of completing catalytic cycle with consecutive CO oxidations by creating and filling surface oxygen vacancies.

  16. Evidence for alkali metal induced intermolecular acetylenic hydrogen atom transfer between hydrogen-bonded alkyne complexes in solid argon

    International Nuclear Information System (INIS)

    Condensation of acetylene, propyne, and 2-butyne/acetylene mixtures with heavy alkali metal atoms (Na, K, Cs) in an argon matrix at 15 K has led to the appearance of infrared absorptions due to ethylene, propylene, and trans-2-butene, respectively. These results stand in sharp contrast with the products obtained with lithium. Isotopic studies have shown that ethylene formation involved three different acetylene molecules and evidenced a difference in the product yield with hydrogen vs. deuterium as well as a preference for trans- vs. cis-C2H2D2 formation, which is discussed and rationalized by differences in the zero point energies for the different mixed deuterium isotopes of the intermediate vinyl radical. This trend is amplified by methyl substitution. Spectroscopic evidence was found in these experiments for cesium acetylide (Cs+C2H-) and a cesium-acetylene π complex, which are involved in the intermolecular acetylenic hydrogen atom transfer process. 26 references, 3 figures, 2 tables

  17. Photoelectrochemical production of atomic hydrogen at tungsten bronze/aqueous solution interface

    Energy Technology Data Exchange (ETDEWEB)

    Nagy, G.; Schiller, R.

    1988-12-01

    The cathodic photoeffect on hydrogenated sodium tungsten bronzes was studied in acid solutions under potentiostatic conditions. Solute effect proved the accompanying chemical reactions in the liquid phase to be brought about by hydrogen atoms. Kinetic analysis of the photocurrent showed that photoproduction and second-order recombination of the charge carriers in the solid are followed by reversible reduction of H/sup +/ at the interface. Finally H-atoms react with solutes like O/sub 2/, NO/sub 3//sup -/, Fe/sup 3+/, Fe(CN)/sub 6//sup 3-/, or tetranitromethane. The kinetics of charge carrier formation and of chemical reactions seem to be only weakly coupled, and the entire process can be described in terms of homogeneous kinetics showing diffusion and migration to be kinetically unimportant.

  18. Electron capture into the 3s state of atomic hydrogen by H+ on Kr and Xe

    International Nuclear Information System (INIS)

    Absolute cross sections for electron capture into the 3s state of atomic hydrogen have been measured for 10-150-keV proton impact on Kr and Xe. The experimental procedure involved the quantitative measurement of the Balmer-alpha radiation emitted by the spontaneous decay of fast hydrogen atoms in flight. The 3s-state radiation was identified by its characteristic lifetime. The cross sections for both target gases reach a maximum in the projectile energy range under consideration. The Xe cross sections are approximately 40% higher than those for Kr near 25 keV but are similar above 80 keV. These values are consistent with existing 3s cross-section measurements and with an n-3 scaling of existing total electron-capture cross sections in accordance with Born-approximation predictions

  19. Measurements of recombination coefficient of hydrogen atoms on plasma deposited thin films

    International Nuclear Information System (INIS)

    We have performed experiments in plasma afterglow in order to determine the recombination coefficients of plasma deposited thin films of tungsten and graphite. Plasma deposited films rather than bulk material were used in order to more closely emulate surface structure of plasma-facing material deposits in fusion reactors. We have also determined the recombination coefficient of 85250 borosilicate glass and Teflon. Plasma was created by means of a radio frequency generator in a mixture of argon and hydrogen at the pressures between 60 Pa and 280 Pa. The degree of dissociation of hydrogen molecules was found to be between 0.1 and 1. The H-atom density was measured by Fiber Optic Catalytic Probe. The recombination coefficient was determined by measuring the axial profile of the H-atom density and using Smith's side arm diffusion model. (author)

  20. Interstitial modification of palladium nanoparticles with boron atoms as a green catalyst for selective hydrogenation

    Science.gov (United States)

    Chan, Chun Wong Aaron; Mahadi, Abdul Hanif; Li, Molly Meng-Jung; Corbos, Elena Cristina; Tang, Chiu; Jones, Glenn; Kuo, Winson Chun Hsin; Cookson, James; Brown, Christopher Michael; Bishop, Peter Trenton; Tsang, Shik Chi Edman

    2014-12-01

    Lindlar catalysts comprising of palladium/calcium carbonate modified with lead acetate and quinoline are widely employed industrially for the partial hydrogenation of alkynes. However, their use is restricted, particularly for food, cosmetic and drug manufacture, due to the extremely toxic nature of lead, and the risk of its leaching from catalyst surface. In addition, the catalysts also exhibit poor selectivities in a number of cases. Here we report that a non-surface modification of palladium gives rise to the formation of an ultra-selective nanocatalyst. Boron atoms are found to take residence in palladium interstitial lattice sites with good chemical and thermal stability. This is favoured due to a strong host-guest electronic interaction when supported palladium nanoparticles are treated with a borane tetrahydrofuran solution. The adsorptive properties of palladium are modified by the subsurface boron atoms and display ultra-selectivity in a number of challenging alkyne hydrogenation reactions, which outclass the performance of Lindlar catalysts.

  1. Investigation of confined hydrogen atom in spherical cavity, using B-splines basis set

    Directory of Open Access Journals (Sweden)

    M Barezi

    2011-03-01

    Full Text Available Studying confined quantum systems (CQS is very important in nano technology. One of the basic CQS is a hydrogen atom confined in spherical cavity. In this article, eigenenergies and eigenfunctions of hydrogen atom in spherical cavity are calculated, using linear variational method. B-splines are used as basis functions, which can easily construct the trial wave functions with appropriate boundary conditions. The main characteristics of B-spline are its high localization and its flexibility. Besides, these functions have numerical stability and are able to spend high volume of calculation with good accuracy. The energy levels as function of cavity radius are analyzed. To check the validity and efficiency of the proposed method, extensive convergence test of eigenenergies in different cavity sizes has been carried out.

  2. $K$-series X-rays yield measurement of kaonic hydrogen atoms in gaseous target

    CERN Document Server

    Bazzi, M; Bellotti, G; Berucci, C; Bragadireanu, A M; Bosnar, D; Cargnelli, M; Curceanu, C; Butt, A D; d'Uffizi, A; Fiorini, C; Ghio, F; Guaraldo, C; Hayanao, R S; Iliescu, M; Ishiwatari, T; Iwasaki, M; Sandri, P Levi; Marton, J; Okada, S; Pietreanu, D; Piscicchia, K; Vidal, A Romero; Sbardella, E; Scordo, A; Shi, H; Sirghi, D L; Sirghi, F; Tatsuno, H; Doce, O Vazquez; Widmann, E; Zmeskal, J

    2016-01-01

    We measured the $K$-series X-rays of the $K^{-}p$ exotic atom in the SIDDHARTA experiment with a gaseous hydrogen target of 1.3 g/l, which is about 15 times the $\\rho_{\\rm STP}$ of hydrogen gas. At this density, the absolute yields of kaonic X-rays, when a negatively charged kaon stopped inside the target, were determined to be 0.012$^{+0.004}_{-0.003}$ for $K_{\\alpha}$ and 0.043$^{+0.012}_{-0.011}$ for all the $K$-series transitions $K_{tot}$. These results, together with the KEK E228 experiment results, confirm for the first time a target density dependence of the yield predicted by the cascade models, and provide valuable information to refine the parameters used in the cascade models for the kaonic atoms.

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

    International Nuclear Information System (INIS)

    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

  4. LETTER TO THE EDITOR: A formula for line strengths of hydrogenic atoms

    Science.gov (United States)

    Watson, James K. G.

    2006-07-01

    It is shown that the line strength for the transition n' n of a hydrogenic atom with nuclear charge Z is (in atomic units) S_{n^{\\prime}n}=2Z \\langle n^{\\prime},0\\vert r\\vert n,0\\rangle \\langle n,0\\vert r^2\\vert n^{\\prime},0\\rangle, where the 0s in the matrix elements are the values of the quantum number l. This agrees with the expression for the hydrogen intensities originally given by McLean (1932 Nature 129 25). Expressions for the general l-diagonal matrix elements of r and r2 are given in terms of hypergeometric functions, and their asymptotic approximations for large n and relatively small c = n' - n are shown to agree with the asymptotic formula for the oscillator strength.

  5. A theoretical study of adsorbate-adsorbate interactions on Ru(0001)

    DEFF Research Database (Denmark)

    Mortensen, Jens Jørgen; Hammer, Bjørk; Nørskov, Jens Kehlet

    1998-01-01

    Using density functional theory we study the effect of pre-adsorbed atoms on the dissociation of N(2) and the adsorption of N, N(2), and CO on Ru(0001). We have done calculations for pre-adsorbed Na, Cs, and S, and find that alkali atoms adsorbed close to a dissociating N(2) molecule will lower t...

  6. Preliminary measurements of doubly differential cross sections for ejection of electrons from atomic hydrogen by 70 keV protons

    International Nuclear Information System (INIS)

    A Slevin atomic hydrogen source has been used to produce a thermal beam of H and H2 as a target for 70 keV protons. A method has been devised which yields atomic to molecular hydrogen cross section ratios. Since the electron ejection cross sections for H2 are known, the atomic hydrogen cross sections can be determined. The angular and energy ranges of the detected electrons, differential in angle and energy, are 20 degrees-160 degrees and 1.5-250 eV respectively

  7. Preliminary measurements of doubly differential cross sections for ejection of electrons from atomic hydrogen by 70 keV protons

    Energy Technology Data Exchange (ETDEWEB)

    Kerby, G.W.; Gealy, M.W.; Hsu, Y.Y.; Rudd, M.E. [Univ. of Nebraska, Lincoln, NB (United States)

    1993-05-01

    A Slevin atomic hydrogen source has been used to produce a thermal beam of H and H{sub 2} as a target for 70 keV protons. A method has been devised which yields atomic to molecular hydrogen cross section ratios. Since the electron ejection cross sections for H{sub 2} are known, the atomic hydrogen cross sections can be determined. The angular and energy ranges of the detected electrons, differential in angle and energy, are 20{degrees}-160{degrees} and 1.5-250 eV respectively.

  8. Enhanced initial growth of atomic-layer-deposited metal oxides on hydrogen-terminated silicon

    International Nuclear Information System (INIS)

    A route is presented for activation of hydrogen-terminated Si(100) prior to atomic layer deposition. It is based on our discovery from in situ infrared spectroscopy that organometallic precursors can effectively initiate oxide growth. Narrow nuclear resonance profiling and Rutherford backscattering spectrometry show that surface functionalization by pre-exposure to 108 Langmuir trimethylaluminum at 300 deg. C leads to enhanced nucleation and to nearly linear growth kinetics of the high-permittivity gate dielectrics aluminum oxide and hafnium oxide

  9. Hidden symmetry, separation of variables and interbasis expansions in the two-dimensional hydrogen atom

    International Nuclear Information System (INIS)

    A group of hidden 0/3/ symmetry of the discrete spectrum of the two-dimensional hydrogen atom is determined on the basis of the method of separation of variables. Expansions for each fundamental basis of this group over two others are found and an additional integral of motion corresponding to an elliptic basis is determined. Representations of the elliptic basis as a superposition of polar and parabolic states are obtained. Certain interesting limiting cases are investigated

  10. Transformation of the spectrum of atomic hydrogen in crossed electric and magnetic fields

    International Nuclear Information System (INIS)

    The spectrum of highly excited atomic hydrogen in weak mutually orthogonal electric and magnetic fields is investigated. An analytical description is given for the splitting of levels remaining degenerate in the first order of perturbation theory. Approximate expressions are obtained for the energy eigenvalues and for the exponentially small tunnelling splitting of doublet states. It is shown that the spectrum is radically transformed when the relative strength of the two fields is changed. (author)

  11. Collision processes of Li3+ with atomic hydrogen: cross section database

    International Nuclear Information System (INIS)

    Using the available experimental and theoretical data, as well as established cross section scaling relationships, a cross section database for excitation, ionization and charge exchange in collisions of Li3+ ion with ground state and excited hydrogen atoms has been generated. The critically assessed cross sections are represented by analytic fit functions that have correct asymptotic behavior both at low and high collision energies. The derived cross sections are also presented in graphical form. (author)

  12. Study of atomic hydrogen influence on oxygen diffusion in indium phosphide subsurface layers

    International Nuclear Information System (INIS)

    One introduces a technique enabling to apply layer-by-layer etching by inert gas ions to study the effect of the external conditions on the relative variation of diffusion factor of impurities from gaseous phase into the crystalline specimen body. Paper contains the results of technique application to study the influence of hydrogen atoms on oxygen diffusion from gaseous phase into single-crystal indium phosphide body

  13. Invariance Lie algebra and group of the non relativistic hydrogen atom

    International Nuclear Information System (INIS)

    The first part of this work contains a general survey of the use of Lie groups and algebras in quantum mechanics, followed by an extensive description of tbe invariance algebra and invariance group of the non-relativistic hydrogen atom; the realization of this group discovered by FOCK is specially examined. The second part is a two-hundred items bibliography on invariance groups and algebras of classical and quantum-mechanical simple systems. (author)

  14. Relativistic Approach to the Hydrogen Atom in a Minimal Length Scenario

    CERN Document Server

    Francisco, R O; Fabris, J C; Nogueira, J A

    2014-01-01

    In this work we show that relativistic contributions to the ground state energy of the hydrogen atom arising from the presence of a minimal length introduced by a Lorentz-covariant algebra are more relevant than non-relativistic ones, and because of this the non-relativistic approach is not suitable. In addition, comparing our result with experimental data we can roughly estimate the upper bound for the minimal length value of the order $10^{-20}m$.

  15. Hydrogen-like atom description in the framework of quantum mechanics with consequently probabilistic interpretation

    International Nuclear Information System (INIS)

    A research of the spectrum of the energy operator of the hydrogen-like atom in quantum mechanics with non-negative quantum function of distribution (QFD) is carried out. As a principle spectral property of the Hamiltonian its essential spectrum has been established. We have not got the theoretical response on questions of the evaluation of numbers and quantities of eigenvalues, which do not belong the essential spectrum. A method of numerical searching to answer these questions has been proposed. (author)

  16. Laser-assisted multiphoton ionization of a hydrogen atom by electron impact

    OpenAIRE

    Deb, S. Ghosh; S Roy; Sinha, C.

    2008-01-01

    The dynamics of the electron impact multiphoton ionization of a hydrogen atom in the presence of an intense laser field has been studied theoretically, with a view to comparing (qualitatively) the results with the recent kinematically complete experiments of Horr et al [ Phys. Rev. Lett., vol. 94, 153201, (2005) ] for the He target. Significant laser modifications are noted in the present doubly (DDCS) and the fully differential cross sections (TDCS). For most of the explored kinematics (chos...

  17. Calculation of triple differential cross sections in electron scattering on atomic hydrogen

    International Nuclear Information System (INIS)

    Calculations of the triple differential cross sections for electrons scattering on the ground state of atomic hydrogen at incident energies of 54.4 and 150 eV is presented. The Convergent Close-Coupling (CCC) method is used. For this target the method is essentially without approximation. The total wave function was expanded in an ever increasing Laguerre basis until convergence has been obtained. A generally good agreement with experiment was found, but some quantitative discrepancies remain. 15 refs., 2 figs

  18. The Hydrogen Atom: a Review on the Birth of Modern Quantum Mechanics

    OpenAIRE

    Nanni, Luca

    2015-01-01

    The purpose of this work is to retrace the steps that were made by scientists of XX century, like Bohr, Schrodinger, Heisenberg, Pauli, Dirac, for the formulation of what today represents the modern quantum mechanics and that, within two decades, put in question the classical physics. In this context, the study of the electronic structure of hydrogen atom has been the main starting point for the formulation of the theory and, till now, remains the only real case for which the quantum equation...

  19. QED Corrections to the Electromagnetic Abraham Force. Casimir Momentum of the Hydrogen atom?

    CERN Document Server

    Van Tiggelen, Bart; Rikken, Geert L J A

    2012-01-01

    We develop a QED approach to find the contribution of the quantum vacuum to the electromagnetic Abraham force. Semi-classical theories predict diverging contributions from the quantum vacuum. We show that the divergencies disappear by Kramers-Bethe mass-renormalization. The finite remainder is compared to the relativistic corrections to the Abraham force. This work generalizes an earlier paper [1], dedicated to the harmonic oscillator, to the hydrogen atom and corrects two subtle errors.

  20. Thresholds to Chaos and Ionization for the Hydrogen Atom in Rotating Fields

    OpenAIRE

    Chandre, C; Farrelly, David; Uzer, T.

    2002-01-01

    We analyze the classical phase space of the hydrogen atom in crossed magnetic and circularly polarized microwave fields in the high frequency regime, using the Chirikov resonance overlap criterion and the renormalization map. These methods are used to compute thresholds to large scale chaos and to ionization. The effect of the magnetic field is a strong stabilization of a set of invariant tori which bound the trajectories and prevent stochastic ionization. In order to ionize, larger amplitude...

  1. Ericson fluctuations in the chaotic ionization of the hydrogen atom in crossed magnetic and electric fields

    International Nuclear Information System (INIS)

    We report exact quantum calculations for the hydrogen atom in crossed magnetic and electric fields. Employing the complex-coordinate-rotation method we are able to extend the calculations of eigenstates far into the continuum region. Calculated photoionization cross sections are found to exhibit strong Ericson fluctuations, a characteristic feature of chaotic scattering. This interpretation is supported by classical trajectory calculations which reveal a fractal dependence of the classical ionization time on the initial conditions

  2. Threshold ionization dynamics of the hydrogen atom in crossed electric and magnetic fields

    International Nuclear Information System (INIS)

    In crossed electric and magnetic fields the hydrogen atom undergoes a transition to chaotic scattering associated with a critical point in the Hamiltonian flow. The stability of the critical point is determined and leads to an accurate prediction of the transition to scattering that is independent of the magnetic-field strength. Nevertheless, observed variations in the apparent ionization threshold with magnetic-field strength are explained

  3. Ionization cross sections of state selective atomic hydrogen by impact of multiply charged ions

    International Nuclear Information System (INIS)

    Ionization cross sections of atomic hydrogen in ground state and in metastable 2s state in collision with bare projectiles over a wide energy range have been calculated. The final state wave function considers the distortion due to Coulomb fields of both the projectile and the target nucleus. The present calculated total ionization cross-section values show good accord with the measurements for He2+, Li3- and C6+ impact at intermediate and high energy region. (author)

  4. Electron-impact ionization of atomic hydrogen at 2 eV above threshold

    International Nuclear Information System (INIS)

    The convergent close-coupling method is applied to the calculation of fully differential cross sections for ionization of atomic hydrogen by 15.6 eV electrons. We find that even at this low energy the method is able to yield predictive results with small uncertainty. As a consequence, we suspect that the experimental normalization at this energy is approximately a factor of two too high. (author). Letter-to-the-editor

  5. Hydrogen-Like Atom Description in the Framework of Quantum Mechanics with Consequently Probabilistic Interpretation

    CERN Document Server

    Zhidkov, E P

    2000-01-01

    In the paper a research of spectrum of the energy operator of the hydrogen-like atom in quantum mechanics with non-negative quantum function of distribution (QFD) is carried out. As a principle spectral property of the Hamiltonian its essential spectrum has been established. We have not got the theoretical response on questions of the evaluation of numbers and quantities of eigenvalues, which do not belong the essential spectrum. A method of numerical searching to answer these questions has been proposed.

  6. Regularity and Chaos in the Hydrogen Atom Highly Excited with a Strong Magnetic Field

    Directory of Open Access Journals (Sweden)

    M. Amdouni

    2014-01-01

    Full Text Available The effects of the relativistic corrections on the energy spectra are analyzed. Effective simulations based on manipulations of operators in the Sturmian basis are developed. Discrete and continuous energy spectra of a hydrogen atom with realistic nucleus mass in a strong magnetic field are computed. The transition from regularity to chaos in diamagnetic problem with the effect of the nucleus recoil energy is explored. Anticrossing of energy levels is observed for strong magnetic field.

  7. Hydrogen atom donor compounds as contrast enhancers for black-and-white photothermographic and thermographic elements

    Science.gov (United States)

    Harring, Lori S.; Simpson, Sharon M.; Sansbury, Francis H.

    1997-01-01

    Hydrogen atom donor compounds are useful as contrast enhancers when used in combination with (i) hindered phenol developers, and (ii) trityl hydrazide and/or formyl-phenyl hydrazine co-developers, to produce ultra-high contrast black-and-white photothermographic and thermographic elements. The photothermographic and thermographic elements may be used as a photomask in a process where there is a subsequent exposure of an ultraviolet or short wavelength visible radiation-sensitive imageable medium.

  8. A realistic example of chaotic tunneling: The hydrogen atom inparallel static electric and magnetic fields

    OpenAIRE

    Delande, Dominique; Zakrzewski, Jakub

    2003-01-01

    Statistics of tunneling rates in the presence of chaotic classical dynamics is discussed on a realistic example: a hydrogen atom placed in parallel uniform static electric and magnetic fields, where tunneling is followed by ionization along the fields direction. Depending on the magnetic quantum number, one may observe either a standard Porter-Thomas distribution of tunneling rates or, for strong scarring by a periodic orbit parallel to the external fields, strong deviations from it. For the ...

  9. Phase space structures and ionization dynamics of hydrogen atom in elliptically polarized microwaves

    OpenAIRE

    Shchekinova, Elena; Chandre, Cristel; Uzer, Turgay

    2006-01-01

    International audience The multiphoton ionization of hydrogen atoms in a strong elliptically polarized microwave field exhibits complex features that are not observed for ionization in circular and linear polarized fields. Experimental data reveal high sensitivity of ionization dynamics to the small changes of the field polarization. The multidimensional nature of the problem makes widely used diagnostics of dynamics, such as Poincaré surfaces of section, impractical. We analyze the phase ...

  10. Breit and Quantum Electrodynamics Energy Contributions in Multielectron Atoms from the Relativistic Screened Hydrogenic Model

    Science.gov (United States)

    Di Rocco, Héctor O.; Lanzini, Fernando

    2016-04-01

    The correction to the Coulomb repulsion between two electrons due to the exchange of a transverse photon, referred to as the Breit interaction, as well as the main quantum electrodynamics contributions to the atomic energies (self-energy and vacuum polarization), are calculated using the recently formulated relativistic screened hydrogenic model. Comparison with the results of multiconfiguration Dirac-Hartree-Fock calculations and experimental X- ray energies is made.

  11. Trapping of atomic hydrogen in octasilsesquioxane cages by glow discharge treatment

    International Nuclear Information System (INIS)

    Hydrogen atoms are trapped in octasilsesquioxane ((RSiO3/2)8, R = H, CH3, i-butyl, etc.) cages by electric discharge treatment. The yield of the trapped hydrogen was evaluated to be 1.3 x 10-4 of cage unit by using ESR spectroscopy for (CH3SiO3/2)8 discharged for 4 minutes at room temperature. To obtain a comparable yield of the trapped hydrogen by γ-rays (60Co) irradiation, an absorbed dose of ca. 300 kGy is required, taking two days or more in general. The discharge technique is simple and extremely efficient compared to the conventional method of γ-ray radiolysis. (author)

  12. Methane Formation by Flame-Generated Hydrogen Atoms in the Flame Ionization Detector

    DEFF Research Database (Denmark)

    Holm, Torkil; Madsen, Jørgen Øgaard

    1996-01-01

    The precombustion degradation of organic compounds in the flame ionization detector has been studied (1) by heating the additives in hydrogen in a quartz capillary and analyzing the reaction products by GC and (2) by following the degradation of the additives in a hydrogen flame, by means of a thin...... fused silica probe inserted from the bottom of the flame and connected to the ion source of a mass spectrometer. The results show that the thermic hydrogenolysis of hydrocarbons at flame temperatures produces mixtures of methane, ethene, and ethyne. In the flame, however, ethyne, benzene, isobutane...... atoms, which are formed in the burning hydrogen and which diffuse into the inner core of the flame. The quantitative formation of methane appears to explain the "equal per carbon" rule for the detector response of hydrocarbons, since all carbons are "exchanged" for methane molecules....

  13. 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.

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

    International Nuclear Information System (INIS)

    The loss of one hydrogen from C96H24 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

  15. Polarized Atomic Hydrogen Beam Tests in the Mark-II Ultra-Cold Jet Target.

    Science.gov (United States)

    Luppov, V. G.; Blinov, B. B.; Gladycheva, S. E.; Kageya, T.; Kantsyrev, D. Yu.; Krisch, A. D.; Murray, J. R.; Neumann, J. J.; Raymond, R. S.; Borisov, N. S.; Kleppner, D.; Davidenko, A. M.; Grishin, V. N.

    2000-04-01

    To study spin effects in high energy collisions, we are developing an ultra-cold high-density jet target of proton-spin-polarized hydrogen atoms (Mark-II). The target uses a 12 Tesla magnetic field and a 0.3 K separation cell coated with superfluid helium-4 to produce a slow monochromatic electron-spin-polarized atomic hydrogen beam; an rf transition unit then converts this into a proton-spin-polarized beam, which is focused by a superconducting sextupole into the interaction region. Recently, the Jet produced a measured electron-spin-polarized atomic hydrogen beam of about 10^15 H s-1 into a 0.3 cm^2 area at the detector. This intensity corresponds to the free jet density of about 10^11 H cm-3 with a proton polarization of about 50%. So far, the intensity is limited by the high insulation vacuum pressure due to the evaporation of the separation cell's helium film. The beam's angular and radial distributions were measured. A test of a new superfluid-^4He-coated parabolic mirror, attached to the separation cell, appeared to increase the beam intensity by a factor of about 3, as expected.

  16. Polarized Atomic Hydrogen Beam Tests in the Michigan Ultra-Cold Jet Target

    Science.gov (United States)

    Kageya, T.; Blinov, B. B.; Denbow, J. M.; Kandes, M. C.; Krisch, A. D.; Kulkarni, D. A.; Lehman, M. A.; Luppov, V. G.; Morozov, V. S.; Murray, J. R.; Peters, C. C.; Raymond, R. S.; Ross, M. R.; Yonehara, K.; Borisov, N. S.; Fimushkin, V. V.; Kleppner, D.; Grishin, V. N.; Mysnik, A. L.

    2001-04-01

    To study spin effects in high energy collisions, we are developing an ultra-cold high-density jet target of proton-spin-polarized hydrogen atoms (Michigan Jet Target). The target uses a 12 Tesla magnetic field and a 0.3 K separation cell coated with superfluid helium-4 to produce a slow monochromatic electron-spin-polarized atomic hydrogen beam; an rf transition unit then converts this into a proton-spin-polarized beam, which is focused by a superconducting sextupole into the interaction region. The Jet produced, at the detector, a spin-polarized atomic hydrogen beam with a measured intensity of about 1.7 10^15 H s-1 and a FWHM area of less than 0.13 cm^2. This intensity corresponds to a free jet density of about 1.3 10^12 H cm-3 with a proton polarization of about 50%. When the transition RF unit is installed, we expect a proton polarization higher than 90%.

  17. Excursion, Roaming and Migration of Hydrogen Atom during Dissociation of Formaldehyde

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Hyungrae [Hankuk Univ. of Foreign Studies, Seoul (Korea, Republic of)

    2014-05-15

    Several interesting features in trajectory were observed in the direct dynamics study of formaldehyde dissociation above radical dissociation limit. The hydrogen atom deliberately placed on the radical dissociation path can turn around at some distance from C without completion of dissociation and return to HCO moiety, colliding with it just as in a radical-radical recombination and producing a highly energized molecule. Excursion of a hydrogen atom to a distance of 6-8 bohrs and migration of a hydrogen atom back and forth between C and O are two of the most interesting features exhibited by the energized molecule. A series of excursions is seen to lead to a different kind of dissociation resembling roaming-like dissociation characterized by high vibrational excitation of H{sub 2} fragment. It is suggested that excursion occurs due to involvement of two different force field systems that exhibit discontinuity in 6-8 bohrs from HCO moiety. We argue that roaming is a non-zero impact parameter version of the excursion.

  18. Fate of accidental symmetries of the relativistic hydrogen atom in a spherical cavity

    Science.gov (United States)

    Al-Hashimi, M. H.; Shalaby, A. M.; Wiese, U.-J.

    2015-11-01

    The non-relativistic hydrogen atom enjoys an accidental SO(4) symmetry, that enlarges the rotational SO(3) symmetry, by extending the angular momentum algebra with the Runge-Lenz vector. In the relativistic hydrogen atom the accidental symmetry is partially lifted. Due to the Johnson-Lippmann operator, which commutes with the Dirac Hamiltonian, some degeneracy remains. When the non-relativistic hydrogen atom is put in a spherical cavity of radius R with perfectly reflecting Robin boundary conditions, characterized by a self-adjoint extension parameter γ, in general the accidental SO(4) symmetry is lifted. However, for R =(l + 1) (l + 2) a (where a is the Bohr radius and l is the orbital angular momentum) some degeneracy remains when γ = ∞ or γ =2/R. In the relativistic case, we consider the most general spherically and parity invariant boundary condition, which is characterized by a self-adjoint extension parameter. In this case, the remnant accidental symmetry is always lifted in a finite volume. We also investigate the accidental symmetry in the context of the Pauli equation, which sheds light on the proper non-relativistic treatment including spin. In that case, again some degeneracy remains for specific values of R and γ.

  19. Excursion, Roaming and Migration of Hydrogen Atom during Dissociation of Formaldehyde

    International Nuclear Information System (INIS)

    Several interesting features in trajectory were observed in the direct dynamics study of formaldehyde dissociation above radical dissociation limit. The hydrogen atom deliberately placed on the radical dissociation path can turn around at some distance from C without completion of dissociation and return to HCO moiety, colliding with it just as in a radical-radical recombination and producing a highly energized molecule. Excursion of a hydrogen atom to a distance of 6-8 bohrs and migration of a hydrogen atom back and forth between C and O are two of the most interesting features exhibited by the energized molecule. A series of excursions is seen to lead to a different kind of dissociation resembling roaming-like dissociation characterized by high vibrational excitation of H2 fragment. It is suggested that excursion occurs due to involvement of two different force field systems that exhibit discontinuity in 6-8 bohrs from HCO moiety. We argue that roaming is a non-zero impact parameter version of the excursion

  20. The distribution of atomic hydrogen in EAGLE galaxies: morphologies, profiles, and HI holes

    CERN Document Server

    Bahe, Yannick M; Kauffmann, Guinevere; Bower, Richard G; Schaye, Joop; Furlong, Michelle; Lagos, Claudia; Schaller, Matthieu; Trayford, James W; Vecchia, Claudio Dalla; Theuns, Tom

    2015-01-01

    We compare the mass and internal distribution of atomic hydrogen (HI) in 2200 present-day central galaxies with M_star > 10^10 M_Sun from the 100 Mpc EAGLE Reference simulation to observational data. Atomic hydrogen fractions are corrected for self-shielding using a fitting formula from radiative transfer simulations and for the presence of molecular hydrogen using an empirical or a theoretical prescription from the literature. The resulting neutral hydrogen fractions, M_(HI+H2)/M_star, agree with observations to better than 0.1 dex for galaxies with M_star between 10^10 and 10^11 M_Sun. Our fiducial, empirical H2 model based on gas pressure results in galactic HI mass fractions, M_HI/M_star, that agree with observations from the GASS survey to better than 0.3 dex, but the alternative theoretical H2 formula leads to a negative offset in M_HI/M_star of up to 0.5 dex. Visual inspection reveals that most HI disks in simulated HI-rich galaxies are vertically disturbed, plausibly due to recent accretion events. Ma...

  1. Muon transfer from muonic hydrogen to heavier atoms; Transfert de charge muonique

    Energy Technology Data Exchange (ETDEWEB)

    Dupays, A

    2004-06-01

    This work concerns muon transfer from muonic hydrogen to heavier atoms. Recently, a method of measurement of the hyperfine structure of ground-state muonic hydrogen based on the collision energy dependence of the muon transfer rate to oxygen has been proposed. This proposal is based on measurements which where performed at the Paul Scherrer Institute in the early nineties which indicate that the muon transfer from muonic hydrogen to oxygen increases by a factor of 4 going from thermal to 0.12 eV energies. The motivation of our calculations was to confirm this behaviour. To study the collision energy dependence of the muon transfer rate, we have used a time-independent close-coupling method. We have set up an hyperspherical elliptic formalism valid for nonzero total angular momentum which allows accurate computations of state-to-state reactive and charge exchange processes. We have applied this formalism to muon-transfer process to oxygen and neon. The comparison with experimental results is in both cases excellent. Finally, the neon transfer rate dependence with energy suggests to use neon instead of oxygen to perform a measurement of the hyperfine structure of muonic hydrogen. The results of accurate calculations of the muon transfer rates from muonic protium and deuterium atoms to nitrogen, oxygen and neon are also reported. Very good agreement with measured rates is obtained and for the three systems, the isotopic effect is perfectly reproduced. (author)

  2. On the combination of a low energy hydrogen atom beam with a cold multipole ion trap

    Energy Technology Data Exchange (ETDEWEB)

    Borodi, Gheorghe

    2008-12-09

    The first part of the activities of this thesis was to develop a sophisticated ion storage apparatus dedicated to study chemical processes with atomic hydrogen. The integration of a differentially pumped radical beam source into an existing temperature variable 22- pole trapping machine has required major modifications. Since astrophysical questions have been in the center of our interest, the introduction first gives a short overview of astrophysics and -chemistry. The basics of ion trapping in temperature variable rf traps is well-documented in the literature; therefore, the description of the basic instrument (Chapter 2) is kept rather short. Much effort has been put into the development of an intense and stable source for hydrogen atoms the kinetic energy of which can be changed. Chapter 3 describes this module in detail with emphasis on the integration of magnetic hexapoles for guiding the atoms and special treatments of the surfaces for reducing H-H recombination. Due to the unique sensitivity of the rf ion trapping technique, this instrument allows one to study a variety of reactions of astrochemical and fundamental interest. The results of this work are summarized in Chapter 4. Reactions of CO{sub 2}{sup +} with hydrogen atoms and molecules have been established as calibration standard for in situ determination of H and H{sub 2} densities over the full temperature range of the apparatus (10 K-300 K). For the first time, reactions of H- and D-atoms with the ionic hydrocarbons CH{sup +}, CH{sub 2}{sup +}, and CH{sub 4}{sup +} have been studied at temperatures of interstellar space. A very interesting, not yet fully understood collision system is the interaction of protonated methane with H. The outlook presents some ideas, how to improve the new instrument and a few reaction systems are mentioned which may be studied next. (orig.)

  3. On the combination of a low energy hydrogen atom beam with a cold multipole ion trap

    International Nuclear Information System (INIS)

    The first part of the activities of this thesis was to develop a sophisticated ion storage apparatus dedicated to study chemical processes with atomic hydrogen. The integration of a differentially pumped radical beam source into an existing temperature variable 22- pole trapping machine has required major modifications. Since astrophysical questions have been in the center of our interest, the introduction first gives a short overview of astrophysics and -chemistry. The basics of ion trapping in temperature variable rf traps is well-documented in the literature; therefore, the description of the basic instrument (Chapter 2) is kept rather short. Much effort has been put into the development of an intense and stable source for hydrogen atoms the kinetic energy of which can be changed. Chapter 3 describes this module in detail with emphasis on the integration of magnetic hexapoles for guiding the atoms and special treatments of the surfaces for reducing H-H recombination. Due to the unique sensitivity of the rf ion trapping technique, this instrument allows one to study a variety of reactions of astrochemical and fundamental interest. The results of this work are summarized in Chapter 4. Reactions of CO2+ with hydrogen atoms and molecules have been established as calibration standard for in situ determination of H and H2 densities over the full temperature range of the apparatus (10 K-300 K). For the first time, reactions of H- and D-atoms with the ionic hydrocarbons CH+, CH2+, and CH4+ have been studied at temperatures of interstellar space. A very interesting, not yet fully understood collision system is the interaction of protonated methane with H. The outlook presents some ideas, how to improve the new instrument and a few reaction systems are mentioned which may be studied next. (orig.)

  4. On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide

    DEFF Research Database (Denmark)

    Sánchez, Marina; Alkorta, Ibon; Elguero, José;

    2014-01-01

    partitioned into atomic and group contributions. In the present work, we investigate the transferability of such individual contributions in a series of small, chiral molecules: hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide. The isotropic atomic or group contributions have been evaluated for...... the hydrogen, oxygen and carbon atoms as well as for the methyl group at the level of time-dependent density functional theory with the B3LYP exchange-correlation functional employing a large Gaussian basis set. We find that the atomic or group contributions are not transferable among these three...

  5. A ``local observables'' method for wave mechanics applied to atomic hydrogen

    Science.gov (United States)

    Bowman, Peter J.

    2008-12-01

    An alternative method of deriving the values of the observables of atomic systems is presented. Rather than using operators and eigenvalues the local variables method uses the continuity equation together with current densities derived from wave functions that are solutions of the Dirac or Pauli equation. The method is applied to atomic hydrogen using the usual language of quantum mechanics rather than that of geometric algebra with which the method is often associated. The picture of the atom that emerges is one in which the electron density as a whole is rotating about a central axis. The results challenge some assumptions of conventional quantum mechanics. Electron spin is shown to be a property of the dynamical motion of the electron and not an intrinsic property of the electron, the ground state of hydrogen is shown to have an orbital angular momentum of ℏ, and excited states are shown to have angular momenta that are different from the eigenvalues of the usual quantum mechanical operators. The uncertainty relations are found not to be applicable to the orthogonal components of the angular momentum. No double electron spin gyromagnetic ratio is required to account for the observed magnetic moments, and the behavior of the atom in a magnetic field is described entirely in kinetic terms.

  6. Preliminary measurements of doubly differential cross sections for ejection of electrons from atomic and molecular hydrogen by 70-keV helium ions

    International Nuclear Information System (INIS)

    A mixture of atomic and molecular hydrogen, generated by a Slevin hydrogen atom source, was used as the target for 70-keV He+ ions. Procedures were devised to extract the ratio of the cross sections for hydrogen atoms to hydrogen molecules. The cross sections for hydrogen molecules were then measured separately and the cross sections for hydrogen atoms obtained. The cross sections for ejection of electrons, differential in the angle and energy of ejection, were measured over the 15 degrees-160 degrees range of angles and at electron energies from 1.5 to 130 eV

  7. Preliminary measurements of doubly differential cross sections for ejection of electrons from atomic and molecular hydrogen by 70-keV helium ions

    Energy Technology Data Exchange (ETDEWEB)

    Hsu, Y.Y.; Gealy, M.W.; Kerby, G.W.; Rudd, M.E. [Univ. of Nebraska, Lincoln, NB (United States)

    1993-05-01

    A mixture of atomic and molecular hydrogen, generated by a Slevin hydrogen atom source, was used as the target for 70-keV He{sup +} ions. Procedures were devised to extract the ratio of the cross sections for hydrogen atoms to hydrogen molecules. The cross sections for hydrogen molecules were then measured separately and the cross sections for hydrogen atoms obtained. The cross sections for ejection of electrons, differential in the angle and energy of ejection, were measured over the 15{degrees}-160{degrees} range of angles and at electron energies from 1.5 to 130 eV.

  8. Semiclassical Calculation of Recurrence Spectra of Rydberg Hydrogen Atom Near a Metal Surface

    Institute of Scientific and Technical Information of China (English)

    WANG De-Hua

    2009-01-01

    Using closed orbit theory, we give a clear physical picture description of the Rydberg hydrogen atom near a metal surface and calculate the Fourier transformed recurrence spectra of this system at different scaled energies below ionization threshold.The results show that with the increase of the scaled energy, the number of the closed orbit increases greatly.Some of the orbits are created by the bifurcation of the perpendicular orbit.This case is quite similar to the Rydberg atom in an electric field.When the scaled energy increases furthermore, chaotic orbits appear.This study provides a different perspective on the dynamical behavior of the Rydberg atom near a metal surface.

  9. High-multipole excitations of hydrogen-like atoms by twisted photons near a phase singularity

    Science.gov (United States)

    Afanasev, Andrei; Carlson, Carl E.; Mukherjee, Asmita

    2016-07-01

    We calculate transition amplitudes and cross sections for excitation of hydrogen-like atoms by the twisted photon states, or photon states with angular momentum projection on the direction of propagation exceeding ℏ. If the target atom is located at distances of the order of atomic size near the phase singularity in the vortex center, the transition rates into the states with orbital angular momentum {l}f\\gt 1 become comparable with the rates for electric dipole transitions. It is shown that when the transition rates are normalized to the local photon flux, the resulting cross sections for {l}f\\gt 1 are singular near the optical vortex center. The relation to the ‘quantum core’ concept introduced by Berry and Dennis is discussed.

  10. Non-perturbative calculations for the multiphoton ionization of hydrogen and lithium atoms

    International Nuclear Information System (INIS)

    Multiphoton ionization rates for the Hydrogen atom are calculated by direct solution of the time-dependent Schrodinger equation for several intensities at a photon energy of 5.0 eV (KrF laser). Ionization rates for linear polarized light are extracted front the time evolution of the ground state on a 2d cylindrical coordinate lattice, while rates for circular polarized light are extracted from calculations on a 3d Cartesian coordinate lattice. Multiphoton ionization rates for the Lithium atom are calculated in the frozen-core TDHF approximation for a variety of intensities and photon frequencies. The time-dependent equation for the valence HF orbital is solved on a 2d cylindrical coordinate lattice using both fixed and variable grid spacings. The non-perturbative results for both atoms are in sharp contrast to perturbation theory predictions

  11. High-Multipole Excitations of Hydrogen-Like Atoms by Twisted Photons near Phase Singularity

    CERN Document Server

    Afanasev, Andrei; Mukherjee, Asmita

    2016-01-01

    We calculate transition amplitudes and cross sections for excitation of hydrogen-like atoms by the twisted photon states, or photon states with angular momentum projection on the direction of propagation exceeding $\\hbar$. If the target atom is located at distances of the order of atomic size near the phase singularity in the vortex center, the transitions rates into the states with orbital angular momentum $l_f>1$ become comparable with the rates for electric dipole transitions. It is shown that when the transition rates are normalized to the local photon flux, the resulting cross sections for $l_f>1$ are singular near the optical vortex center. Relation to the "quantum core" concept introduced by Berry and Dennis is discussed.

  12. Isotope Dependence and Quantum Effects on Atomic Hydrogen Diffusion in Liquid Water.

    Science.gov (United States)

    Walker, J A; Mezyk, S P; Roduner, E; Bartels, D M

    2016-03-01

    Relative diffusion coefficients were determined in water for the D, H, and Mu isotopes of atomic hydrogen by measuring their diffusion-limited spin-exchange rate constants with Ni(2+) as a function of temperature. H and D atoms were generated by pulse radiolysis of water and measured by time-resolved pulsed EPR. Mu atoms are detected by muonium spin resonance. To isolate the atomic mass effect from solvent isotope effect, we measured all three spin-exchange rates in 90% D2O. The diffusion depends on the atomic mass, demonstrating breakdown of Stokes-Einstein behavior. The diffusion can be understood using a combination of water "cavity diffusion" and "hopping" mechanisms, as has been proposed in the literature. The H/D isotope effect agrees with previous modeling using ring polymer molecular dynamics. The "quantum swelling" effect on muonium due to its larger de Broglie wavelength does not seem to slow its "hopping" diffusion as much as predicted in previous work. Quantum effects of both the atom mass and the water librations have been modeled using RPMD and a qTIP4P/f quantized flexible water model. These results suggest that the muonium diffusion is very sensitive to the Mu versus water potential used. PMID:26623663

  13. First-principles calculation on the interaction of an interstitial hydrogen atom with a screw dislocation in BCC iron

    International Nuclear Information System (INIS)

    The interaction of an interstitial hydrogen atom with a screw dislocation in BCC iron has been determined using the first principles calculation. The calculation was carried out for a pair of screw dislocations using the large-scale supercell containing 231 atoms and 1 x 1 x 4 k-point samplings. It is found that a hydrogen atom at an octahedral site near the screw dislocation attracts the dislocation core under the applied shear stress condition. However, the resultant stress-strain relation in the presence of a hydrogen atom is found to be almost the same with that of no hydrogen case. This indicates clearly that a significant enhancement of dislocation mobility, previously reported in Al, is not observed in BCC iron. (author)

  14. Atomic and electronic structure of hydrogen on ZnO (1bar 100) surface: ab initio hybrid calculations

    Science.gov (United States)

    Usseinov, A. B.; Kotomin, E. A.; Zhukovskii, Yu F.; Purans, J.; Sorokin, A. V.; Akilbekov, A. T.

    2013-12-01

    Hydrogen atoms unavoidably incorporated into ZnO during growth of bulk samples and thin films considerably affect their electrical conductivity. The results of first principles hybrid LCAO calculations are discussed for hydrogen atoms in the bulk and on the non-polar ZnO (1bar 100) surface. The incorporation energy, the atomic relaxation, the electronic density redistribution and the electronic structure modifications are compared for the surface adsorption and bulk interstitial H positions. It is shown that hydrogen has a strong binding with the surface O ions (2.7 eV) whereas its incorporation into bulk is energetically unfavorable. Surface hydrogen atoms are very shallow donors, thus, contributing to the electronic conductivity.

  15. Physical reason for quantum behaviour of the electron and stability of the main state of the hydrogen atom

    International Nuclear Information System (INIS)

    An electron model is proposed explaining the physical reasons for its nonrelativistic quantum-mechanical behaviour, the origin of its own mechanical and magnetic momentum and field energy. As an example the main electron state in hydrogen atom is obtained

  16. Ethylene hydrogenation on a Rh(100) surface

    Science.gov (United States)

    Egawa, C.; Katayama, S.; Oki, S.

    1997-02-01

    Ultraviolet photoemission spectra from ethylene adsorbed at 80 K clearly show the presence of di-σ-bonded and π-bonded ethylene on clean and H-precovered Rh(100) surfaces, respectively. In temperature programmed reaction spectroscopy, one-third of this weakly adsorbed π-bonded ethylene is effectively hydrogenated to ethane below 200 K in contrast to the di-σ-bonded ethylene coadsorbed with hydrogen atoms. This is strong support for π-bonded ethylene as a primary intermediate in the reaction of ethylene hydrogenation.

  17. Influence of an external field on the decay of coherently excited n = 2 states of the hydrogen atom

    International Nuclear Information System (INIS)

    We analyse the validity of the approximation of neglecting the 22S1/2-22P3/2 coupling in the description of the fluorescence from the n = 2 states of hydrogen atoms decaying in the presence of an external electric field. The results show the inadequacy of such an approach and point to the need for a re-interpretation of some previously reported experimental values of the state multipoles of the collisionally excited n = 2 hydrogen atoms. (Author)

  18. Ab initio study of Ga-GaN system: Transition from adsorbed metal atoms to a metal–semiconductor junction

    Energy Technology Data Exchange (ETDEWEB)

    Witczak, Przemysław; Kempisty, Pawel; Strak, Pawel [Institute of High Pressure Physics, Polish Academy of Sciences, Sokołowska 29/37, 01-142 Warsaw (Poland); Krukowski, Stanisław, E-mail: stach@unipress.waw.pl [Institute of High Pressure Physics, Polish Academy of Sciences, Sokołowska 29/37, 01-142 Warsaw, Poland and Interdisciplinary Centre for Modelling, University of Warsaw, Pawińskiego 5a, 02-106 Warsaw (Poland)

    2015-11-15

    Ab initio studies of a GaN(0001)-Ga system with various thicknesses of a metallic Ga layer were undertaken. The studied systems extend from a GaN(0001) surface with a fractional coverage of gallium atoms to a Ga-GaN metal–semiconductor (m–s) contact. Electronic properties of the system are simulated using density functional theory calculations for different doping of the bulk semiconductor. It is shown that during transition from a bare GaN(0001) surface to a m–s heterostructure, the Fermi level stays pinned at a Ga-broken bond highly dispersive surface state to Ga–Ga states at the m–s interface. Adsorption of gallium leads to an energy gain of about 4 eV for a clean GaN(0001) surface and the energy decreases to 3.2 eV for a thickly Ga-covered surface. The transition to the m–s interface is observed. For a thick Ga overlayer such interface corresponds to a Schottky contact with a barrier equal to 0.9 and 0.6 eV for n- and p-type, respectively. Bond polarization-related dipole layer occurring due to an electron transfer to the metal leads to a potential energy jump of 1.5 eV, independent on the semiconductor doping. Additionally high electron density in the Ga–Ga bond region leads to an energy barrier about 1.2 eV high and 4 Å wide. This feature may adversely affect the conductivity of the n-type m–s system.

  19. Behavior of adsorbed diphenyl-sulfide on the Pd/C catalyst for o-chloronitrobenzene hydrogenation

    Institute of Scientific and Technical Information of China (English)

    Chang Su; Xiao-Nian Li; Qun-Feng Zhang; Lei Ma; Chun-Shan Lu; Feng Feng

    2013-01-01

    A series of diphenyl-sulfide (Ph2S)-immobilized Pd/C catalysts (Pd-Ph2S(x)/C) were prepared using the wetness-impregnation and immobilization method.Pd-Ph2S(x)/C catalysts employed for the hydrogenation of o-chloronitrobenzene showed very high selectivity.The structure of Pd-Ph2S(x)/C with different molar ratio of ligand (x-values) was characterized by XPS and TG-DSC-MS.The results suggest a "saturated" surface ratio of Ph2S/Pd (about 0.3) was formed on the Pd-Ph2S(x)/C catalysts surface.The Ph2S immobilized on the Pd particle is quite stable,and the desorption of Ph2S or dissociative loss of phenyl group was only found at temperatures above 500 K.The possible catalytic mechanism of the Pd-Ph2S(x)/C catalyst was also discussed.

  20. Selective hydrogenation of 1,3-butadiene on platinum-copper alloys at the single-atom limit.

    Science.gov (United States)

    Lucci, Felicia R; Liu, Jilei; Marcinkowski, Matthew D; Yang, Ming; Allard, Lawrence F; Flytzani-Stephanopoulos, Maria; Sykes, E Charles H

    2015-01-01

    Platinum is ubiquitous in the production sectors of chemicals and fuels; however, its scarcity in nature and high price will limit future proliferation of platinum-catalysed reactions. One promising approach to conserve platinum involves understanding the smallest number of platinum atoms needed to catalyse a reaction, then designing catalysts with the minimal platinum ensembles. Here we design and test a new generation of platinum-copper nanoparticle catalysts for the selective hydrogenation of 1,3-butadiene,, an industrially important reaction. Isolated platinum atom geometries enable hydrogen activation and spillover but are incapable of C-C bond scission that leads to loss of selectivity and catalyst deactivation. γ-Alumina-supported single-atom alloy nanoparticle catalysts with <1 platinum atom per 100 copper atoms are found to exhibit high activity and selectivity for butadiene hydrogenation to butenes under mild conditions, demonstrating transferability from the model study to the catalytic reaction under practical conditions. PMID:26449766

  1. Selective hydrogenation of 1,3-butadiene on platinum-copper alloys at the single-atom limit

    Science.gov (United States)

    Lucci, Felicia R.; Liu, Jilei; Marcinkowski, Matthew D.; Yang, Ming; Allard, Lawrence F.; Flytzani-Stephanopoulos, Maria; Sykes, E. Charles H.

    2015-10-01

    Platinum is ubiquitous in the production sectors of chemicals and fuels; however, its scarcity in nature and high price will limit future proliferation of platinum-catalysed reactions. One promising approach to conserve platinum involves understanding the smallest number of platinum atoms needed to catalyse a reaction, then designing catalysts with the minimal platinum ensembles. Here we design and test a new generation of platinum-copper nanoparticle catalysts for the selective hydrogenation of 1,3-butadiene,, an industrially important reaction. Isolated platinum atom geometries enable hydrogen activation and spillover but are incapable of C-C bond scission that leads to loss of selectivity and catalyst deactivation. γ-Alumina-supported single-atom alloy nanoparticle catalysts with <1 platinum atom per 100 copper atoms are found to exhibit high activity and selectivity for butadiene hydrogenation to butenes under mild conditions, demonstrating transferability from the model study to the catalytic reaction under practical conditions.

  2. A Guided-Inquiry Lab for the Analysis of the Balmer Series of the Hydrogen Atomic Spectrum

    Science.gov (United States)

    Bopegedera, A. M. R. P.

    2011-01-01

    A guided-inquiry lab was developed to analyze the Balmer series of the hydrogen atomic spectrum. The emission spectrum of hydrogen was recorded with a homemade benchtop spectrophotometer. By drawing graphs and a trial-and-error approach, students discover the linear relationship presented in the Rydberg formula and connect it with the Bohr model…

  3. Crystal plasticity computation and atomic force microscopy analysis of the internal hydrogen-induced slip localization on polycrystalline stainless steel

    International Nuclear Information System (INIS)

    A local approach combining atomic force microscopy measurements and finite-element calculations at the grain scale is proposed to study the effects of hydrogen on the slip morphology of polycrystalline austenitic stainless steel. The definition of a localization index highlighted the particularly visible effect of hydrogen on plastic slip localization in relation to the crystallographic orientation and the intragranular plastic strain level.

  4. Bound state energy of a Coulomb impurity in gapped bilayer graphene: "Hydrogen atom with a Mexican hat"

    OpenAIRE

    Skinner, Brian; Shklovskii, B. I.; Voloshin, M. B.

    2013-01-01

    Application of a perpendicular electric field induces a band gap in bilayer graphene, and it also creates a "Mexican hat" structure in the dispersion relation. This structure has unusual implications for the hydrogen-like bound state of an electron to a Coulomb impurity. We calculate the ground state energy of this hydrogen-like state as a function of the applied interlayer voltage and the effective fine structure constant. Unlike in the normal hydrogen atom, the resulting wavefunction has ma...

  5. Enhanced binding capacity of boronate affinity adsorbent via surface modification of silica by combination of atom transfer radical polymerization and chain-end functionalization for high-efficiency enrichment of cis-diol molecules

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Wei; He, Maofang; Wang, Chaozhan; Wei, Yinmao, E-mail: ymwei@nwu.edu.cn

    2015-07-30

    Boronate affinity materials have been widely used for specific separation and preconcentration of cis-diol molecules, but most do not have sufficient capacity due to limited binding sites on the material surface. In this work, we prepared a phenylboronic acid-functionalized adsorbent with a high binding capacity via the combination of surface-initiated atom transfer radical polymerization (SI-ATRP) and chain-end functionalization. With this method, the terminal chlorides of the polymer chains were used fully, and the proposed adsorbent contains dense boronic acid polymers chain with boronic acid on the chain end. Consequently, the proposed adsorbent possesses excellent selectivity and a high binding capacity of 513.6 μmol g{sup −1} for catechol and 736.8 μmol g{sup −1} for fructose, which are much higher than those of other reported adsorbents. The dispersed solid-phase extraction (dSPE) based on the prepared adsorbent was used for extraction of three cis-diol drugs (i.e., epinephrine, isoprenaline and caffeic acid isopropyl ester) from plasma; the eluates were analyzed by HPLC-UV. The reduced amount of adsorbent (i.e., 2.0 mg) could still eliminate interferences efficiently and yielded a recovery range of 85.6–101.1% with relative standard deviations ranging from 2.5 to 9.7% (n = 5). The results indicated that the proposed strategy could serve as a promising alternative to increase the density of surface functional groups on the adsorbent; thus, the prepared adsorbent has the potential to effectively enrich cis-diol substances in real samples. - Highlights: • Boronate adsorbent is prepared via ATRP and chain-end functionalization. • The adsorbent has quite high binding capacity for cis-diols. • Binding capacity is easily manipulated by ATRP condition. • Chain-end functionalization can improve binding capacity significantly. • Reduced adsorbent is consumed in dispersed solid-phase extraction of cis-diols.

  6. Enhanced binding capacity of boronate affinity adsorbent via surface modification of silica by combination of atom transfer radical polymerization and chain-end functionalization for high-efficiency enrichment of cis-diol molecules

    International Nuclear Information System (INIS)

    Boronate affinity materials have been widely used for specific separation and preconcentration of cis-diol molecules, but most do not have sufficient capacity due to limited binding sites on the material surface. In this work, we prepared a phenylboronic acid-functionalized adsorbent with a high binding capacity via the combination of surface-initiated atom transfer radical polymerization (SI-ATRP) and chain-end functionalization. With this method, the terminal chlorides of the polymer chains were used fully, and the proposed adsorbent contains dense boronic acid polymers chain with boronic acid on the chain end. Consequently, the proposed adsorbent possesses excellent selectivity and a high binding capacity of 513.6 μmol g−1 for catechol and 736.8 μmol g−1 for fructose, which are much higher than those of other reported adsorbents. The dispersed solid-phase extraction (dSPE) based on the prepared adsorbent was used for extraction of three cis-diol drugs (i.e., epinephrine, isoprenaline and caffeic acid isopropyl ester) from plasma; the eluates were analyzed by HPLC-UV. The reduced amount of adsorbent (i.e., 2.0 mg) could still eliminate interferences efficiently and yielded a recovery range of 85.6–101.1% with relative standard deviations ranging from 2.5 to 9.7% (n = 5). The results indicated that the proposed strategy could serve as a promising alternative to increase the density of surface functional groups on the adsorbent; thus, the prepared adsorbent has the potential to effectively enrich cis-diol substances in real samples. - Highlights: • Boronate adsorbent is prepared via ATRP and chain-end functionalization. • The adsorbent has quite high binding capacity for cis-diols. • Binding capacity is easily manipulated by ATRP condition. • Chain-end functionalization can improve binding capacity significantly. • Reduced adsorbent is consumed in dispersed solid-phase extraction of cis-diols

  7. Analysis of the differential cross section for the hydrogen atom ionization by fast electrons in an uniform electric field

    International Nuclear Information System (INIS)

    Quantitative analysis of the differential cross section for a hydrogen atom ionization by fast electrons in the Born nonrelativistic approximation in the external homogeneous electric field, is carried out. It is shown that the cross section obtained may essentially differ from the similar cross section of an isolated atom ionization by angular distribution of the secondary pulses, oscillation components and magnitude

  8. Repulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging

    Science.gov (United States)

    Lee, Alex J.; Sakai, Yuki; Kim, Minjung; Chelikowsky, James R.

    2016-05-01

    Experimental atomic force microscopy (AFM) studies have reported distinct features in regions with little electron density for various organic systems. These unexpected features have been proposed to be a direct visualization of intermolecular hydrogen bonding. Here, we apply a computational method using ab initio real-space pseudopotentials along with a scheme to account for tip tilting to simulate AFM images of the 8-hydroxyquinoline dimer and related systems to develop an understanding of the imaging mechanism for hydrogen bonds. We find that contrast for the observed "hydrogen bond" feature comes not from the electrostatic character of the bonds themselves but rather from repulsive tip tilting induced by neighboring electron-rich atoms.

  9. Heterogeneous catalytic processes on cobalt, molybdenum and cobalt-molybdenum catalysts studied by temperature-programmed desorption and temperature-programmed reaction. 27 H-D exchange between adsorbed hydrogen and various coadsorbed molecules on the surface of Co-Mo catalysts

    International Nuclear Information System (INIS)

    The H-D-exchange between hydrogen adsorbed on the surface of reduced catalyst Co-Mo/Al2O3 and molecules of coadsorbates: D2O, benzene C6D6, cyclohexane C6D12 and propanethiol C3H7SH, has been studied under conditions of temperature-programmed reaction. It has been discovered that al the forms of hydrogen adsorbed on the catalyst take part in H-D-exchange. Spillover hydrogen adsorbed on a substrate features a high degree of Y-D-exchange with the coadsorbates mentioned. 2 refs., 6 figs

  10. The effect of sorbed hydrogen on the dissolution of iron in a thiocyanate-containing sulfuric acid

    International Nuclear Information System (INIS)

    One studied influence of metal adsorbed and absorbed atomic hydrogen on speed of iron dissolution in alkali sulfate electrolytes at presence of a promoter of iron hydrogen-absorption (thiocyanate-ions). One calculated degree of electrode surface occupation and hydrogen concentration in iron at different potentials in alkali sulfate solution and with addition of CNS- ions. The speed of iron dissolution is shown to reduce with increase of degree of its surface occupation by hydrogen atoms

  11. Energy levels of hydrogen-like atoms and fundamental constants, pt 1

    CERN Document Server

    Dvoeglazov, V V; Tyukhtyaev, Y N; Dvoeglazov, Valeri V.; Faustov, Rudolf N.; Tyukhtyaev, Yuri N.

    1994-01-01

    The present review includes the description of theoretical methods for the investigations of the spectra of hydrogen-like systems. Various versions of the quasipotential approach and the method of the effective Dirac equation are considered. The new methods, which have been developed in the eighties, are described. These are the method for the investigation of the spectra by means of the quasipotential equation with the relativistic reduced mass and the method for a selection of the logarithmic corrections by means of the renormalization group equation. The special attention is given to the construction of a perturbation theory and the selection of graphs, whereof the contributions of different orders of $\\alpha$, the fine structure constant, to the energy of the fine and hyperfine splitting in a positronium, a muonium and a hydrogen atom could be calculated. In the second part of this article the comparison of the experimental results and the theoretical results concerning the wide range of topics is produce...

  12. Linear polarization of photons emitted from excited hydrogen atoms formed above metal surfaces

    International Nuclear Information System (INIS)

    This paper presents theoretical results for linear polarization of Lyman-α and Balmer-α emission following single electron capture by hydrogen nuclei to excited levels above Mo surfaces. The polarization degrees are evaluated for photons from the hydrogen atoms outgoing along surface normal with translation velocities of 0.05-1 au. In this geometry, the excited states are aligned with respect to the surface normal (quantization axis). Finite polarization degrees are obtained for electric-dipole photons emitted at right angle to the surface normal; the linear polarization preferentially along the surface plane at lower translation velocities turns to the surface normal at higher velocities (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  13. Relativistic Spectrum of Hydrogen Atom in Space-Time Non-Commutativity

    CERN Document Server

    Moumni, Mustafa; Zaim, Slimane; 10.1063/1.4715429

    2012-01-01

    We study space-time non-commutativity applied to the hydrogen atom via the Seiberg-Witten map and its phenomenological effects. We find that it modifies the Coulomb potential in the Hamiltonian and add an r-3 part. By calculating the energies from Dirac equation using perturbation theory, we study the modifications to the hydrogen spectrum. We find that it removes the degeneracy with respect to the total angular momentum quantum number and acts like a Lamb shift. Comparing the results with experimental values from spectroscopy, we get a new bound for the space-time non-commutative parameter. N.B: In precedent works (arXiv:0907.1904, arXiv:1003.5732 and arXiv:1006.4590), we have used the Bopp Shift formulation of non-commutativity but here use it \\`a la Seiberg-Witten in the Relativistic case.

  14. Solar wind heating beyond 1 AU. [interplanetary atomic hydrogen gas effect on protons and electrons

    Science.gov (United States)

    Holzer, T. E.; Leer, E.

    1973-01-01

    The effect of an interplanetary atomic hydrogen gas on solar wind proton, electron and alpha-particle temperatures beyond 1 AU is considered. It is shown that the proton temperature (and probably also the alpha-particle temperature) reaches a minimum between 2 AU and 4 AU, depending on values chosen for solar wind and interstellar gas parameters. Heating of the electron gas depends primarily on the thermal coupling of the protons and electrons. For strong coupling, the electron temperature reaches a minimum between 4 AU and 8 AU, but for weak coupling (Coulomb collisions only), the electron temperature continues to decrease throughout the inner solar system. A spacecraft travelling to Jupiter should be able to observe the heating effect of the solar wind-interplanetary hydrogen interaction, and from such observations it may be possible of infer some properties of the interstellar neutral gas.

  15. Incident angle dependence of reactions between graphene and hydrogen atom by molecular dynamics simulation

    CERN Document Server

    Saito, Seiki; Nakamura, Hiroaki

    2009-01-01

    Incident angle dependence of reactions between graphene and hydrogen atoms are obtained qualitatively by classical molecular dynamics simulation under the NVE condition with modified Brenner reactive empirical bond order (REBO) potential. Chemical reaction depends on two parameters, i.e., polar angle $\\theta$ and azimuthal angle $\\phi$ of the incident hydrogen. From the simulation results, it is found that the reaction rates strongly depend on polar angle $\\theta$. Reflection rate becomes larger with increasing $\\theta$, and the $\\theta$ dependence of adsorption rate is also found. The $\\theta$ dependence is caused by three dimensional structure of the small potential barrier which covers adsorption sites. $\\phi$ dependence of penetration rate is also found for large $\\theta$.

  16. Atom-economical synthesis of γ-valerolactone with self-supplied hydrogen from methanol.

    Science.gov (United States)

    Li, Zheng; Tang, Xing; Jiang, Yetao; Wang, Yanjun; Zuo, Miao; Chen, Wei; Zeng, Xianhai; Sun, Yong; Lin, Lu

    2015-11-25

    γ-Valerolactone (GVL), a versatile biomass derived platform molecule, was synthesized with a highest yield of 89.8% from methyl levulinate (ML) using self-supplied H2 coming from the decomposition of MeOH derived partially from ML. Cu-Cr acted as a bi-functional catalyst for both H2 production from MeOH and carbonyl hydrogenation. An extremely low amount of MeOH (29 mol% relative to ML) was initially necessary to start up the hydrocyclization of ML to GVL and MeOH, which is in turn employed as an in situ H2 source for ML hydrogenation, providing an atom-economical pathway for GVL production. PMID:26403664

  17. Neutral atom and negative hydrogen ion production with a Hall accelerator

    International Nuclear Information System (INIS)

    A Hall accelerator was studied with the objective in mind of injecting its output into a cesium charge exchange cell and producing negative ions. Operation of the high current Hall accelerator resulted in the observation of an ionizational instability. Elimination of this instability is possible in one of two ways. Either the arc current can be decreased to a very low level or an extension can be placed in front of the anode and the arc current increased to such a value that the mean free path for ionization is approximately equal to the separation between this extension and the anode. This latter method preionizes the gas before it enters the accelerating stages. Also by nulling the axial magnetic field between the two stages the source efficiency is greatly increased. High current operation also results in the predominant number of particles ejected from the source being neutral. At 0.1 ms into the pulse the source output consists of 940 +- 340 equivalent amperes of atomic hydrogen neutrals with an average energy of 1000 +- 300 eV and 24 A of protons with an energy of 1300 +- 260 eV. At 1 ms the output decreases to 320 +- 110 equivalent amperes of atomic hydrogen neutrals with an average energy of 590 +- 180 eV and 16 A of protons with an average energy of 870 +- 170 eV. The arc currents and voltages at 0.1 ms and 1 ms are approximately 1 kA at 1700 V and 670 A at 1600 V respectively. Two possible explanations are set forth to describe the large flux of neutral particles observed. One is charge exchange of protons on atomic hydrogen within the source. The other is wall neutralization of the accelerated ions after they are driven to the walls via instabilities and normal trajectories

  18. Activation of extended red emission photoluminescence in carbon solids by exposure to atomic hydrogen and UV radiation

    Science.gov (United States)

    Furton, Douglas G.; Witt, Adolf N.

    1993-01-01

    We report on new laboratory results which relate directly to the observation of strongly enhanced extended red emission (ERE) by interstellar dust in H2 photodissociation zones. The ERE has been attributed to photoluminescence by hydrogenated amorphous carbon (HAC). We are demonstrating that exposure to thermally dissociated atomic hydrogen will restore the photoluminescence efficiency of previously annealed HAC. Also, pure amorphous carbon (AC), not previously photoluminescent, can be induced to photoluminesce by exposure to atomic hydrogen. This conversion of AC into HAC is greatly enhanced by the presence of UV irradiation. The presence of dense, warm atomic hydrogen and a strong UV radiation field are characteristic environmental properties of H2 dissociation zones. Our results lend strong support to the HAC photoluminescence explanation for ERE.

  19. Experimental limits on the velocities of sodium atoms sputtered from solid surfaces by hydrogen ions. [Na cloud production around Io

    Science.gov (United States)

    Stoner, J. O., Jr.

    1976-01-01

    Optical emission at 589.0 nm by sodium atoms sputtered from solid targets by hydrogen molecular ions was observed, and no accompanying broadening or shifts of this line could be detected relative to that from a laboratory lamp. This allowed an upper limit of about 500,000 cm/sec on the mean speed of ejected sodium atoms to be calculated. The results are consistent with the hypothesis that the atomic sodium cloud surrounding Io is produced by this mechanism.

  20. Atomic and ionic spectrum lines below 2000A: hydrogen through argon

    Energy Technology Data Exchange (ETDEWEB)

    Kelly, R.L.

    1982-10-01

    A critical tabulation of observed spectral lines below 2000 angstroms has been prepared from the published literature up to July 1978. It is intended principally as an aid to those physicists and astronomers who deal with the spectra of highly stripped atoms. This report includes the first 18 elements, from hydrogen (including deuterium) through argon. The tabulation is divided into two main sections: the spectrum lines by spectrum, and a finding list. The entries for each element give the ionization species, ground state term, and ionization potential, as well as the best values of vacuum wavelength, intensity, and classification. A list of the pertinent references is appended at the end.

  1. Interbasis expansion and SO(3) symmetry in the two-dimensional hydrogen atom.

    Energy Technology Data Exchange (ETDEWEB)

    Torres del Castillo, G.F.; Lopez Villanueva, A. [Universidad Autonoma de Puebla, Puebla (Mexico)

    2001-04-01

    Making use of the SO(3) symmetry of the two-dimensional hydrogen atom, each of the bases for the bound states formed by the separable solutions of the Schroedinger equation in polar and parabolic coordinates are expressed in terms of the other. [Spanish] Usando la simetria SO(3) del atomo de hidrogeno en dos dimensiones, cada una de las bases para los estados ligados formadas por las soluciones separables de la ecuacion de Schroedinger en coordenadas polares y parabolicas se expresan en terminos de la otra.

  2. Electron impact ionization of atomic hydrogen from the 1S and 2S states

    Energy Technology Data Exchange (ETDEWEB)

    Bartschat, K.; Bray, I.

    1996-05-01

    We present results from R-Matrix with Pseudo-States (RMPS) and Convergent Close-Coupling (CCC) calculations for electron impact total ionization of the 1S and 2S states of atomic hydrogen in the energy region from threshold to 100 eV. Particular attention is given to the near threshold region. We find the results for energies more than 2 eV above threshold to be in excellent agreement with the available experimental data. (authors). 19 refs., 3 figs.

  3. Ionisation of hydrogen-like atoms by a multiphoton absorption process

    International Nuclear Information System (INIS)

    The general expression for the amplitude of the probability of ionisation by a multiphoton absorption process is derived. Its non-relativistic limit is taken and the bipolar approximation is used for calculating the ionisation cross-section of hydrogen-like atoms. This latter involves the summation over intermediate virtual states by means of: a) a recursion relationship concerning angular functions, b) a particular technique which when applied to radial functions makes it possible to solve a system of inhomogeneous first-order differential equations. (authors)

  4. STEREO Observations of Energetic Neutral Hydrogen Atoms During the 2006 December 5 Solar Flare

    OpenAIRE

    Mewaldt, R A; Leske, R. A.; Stone, E. C.; Barghouty, A. F.; Labrador, A. W.; Cohen, C. M. S.; Cummings, A. C.; Davis, A J; von-Rosenvinge, T. T.; Wiedenbeck, M. E.

    2009-01-01

    We report the discovery of energetic neutral hydrogen atoms (ENAs) emitted during the X9 solar event of 2006 December 5. Beginning ~1 hr following the onset of this E79 flare, the Low Energy Telescopes (LETs) on both the STEREO A and B spacecraft observed a sudden burst of 1.6-15 MeV protons beginning hours before the onset of the main solar energetic particle event at Earth. More than 70% of these particles arrived from a longitude within ±10° of the Sun, consistent with the measurement reso...

  5. Multiphoton resonant ionization of hydrogen atom exposed to two-colour laser pulses

    Institute of Scientific and Technical Information of China (English)

    Wang Pei-Jie; Fang Yan

    2008-01-01

    This paper studies the multiphoton resonant ionization by two-colour laser pulses in the hydrogen atom by solving the time-dependent Schr(o)dinger equation.By fixing the parameters of fundamental laser field and scanning the frequency of second laser field,it finds that the ionization probability shows several resonance peaks and is also much larger than the linear superposition of probabilities by applying two lasers separately.The enhancement of the ionization happens when the system is resonantly pumped to the excited states by absorbing two or more colour photons non-sequentially.

  6. Electron capture by impact of highly partially stripped ions on hydrogen atom in low collision energies

    International Nuclear Information System (INIS)

    Based on the reaction windows of electron capture obtained by using the two-state Landau-Zener model, the electron capture processes in collision of bare ions and highly partially stripped ions with hydrogen atoms are analysed. The capture cross sections predicted by multichannel Landau-Zener method are reliable if the cross points between the initial and final diabatic potential energy curves are located in the corresponding reaction windows. The calculations by the multichannel Landau-Zener method show that the present theoretical results are in accord with the analyses for slow C3+ + H and 5+ + H collisions

  7. Numerical integration method applied to the study of atomic hydrogen in aluminoborate glass

    International Nuclear Information System (INIS)

    A method of data processing was applied to the study of decay kinetics of interstitial atomic hydrogen in x-irradiated aluminoborate glass. A system of differential kinetic equations was constructed considering multiple possible reactions. The solutions were evaluated by Runge-Kutta's method of numerical integration. A non-linear stability analysis was applied to the kinetic differential equations. It was concluded that these equations have stable solutions. The effect of changes in the parameters was analysed numerically. Several sets of fit parameters was found. The Arrhenius analysis of the sets of untrapping and recombination parameters showed that the activation energies can be determined with small error. (author)

  8. The Hydrogen Atom: a Review on the Birth of Modern Quantum Mechanics

    CERN Document Server

    Nanni, Luca

    2015-01-01

    The purpose of this work is to retrace the steps that were made by scientists of XIX century, like Bohr, Schrodinger, Heisenberg, Pauli, Dirac, for the formulation of what today represents the modern quantum mechanics and that, within two decades, put in question the classical physics. In this context, the study of the electronic structure of hydrogen atom has been the main starting point for the formulation of the theory and, till now, remains the only real case for which the quantum equation of motion can be solved exactly. The results obtained by each theory will be discussed critically, highlighting limits and potentials that allowed the further development of the quantum theory.

  9. Interaction of atomic hydrogen with anthracene and polyacene from density functional theory

    Science.gov (United States)

    Ferullo, Ricardo M.; Castellani, Norberto J.; Belelli, Patricia G.

    2016-03-01

    The interaction of atomic hydrogen with two linear polycyclic aromatic hydrocarbons (PAHs), anthracene and polyacene (the polymer of benzene), was studied within the density functional theory (DFT). Using a proper dispersion-corrected method (DFT-D) the preferential physisorption sites were explored. The activation barrier for the bond formation between a peripheral C and the incoming H was calculated to be 58.5 and 34.1 meV with pure DFT on anthracene and polyacene at its antiferromagnetic ground state, respectively. DFT-D, although improves the description of the physisorbed state, tends to underestimate the chemisorption barriers due an artifact arising from the dispersion correction.

  10. Traces of Lorentz symmetry breaking in a hydrogen atom at ground state

    International Nuclear Information System (INIS)

    Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schroedinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector. (orig.)

  11. Atomic and ionic spectrum lines below 2000A: hydrogen through argon

    International Nuclear Information System (INIS)

    A critical tabulation of observed spectral lines below 2000 angstroms has been prepared from the published literature up to July 1978. It is intended principally as an aid to those physicists and astronomers who deal with the spectra of highly stripped atoms. This report includes the first 18 elements, from hydrogen (including deuterium) through argon. The tabulation is divided into two main sections: the spectrum lines by spectrum, and a finding list. The entries for each element give the ionization species, ground state term, and ionization potential, as well as the best values of vacuum wavelength, intensity, and classification. A list of the pertinent references is appended at the end

  12. Traces of Lorentz symmetry breaking in a hydrogen atom at ground state

    Energy Technology Data Exchange (ETDEWEB)

    Borges, L.H.C. [Universidade Federal do ABC, Centro de Ciencias Naturais e Humanas, Santo Andre, SP (Brazil); Barone, F.A. [IFQ-Universidade Federal de Itajuba, Itajuba, MG (Brazil)

    2016-02-15

    Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schroedinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector. (orig.)

  13. First-principles calculation on binding energy of an interstitial hydrogen atom around a screw dislocation in BCC iron

    International Nuclear Information System (INIS)

    The binding energy of an interstitial hydrogen atom at various lattice sites around the a0/2[111] screw dislocation core in BCC iron has been determined using the first-principles calculation. The calculation was based on the core structure of a screw dislocation with symmetric displacement field, which was obtained using the large-scale supercell containing 231 atoms and 1 x 1 x 4 k-point samplings. The binding or trapping energy of a hydrogen atom at both the t-site (tetrahedral site) and o-site (octahedral site) near a core is found to be approximately 0.2 eV. (author)

  14. Hydrogen-atom attack on methyl viologen in aqueous solution studied by pulse radiolysis

    International Nuclear Information System (INIS)

    Using hydrogen at high pressures of up to 150 bar as an OH scavenger in aqueous MV2+ solutions (pH 1) it is possible to differentiate between two kinds of transient formed simultaneously by H-atom attack on methyl viologen. One of them is assigned to an H adduct on the N atom, MV+H+, with absorption bands identical to those of the radical cation, MV+. The MV+H+ species deprotonates forming the long-lived radical cation, MV+. The second type of transient produced is attributed to an H-adduct on the ring carbon, MV2+H, decaying by second-order kinetics. The formation of MV+ by electron transfer from the propan-2-ol radical has been reinvestigated (pH 0 to 7); its absorption spectrum does not change in this pH range. Rate constants and molar extinction coefficients are presented. (U.K.)

  15. Large Z effects in hydrogen-like atoms caused by radiation component of electronic AMM

    International Nuclear Information System (INIS)

    The behaviour of electronic levels in hydrogen-like atoms with account of nonperturbative interaction of radiative component of free electron magnetic moment Δgfree with the Coulomb field of atomic nuclei of charge Z is studied, including the region Z > 137. It is shown that for Zα ≪ 1 the shift of energy levels is determined quite effectively from matrix elements of corresponding Dirac-Pauli operator with relativistic Coulomb wave functions. At the same time, for superheavy nuclei with Z∼170 the shift, caused by Δgfree, is essentially nonperturbative, behaves near the threshold of negative continuum like Z5, exceeding all the known estimates of radiative corrections from vacuum polarization and electronic self-energy, and turns out to be at least of the same order as nuclei charge screening effects from filled electronic shells

  16. Hidden momentum in a hydrogen atom and the Lorentz force law

    CERN Document Server

    Filho, J S Oliveira

    2015-01-01

    By using perturbation theory, we show that an hydrogen atom with magnetic moment due to the orbital angular momentum of the electron has hidden momentum in the presence of an external electric field. This means that the atomic electronic cloud has a nonzero linear momentum in its center of mass rest frame due to a relativistic effect. This is completely analogous to the hidden momentum that a classical current loop has in the presence of an external electric field. We discuss that this effect is essential for the validity of the Lorentz force law in quantum systems. We also connect our results to the secular Abraham-Minkowski debate about the momentum of light in material media.

  17. Non-dipole effects in multiphoton ionization of hydrogen atom in short superintense laser fields

    International Nuclear Information System (INIS)

    The development of novel light sources has enabled the realization of high-precision experiments investigating various non-linear processes in the dynamics of atomic, molecular, and ionic systems interacting with high intense laser pulses. At high intensities or short wavelengths, the analysis of these experiments would definitely require a reliable non-perturbative solution of the time-dependent Schroedinger or Dirac equation. These solutions should consider both the temporal and the spatial intensity variations of the laser pulse.We have solved the non-relativistic time dependent Schroedinger equation for a ground state hydrogen atom interacting with short intense spatially and temporally resolved laser fields corresponding to the multiphoton ATI regime for a monochromatic source with λ= 800 nm. We shall analyse the effects of the A2 term and the corresponding orders of the multipolar expansion of the transition matrix.

  18. A unified numerical model of collisional depolarization and broadening rates due to hydrogen atom collisions

    CERN Document Server

    Derouich, M; Barklem, P S

    2015-01-01

    Interpretation of solar polarization spectra accounting for partial or complete frequency redistribution requires data on various collisional processes. Data for depolarization and polarization transfer are needed but often missing, while data for collisional broadening are usually more readily available. Recent work by Sahal-Br\\'echot and Bommier concluded that despite underlying similarities in the physics of collisional broadening and depolarization processes, relationships between them are not possible to derive purely analytically. We aim to derive accurate numerical relationships between the collisional broadening rates and the collisional depolarization and polarization transfer rates due to hydrogen atom collisions. Such relationships would enable accurate and efficient estimation of collisional data for solar applications. Using earlier results for broadening and depolarization processes based on general (i.e. not specific to a given atom), semi-classical calculations employing interaction potentials...

  19. Resonance and interference phenomena in the photoionisation of a hydrogen atom in a uniform electric field

    International Nuclear Information System (INIS)

    The photoionisation cross section for a hydrogen atom placed in a uniform electric field is calculated using separation of the variables in parabolic coordinates and the semiclassical approximation with account for the tunnelling and reflection above the top of the potential barrier. The equations defining the resonance positions and widths are obtained and analysed for energies below and above the potential barrier. The analytical expressions for the parameters of resonances lying above the barrier are obtained for the first time. It is shown that in the vicinity of the resonance the cross section can be well parametrised by Fano's formula. The approximate expressions for the profile index are deduced. The analytical results are compared with numerical calculation data. The recent experiments on the photoionisation of rubidium and sodium atoms are discussed. (author)

  20. Positronium formation and ionization in slow positron-hydrogen atom collisions

    Energy Technology Data Exchange (ETDEWEB)

    Janev, R.K. [International Atomic Energy Agency, PO Box 100, A-1400 Vienna (Austria); Solov' ev, E.A. [Research Centre for Energy and Informatics, Macedonian Academy of Sciences and Arts, PO Box 428, 9100 Skopje (Macedonia, The Former Yugoslav Republic of)

    1999-07-14

    The electron capture and ionization processes in slow collisions of positrons with hydrogen atoms are considered within the advanced adiabatic approach to atomic collisions. The mass asymmetry of the (p,e{sup -},e{sup +}) collision system is properly taken into account. The calculated positronium formation and ionization cross sections compare favourably with the available experimental data in the adiabatic energy region. It is shown that the potential energy curve of the 2p {sigma} molecular state supports a quasi-bound level of the three-particle (p,e{sup +},e{sup -}) system with an energy of -0.3 eV and decay width of 0.15 eV, approximately. (author)